[4-[[(2S)-4,4-difluoro-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl N-[1-[4-(3-methylidene-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamate;[4-[2-[(2S)-1-[(2S,4S)-4-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]-4,4-difluoropyrrolidin-2-yl]-2-oxoethyl]phenyl]methyl N-[1-[4-(3-methylidene-9-phenyl-2H-imidazo[2,1-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamate;[4-[2-[(2S,4S)-1-[(2S,4S)-4-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]-4-fluoropyrrolidin-2-yl]-2-oxoethyl]phenyl]methyl N-[1-[4-(3-methylidene-9-phenyl-2H-imidazo[2,1-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamate;[4-[2-[(2S)-1-[(2S,4S)-4-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]methyl N-[1-[4-(3-methylidene-9-phenyl-2H-imidazo[2,1-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamate

C219H199F5N30O23 — CID 157105459

IUPAC[4-[[(2S)-4,4-difluoro-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl N-[1-[4-(3-methylidene-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamate;[4-[2-[(2S)-1-[(2S,4S)-4-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]-4,4-difluoropyrrolidin-2-yl]-2-oxoethyl]phenyl]methyl N-[1-[4-(3-methylidene-9-phenyl-2H-imidazo[2,1-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamate;[4-[2-[(2S,4S)-1-[(2S,4S)-4-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]-4-fluoropyrrolidin-2-yl]-2-oxoethyl]phenyl]methyl N-[1-[4-(3-methylidene-9-phenyl-2H-imidazo[2,1-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamate;[4-[2-[(2S)-1-[(2S,4S)-4-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]methyl N-[1-[4-(3-methylidene-9-phenyl-2H-imidazo[2,1-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamate
SMILESC=C1CN=C2c3cc(-c4ccccc4)c(-c4ccc(C5(NC(=O)OCc6ccc(CC(=O)[C@@H]7CC(F)(F)CN7C(=O)[C@@H]7C[C@@H](CC(=O)N8Cc9ccccc9C8)C(=O)N7)cc6)CCC5)cc4)nc3C=CN12.C=C1CN=C2c3cc(-c4ccccc4)c(-c4ccc(C5(NC(=O)OCc6ccc(CC(=O)[C@@H]7CCCN7C(=O)[C@@H]7C[C@@H](CC(=O)N8Cc9ccccc9C8)C(=O)N7)cc6)CCC5)cc4)nc3C=CN12.C=C1CN=C2c3cc(-c4ccccc4)c(-c4ccc(C5(NC(=O)OCc6ccc(CC(=O)[C@@H]7C[C@H](F)CN7C(=O)[C@@H]7C[C@@H](CC(=O)N8Cc9ccccc9C8)C(=O)N7)cc6)CCC5)cc4)nc3C=CN12.C=C1NN=C2c3cc(-c4ccccc4)c(-c4ccc(C5(NC(=O)OCc6ccc(NC(=O)[C@@H]7CC(F)(F)CN7C(=O)CNC(=O)c7ccnc8ccccc78)cc6)CCC5)cc4)nc3C=CN12
InChIInChI=1S/C56H51F2N7O6.C56H52FN7O6.C56H53N7O6.C51H43F2N9O5/c1-34-29-59-51-44-27-43(37-8-3-2-4-9-37)50(60-45(44)20-23-64(34)51)38-16-18-42(19-17-38)55(21-7-22-55)62-54(70)71-32-36-14-12-35(13-15-36)24-48(66)47-28-56(57,58)33-65(47)53(69)46-25-41(52(68)61-46)26-49(67)63-30-39-10-5-6-11-40(39)31-63;1-34-29-58-52-45-28-44(37-8-3-2-4-9-37)51(59-46(45)20-23-63(34)52)38-16-18-42(19-17-38)56(21-7-22-56)61-55(69)70-33-36-14-12-35(13-15-36)24-49(65)48-27-43(57)32-64(48)54(68)47-25-41(53(67)60-47)26-50(66)62-30-39-10-5-6-11-40(39)31-62;1-35-31-57-52-45-30-44(38-9-3-2-4-10-38)51(58-46(45)22-26-62(35)52)39-18-20-43(21-19-39)56(23-8-24-56)60-55(68)69-34-37-16-14-36(15-17-37)27-49(64)48-13-7-25-63(48)54(67)47-28-42(53(66)59-47)29-50(65)61-32-40-11-5-6-12-41(40)33-61;1-31-59-60-46-40-26-39(33-8-3-2-4-9-33)45(57-42(40)21-25-61(31)46)34-14-16-35(17-15-34)50(22-7-23-50)58-49(66)67-29-32-12-18-36(19-13-32)56-48(65)43-27-51(52,53)30-62(43)44(63)28-55-47(64)38-20-24-54-41-11-6-5-10-37(38)41/h2-6,8-20,23,27,41,46-47H,1,7,21-22,24-26,28-33H2,(H,61,68)(H,62,70);2-6,8-20,23,28,41,43,47-48H,1,7,21-22,24-27,29-33H2,(H,60,67)(H,61,69);2-6,9-12,14-22,26,30,42,47-48H,1,7-8,13,23-25,27-29,31-34H2,(H,59,66)(H,60,68);2-6,8-21,24-26,43,59H,1,7,22-23,27-30H2,(H,55,64)(H,56,65)(H,58,66)/t41-,46-,47-;41-,43-,47-,48-;42-,47-,48-;43-/m0000/s1
InChIKeyAGGBVAIPWCVCAT-XHCPWFEKSA-N
MW3714.18 g/mol
LogP31.55
Rot. Bonds47

About [4-[[(2S)-4,4-difluoro-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl N-[1-[4-(3-methylidene-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamate;[4-[2-[(2S)-1-[(2S,4S)-4-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]-4,4-difluoropyrrolidin-2-yl]-2-oxoethyl]phenyl]methyl N-[1-[4-(3-methylidene-9-phenyl-2H-imidazo[2,1-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamate;[4-[2-[(2S,4S)-1-[(2S,4S)-4-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]-4-fluoropyrrolidin-2-yl]-2-oxoethyl]phenyl]methyl N-[1-[4-(3-methylidene-9-phenyl-2H-imidazo[2,1-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamate;[4-[2-[(2S)-1-[(2S,4S)-4-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]methyl N-[1-[4-(3-methylidene-9-phenyl-2H-imidazo[2,1-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamate

[4-[[(2S)-4,4-difluoro-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl N-[1-[4-(3-methylidene-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamate;[4-[2-[(2S)-1-[(2S,4S)-4-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]-4,4-difluoropyrrolidin-2-yl]-2-oxoethyl]phenyl]methyl N-[1-[4-(3-methylidene-9-phenyl-2H-imidazo[2,1-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamate;[4-[2-[(2S,4S)-1-[(2S,4S)-4-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]-4-fluoropyrrolidin-2-yl]-2-oxoethyl]phenyl]methyl N-[1-[4-(3-methylidene-9-phenyl-2H-imidazo[2,1-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamate;[4-[2-[(2S)-1-[(2S,4S)-4-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]methyl N-[1-[4-(3-methylidene-9-phenyl-2H-imidazo[2,1-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamate (PubChem CID 157105459) has the molecular formula C219H199F5N30O23 and a molecular weight of 3714.18 g/mol. Its IUPAC name is [4-[[(2S)-4,4-difluoro-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl N-[1-[4-(3-methylidene-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamate;[4-[2-[(2S)-1-[(2S,4S)-4-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]-4,4-difluoropyrrolidin-2-yl]-2-oxoethyl]phenyl]methyl N-[1-[4-(3-methylidene-9-phenyl-2H-imidazo[2,1-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamate;[4-[2-[(2S,4S)-1-[(2S,4S)-4-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]-4-fluoropyrrolidin-2-yl]-2-oxoethyl]phenyl]methyl N-[1-[4-(3-methylidene-9-phenyl-2H-imidazo[2,1-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamate;[4-[2-[(2S)-1-[(2S,4S)-4-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]methyl N-[1-[4-(3-methylidene-9-phenyl-2H-imidazo[2,1-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamate.

Molecular Properties

Compound Name[4-[[(2S)-4,4-difluoro-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl N-[1-[4-(3-methylidene-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamate;[4-[2-[(2S)-1-[(2S,4S)-4-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]-4,4-difluoropyrrolidin-2-yl]-2-oxoethyl]phenyl]methyl N-[1-[4-(3-methylidene-9-phenyl-2H-imidazo[2,1-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamate;[4-[2-[(2S,4S)-1-[(2S,4S)-4-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]-4-fluoropyrrolidin-2-yl]-2-oxoethyl]phenyl]methyl N-[1-[4-(3-methylidene-9-phenyl-2H-imidazo[2,1-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamate;[4-[2-[(2S)-1-[(2S,4S)-4-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]methyl N-[1-[4-(3-methylidene-9-phenyl-2H-imidazo[2,1-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamate
PubChem CID157105459
Molecular FormulaC219H199F5N30O23
Molecular Weight3714.18 g/mol
Exact Mass3711.52
IUPAC Name[4-[[(2S)-4,4-difluoro-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl N-[1-[4-(3-methylidene-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamate;[4-[2-[(2S)-1-[(2S,4S)-4-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]-4,4-difluoropyrrolidin-2-yl]-2-oxoethyl]phenyl]methyl N-[1-[4-(3-methylidene-9-phenyl-2H-imidazo[2,1-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamate;[4-[2-[(2S,4S)-1-[(2S,4S)-4-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]-4-fluoropyrrolidin-2-yl]-2-oxoethyl]phenyl]methyl N-[1-[4-(3-methylidene-9-phenyl-2H-imidazo[2,1-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamate;[4-[2-[(2S)-1-[(2S,4S)-4-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]methyl N-[1-[4-(3-methylidene-9-phenyl-2H-imidazo[2,1-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamate
SMILESC=C1CN=C2c3cc(-c4ccccc4)c(-c4ccc(C5(NC(=O)OCc6ccc(CC(=O)[C@@H]7CC(F)(F)CN7C(=O)[C@@H]7C[C@@H](CC(=O)N8Cc9ccccc9C8)C(=O)N7)cc6)CCC5)cc4)nc3C=CN12.C=C1CN=C2c3cc(-c4ccccc4)c(-c4ccc(C5(NC(=O)OCc6ccc(CC(=O)[C@@H]7CCCN7C(=O)[C@@H]7C[C@@H](CC(=O)N8Cc9ccccc9C8)C(=O)N7)cc6)CCC5)cc4)nc3C=CN12.C=C1CN=C2c3cc(-c4ccccc4)c(-c4ccc(C5(NC(=O)OCc6ccc(CC(=O)[C@@H]7C[C@H](F)CN7C(=O)[C@@H]7C[C@@H](CC(=O)N8Cc9ccccc9C8)C(=O)N7)cc6)CCC5)cc4)nc3C=CN12.C=C1NN=C2c3cc(-c4ccccc4)c(-c4ccc(C5(NC(=O)OCc6ccc(NC(=O)[C@@H]7CC(F)(F)CN7C(=O)CNC(=O)c7ccnc8ccccc78)cc6)CCC5)cc4)nc3C=CN12
InChIInChI=1S/C56H51F2N7O6.C56H52FN7O6.C56H53N7O6.C51H43F2N9O5/c1-34-29-59-51-44-27-43(37-8-3-2-4-9-37)50(60-45(44)20-23-64(34)51)38-16-18-42(19-17-38)55(21-7-22-55)62-54(70)71-32-36-14-12-35(13-15-36)24-48(66)47-28-56(57,58)33-65(47)53(69)46-25-41(52(68)61-46)26-49(67)63-30-39-10-5-6-11-40(39)31-63;1-34-29-58-52-45-28-44(37-8-3-2-4-9-37)51(59-46(45)20-23-63(34)52)38-16-18-42(19-17-38)56(21-7-22-56)61-55(69)70-33-36-14-12-35(13-15-36)24-49(65)48-27-43(57)32-64(48)54(68)47-25-41(53(67)60-47)26-50(66)62-30-39-10-5-6-11-40(39)31-62;1-35-31-57-52-45-30-44(38-9-3-2-4-10-38)51(58-46(45)22-26-62(35)52)39-18-20-43(21-19-39)56(23-8-24-56)60-55(68)69-34-37-16-14-36(15-17-37)27-49(64)48-13-7-25-63(48)54(67)47-28-42(53(66)59-47)29-50(65)61-32-40-11-5-6-12-41(40)33-61;1-31-59-60-46-40-26-39(33-8-3-2-4-9-33)45(57-42(40)21-25-61(31)46)34-14-16-35(17-15-34)50(22-7-23-50)58-49(66)67-29-32-12-18-36(19-13-32)56-48(65)43-27-51(52,53)30-62(43)44(63)28-55-47(64)38-20-24-54-41-11-6-5-10-37(38)41/h2-6,8-20,23,27,41,46-47H,1,7,21-22,24-26,28-33H2,(H,61,68)(H,62,70);2-6,8-20,23,28,41,43,47-48H,1,7,21-22,24-27,29-33H2,(H,60,67)(H,61,69);2-6,9-12,14-22,26,30,42,47-48H,1,7-8,13,23-25,27-29,31-34H2,(H,59,66)(H,60,68);2-6,8-21,24-26,43,59H,1,7,22-23,27-30H2,(H,55,64)(H,56,65)(H,58,66)/t41-,46-,47-;41-,43-,47-,48-;42-,47-,48-;43-/m0000/s1
InChIKeyAGGBVAIPWCVCAT-XHCPWFEKSA-N
XLogP31.55
TPSA631.08 Ų
H-Bond Donors10
H-Bond Acceptors37
Rotatable Bonds47
Heavy Atoms277
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003714.18
LogP ≤ 531.55
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1037

Analyze [4-[[(2S)-4,4-difluoro-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl N-[1-[4-(3-methylidene-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamate;[4-[2-[(2S)-1-[(2S,4S)-4-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]-4,4-difluoropyrrolidin-2-yl]-2-oxoethyl]phenyl]methyl N-[1-[4-(3-methylidene-9-phenyl-2H-imidazo[2,1-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamate;[4-[2-[(2S,4S)-1-[(2S,4S)-4-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]-4-fluoropyrrolidin-2-yl]-2-oxoethyl]phenyl]methyl N-[1-[4-(3-methylidene-9-phenyl-2H-imidazo[2,1-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamate;[4-[2-[(2S)-1-[(2S,4S)-4-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]methyl N-[1-[4-(3-methylidene-9-phenyl-2H-imidazo[2,1-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-4,4-difluoro-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl N-[1-[4-(3-methylidene-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamate;[4-[2-[(2S)-1-[(2S,4S)-4-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]-4,4-difluoropyrrolidin-2-yl]-2-oxoethyl]phenyl]methyl N-[1-[4-(3-methylidene-9-phenyl-2H-imidazo[2,1-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamate;[4-[2-[(2S,4S)-1-[(2S,4S)-4-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]-4-fluoropyrrolidin-2-yl]-2-oxoethyl]phenyl]methyl N-[1-[4-(3-methylidene-9-phenyl-2H-imidazo[2,1-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamate;[4-[2-[(2S)-1-[(2S,4S)-4-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]methyl N-[1-[4-(3-methylidene-9-phenyl-2H-imidazo[2,1-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamate?
The IUPAC name of [4-[[(2S)-4,4-difluoro-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl N-[1-[4-(3-methylidene-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamate;[4-[2-[(2S)-1-[(2S,4S)-4-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]-4,4-difluoropyrrolidin-2-yl]-2-oxoethyl]phenyl]methyl N-[1-[4-(3-methylidene-9-phenyl-2H-imidazo[2,1-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamate;[4-[2-[(2S,4S)-1-[(2S,4S)-4-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]-4-fluoropyrrolidin-2-yl]-2-oxoethyl]phenyl]methyl N-[1-[4-(3-methylidene-9-phenyl-2H-imidazo[2,1-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamate;[4-[2-[(2S)-1-[(2S,4S)-4-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]methyl N-[1-[4-(3-methylidene-9-phenyl-2H-imidazo[2,1-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamate (CID 157105459) is [4-[[(2S)-4,4-difluoro-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl N-[1-[4-(3-methylidene-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamate;[4-[2-[(2S)-1-[(2S,4S)-4-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]-4,4-difluoropyrrolidin-2-yl]-2-oxoethyl]phenyl]methyl N-[1-[4-(3-methylidene-9-phenyl-2H-imidazo[2,1-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamate;[4-[2-[(2S,4S)-1-[(2S,4S)-4-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]-4-fluoropyrrolidin-2-yl]-2-oxoethyl]phenyl]methyl N-[1-[4-(3-methylidene-9-phenyl-2H-imidazo[2,1-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamate;[4-[2-[(2S)-1-[(2S,4S)-4-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]methyl N-[1-[4-(3-methylidene-9-phenyl-2H-imidazo[2,1-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamate.
What is the SMILES notation for [4-[[(2S)-4,4-difluoro-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl N-[1-[4-(3-methylidene-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamate;[4-[2-[(2S)-1-[(2S,4S)-4-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]-4,4-difluoropyrrolidin-2-yl]-2-oxoethyl]phenyl]methyl N-[1-[4-(3-methylidene-9-phenyl-2H-imidazo[2,1-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamate;[4-[2-[(2S,4S)-1-[(2S,4S)-4-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]-4-fluoropyrrolidin-2-yl]-2-oxoethyl]phenyl]methyl N-[1-[4-(3-methylidene-9-phenyl-2H-imidazo[2,1-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamate;[4-[2-[(2S)-1-[(2S,4S)-4-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]methyl N-[1-[4-(3-methylidene-9-phenyl-2H-imidazo[2,1-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamate?
The canonical SMILES for [4-[[(2S)-4,4-difluoro-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl N-[1-[4-(3-methylidene-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamate;[4-[2-[(2S)-1-[(2S,4S)-4-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]-4,4-difluoropyrrolidin-2-yl]-2-oxoethyl]phenyl]methyl N-[1-[4-(3-methylidene-9-phenyl-2H-imidazo[2,1-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamate;[4-[2-[(2S,4S)-1-[(2S,4S)-4-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]-4-fluoropyrrolidin-2-yl]-2-oxoethyl]phenyl]methyl N-[1-[4-(3-methylidene-9-phenyl-2H-imidazo[2,1-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamate;[4-[2-[(2S)-1-[(2S,4S)-4-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]methyl N-[1-[4-(3-methylidene-9-phenyl-2H-imidazo[2,1-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamate is C=C1CN=C2c3cc(-c4ccccc4)c(-c4ccc(C5(NC(=O)OCc6ccc(CC(=O)[C@@H]7CC(F)(F)CN7C(=O)[C@@H]7C[C@@H](CC(=O)N8Cc9ccccc9C8)C(=O)N7)cc6)CCC5)cc4)nc3C=CN12.C=C1CN=C2c3cc(-c4ccccc4)c(-c4ccc(C5(NC(=O)OCc6ccc(CC(=O)[C@@H]7CCCN7C(=O)[C@@H]7C[C@@H](CC(=O)N8Cc9ccccc9C8)C(=O)N7)cc6)CCC5)cc4)nc3C=CN12.C=C1CN=C2c3cc(-c4ccccc4)c(-c4ccc(C5(NC(=O)OCc6ccc(CC(=O)[C@@H]7C[C@H](F)CN7C(=O)[C@@H]7C[C@@H](CC(=O)N8Cc9ccccc9C8)C(=O)N7)cc6)CCC5)cc4)nc3C=CN12.C=C1NN=C2c3cc(-c4ccccc4)c(-c4ccc(C5(NC(=O)OCc6ccc(NC(=O)[C@@H]7CC(F)(F)CN7C(=O)CNC(=O)c7ccnc8ccccc78)cc6)CCC5)cc4)nc3C=CN12.
What is the InChIKey of [4-[[(2S)-4,4-difluoro-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl N-[1-[4-(3-methylidene-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamate;[4-[2-[(2S)-1-[(2S,4S)-4-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]-4,4-difluoropyrrolidin-2-yl]-2-oxoethyl]phenyl]methyl N-[1-[4-(3-methylidene-9-phenyl-2H-imidazo[2,1-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamate;[4-[2-[(2S,4S)-1-[(2S,4S)-4-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]-4-fluoropyrrolidin-2-yl]-2-oxoethyl]phenyl]methyl N-[1-[4-(3-methylidene-9-phenyl-2H-imidazo[2,1-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamate;[4-[2-[(2S)-1-[(2S,4S)-4-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]methyl N-[1-[4-(3-methylidene-9-phenyl-2H-imidazo[2,1-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamate?
The InChIKey is AGGBVAIPWCVCAT-XHCPWFEKSA-N. The full InChI is InChI=1S/C56H51F2N7O6.C56H52FN7O6.C56H53N7O6.C51H43F2N9O5/c1-34-29-59-51-44-27-43(37-8-3-2-4-9-37)50(60-45(44)20-23-64(34)51)38-16-18-42(19-17-38)55(21-7-22-55)62-54(70)71-32-36-14-12-35(13-15-36)24-48(66)47-28-56(57,58)33-65(47)53(69)46-25-41(52(68)61-46)26-49(67)63-30-39-10-5-6-11-40(39)31-63;1-34-29-58-52-45-28-44(37-8-3-2-4-9-37)51(59-46(45)20-23-63(34)52)38-16-18-42(19-17-38)56(21-7-22-56)61-55(69)70-33-36-14-12-35(13-15-36)24-49(65)48-27-43(57)32-64(48)54(68)47-25-41(53(67)60-47)26-50(66)62-30-39-10-5-6-11-40(39)31-62;1-35-31-57-52-45-30-44(38-9-3-2-4-10-38)51(58-46(45)22-26-62(35)52)39-18-20-43(21-19-39)56(23-8-24-56)60-55(68)69-34-37-16-14-36(15-17-37)27-49(64)48-13-7-25-63(48)54(67)47-28-42(53(66)59-47)29-50(65)61-32-40-11-5-6-12-41(40)33-61;1-31-59-60-46-40-26-39(33-8-3-2-4-9-33)45(57-42(40)21-25-61(31)46)34-14-16-35(17-15-34)50(22-7-23-50)58-49(66)67-29-32-12-18-36(19-13-32)56-48(65)43-27-51(52,53)30-62(43)44(63)28-55-47(64)38-20-24-54-41-11-6-5-10-37(38)41/h2-6,8-20,23,27,41,46-47H,1,7,21-22,24-26,28-33H2,(H,61,68)(H,62,70);2-6,8-20,23,28,41,43,47-48H,1,7,21-22,24-27,29-33H2,(H,60,67)(H,61,69);2-6,9-12,14-22,26,30,42,47-48H,1,7-8,13,23-25,27-29,31-34H2,(H,59,66)(H,60,68);2-6,8-21,24-26,43,59H,1,7,22-23,27-30H2,(H,55,64)(H,56,65)(H,58,66)/t41-,46-,47-;41-,43-,47-,48-;42-,47-,48-;43-/m0000/s1.
What are the key properties of [4-[[(2S)-4,4-difluoro-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl N-[1-[4-(3-methylidene-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamate;[4-[2-[(2S)-1-[(2S,4S)-4-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]-4,4-difluoropyrrolidin-2-yl]-2-oxoethyl]phenyl]methyl N-[1-[4-(3-methylidene-9-phenyl-2H-imidazo[2,1-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamate;[4-[2-[(2S,4S)-1-[(2S,4S)-4-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]-4-fluoropyrrolidin-2-yl]-2-oxoethyl]phenyl]methyl N-[1-[4-(3-methylidene-9-phenyl-2H-imidazo[2,1-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamate;[4-[2-[(2S)-1-[(2S,4S)-4-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]methyl N-[1-[4-(3-methylidene-9-phenyl-2H-imidazo[2,1-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamate?
[4-[[(2S)-4,4-difluoro-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl N-[1-[4-(3-methylidene-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamate;[4-[2-[(2S)-1-[(2S,4S)-4-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]-4,4-difluoropyrrolidin-2-yl]-2-oxoethyl]phenyl]methyl N-[1-[4-(3-methylidene-9-phenyl-2H-imidazo[2,1-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamate;[4-[2-[(2S,4S)-1-[(2S,4S)-4-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]-4-fluoropyrrolidin-2-yl]-2-oxoethyl]phenyl]methyl N-[1-[4-(3-methylidene-9-phenyl-2H-imidazo[2,1-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamate;[4-[2-[(2S)-1-[(2S,4S)-4-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]methyl N-[1-[4-(3-methylidene-9-phenyl-2H-imidazo[2,1-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamate has a molecular weight of 3714.18 g/mol, XLogP of 31.55, 47 rotatable bonds, 10 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2S)-4,4-difluoro-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl N-[1-[4-(3-methylidene-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamate;[4-[2-[(2S)-1-[(2S,4S)-4-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]-4,4-difluoropyrrolidin-2-yl]-2-oxoethyl]phenyl]methyl N-[1-[4-(3-methylidene-9-phenyl-2H-imidazo[2,1-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamate;[4-[2-[(2S,4S)-1-[(2S,4S)-4-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]-4-fluoropyrrolidin-2-yl]-2-oxoethyl]phenyl]methyl N-[1-[4-(3-methylidene-9-phenyl-2H-imidazo[2,1-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamate;[4-[2-[(2S)-1-[(2S,4S)-4-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]methyl N-[1-[4-(3-methylidene-9-phenyl-2H-imidazo[2,1-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]carbamate is sourced from PubChem (CID 157105459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).