(2S,4R)-N-[8-[5-[[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[(5-phenylmethoxy-2-pyridinyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]amino]pyrimidin-2-yl]naphthalen-2-yl]-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide

C64H55F2N13O7 — CID 144912177

IUPAC(2S,4R)-N-[8-[5-[[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[(5-phenylmethoxy-2-pyridinyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]amino]pyrimidin-2-yl]naphthalen-2-yl]-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2ccc3cccc(-c4ncc(Nc5ccc6c(c5)c(C(C)=O)cn6CC(=O)N5C[C@H](F)C[C@H]5C(=O)Nc5ccc(OCc6ccccc6)cn5)cn4)c3c2)c2ccc(Nc3cncnc3)cc12
InChIInChI=1S/C64H55F2N13O7/c1-37(80)53-31-76(55-16-13-43(22-51(53)55)72-46-24-67-36-68-25-46)33-60(82)78-29-41(65)19-57(78)63(84)74-45-12-11-40-9-6-10-49(50(40)21-45)62-70-26-47(27-71-62)73-44-14-17-56-52(23-44)54(38(2)81)32-77(56)34-61(83)79-30-42(66)20-58(79)64(85)75-59-18-15-48(28-69-59)86-35-39-7-4-3-5-8-39/h3-18,21-28,31-32,36,41-42,57-58,72-73H,19-20,29-30,33-35H2,1-2H3,(H,74,84)(H,69,75,85)/t41-,42-,57+,58+/m1/s1
InChIKeyRXXCFKYHRMDUQD-GURKCMSLSA-N
MW1156.22 g/mol
LogP10.02
Rot. Bonds18

About (2S,4R)-N-[8-[5-[[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[(5-phenylmethoxy-2-pyridinyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]amino]pyrimidin-2-yl]naphthalen-2-yl]-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-N-[8-[5-[[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[(5-phenylmethoxy-2-pyridinyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]amino]pyrimidin-2-yl]naphthalen-2-yl]-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 144912177) has the molecular formula C64H55F2N13O7 and a molecular weight of 1156.22 g/mol. Its IUPAC name is (2S,4R)-N-[8-[5-[[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[(5-phenylmethoxy-2-pyridinyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]amino]pyrimidin-2-yl]naphthalen-2-yl]-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[8-[5-[[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[(5-phenylmethoxy-2-pyridinyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]amino]pyrimidin-2-yl]naphthalen-2-yl]-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID144912177
Molecular FormulaC64H55F2N13O7
Molecular Weight1156.22 g/mol
Exact Mass1155.43
IUPAC Name(2S,4R)-N-[8-[5-[[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[(5-phenylmethoxy-2-pyridinyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]amino]pyrimidin-2-yl]naphthalen-2-yl]-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2ccc3cccc(-c4ncc(Nc5ccc6c(c5)c(C(C)=O)cn6CC(=O)N5C[C@H](F)C[C@H]5C(=O)Nc5ccc(OCc6ccccc6)cn5)cn4)c3c2)c2ccc(Nc3cncnc3)cc12
InChIInChI=1S/C64H55F2N13O7/c1-37(80)53-31-76(55-16-13-43(22-51(53)55)72-46-24-67-36-68-25-46)33-60(82)78-29-41(65)19-57(78)63(84)74-45-12-11-40-9-6-10-49(50(40)21-45)62-70-26-47(27-71-62)73-44-14-17-56-52(23-44)54(38(2)81)32-77(56)34-61(83)79-30-42(66)20-58(79)64(85)75-59-18-15-48(28-69-59)86-35-39-7-4-3-5-8-39/h3-18,21-28,31-32,36,41-42,57-58,72-73H,19-20,29-30,33-35H2,1-2H3,(H,74,84)(H,69,75,85)/t41-,42-,57+,58+/m1/s1
InChIKeyRXXCFKYHRMDUQD-GURKCMSLSA-N
XLogP10.02
TPSA240.56 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001156.22
LogP ≤ 510.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Analyze (2S,4R)-N-[8-[5-[[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[(5-phenylmethoxy-2-pyridinyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]amino]pyrimidin-2-yl]naphthalen-2-yl]-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide with MolForge

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Related Compounds

US10660876, Cmpd No. 75
CID 118322515
(2S,4R)-1-(2-(3-acetyl-5-(pyrimidin-5-ylamino)-1H-indol-1-yl)acetyl)-N-(5-(benzyloxy)pyridin-2-yl)-4-fluoropyrrolidine-2-carboxamide
CID 118322648
7-[[6-[(Dimethylamino)-methyl]-5-tetrahydropy-ran-4-yloxy-2-pyridyl]amino]-4-(7-fluoroimidazo [1,2-a]pyridin-3-yl)isoindolin-1-one
CID 156164048
US10994015, Example 301
CID 135205142
US10660876, Cmpd No. 74
CID 118322547
Methyl 2-amino-5-[1-[[3-[2-[2-[[2-[3-[[2-methyl-3-[3-phenylmethoxycarbonyl-4-(trifluoromethoxymethylideneamino)benzoyl]indolizin-1-yl]carbamoyl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]benzoyl]amino]imidazo[1,5-a]pyridine-3-carbonyl]benzoate
CID 57614293
6-fluoro-N-[4-[6-fluoro-2,4-dioxo-1-[3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]phenyl]-1,7-naphthyridin-3-yl]cyclohexyl]imidazo[1,2-a]pyridine-2-carboxamide
CID 68486006
Methyl 2-amino-5-[1-[[3-[2-[2-[[2-[3-[[2-methyl-3-[3-phenylmethoxycarbonyl-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]indolizin-1-yl]carbamoyl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]benzoyl]amino]imidazo[1,5-a]pyridine-3-carbonyl]benzoate
CID 87679261
1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]pyrrolidine-2-carboxamide
CID 123844875
1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[8-[3-[1-[2-[2-[[4-(aminomethyl)phenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(pyrimidin-5-ylamino)indol-3-yl]-3-oxopropoxy]-6-methyl-3,4-dihydro-2H-chromen-4-yl]-4-fluoropyrrolidine-2-carboxamide
CID 123903036
(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[8-[3-[1-[2-[(2S,4R)-2-[[4-(aminomethyl)phenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(pyrimidin-5-ylamino)indol-3-yl]-3-oxopropoxy]-6-methyl-3,4-dihydro-2H-chromen-4-yl]-4-fluoropyrrolidine-2-carboxamide
CID 144912192
7-[[5-[4-[7-fluoro-3-[7-[[5-[(3R,4R)-4-fluoro-3-hydroxypiperidin-1-yl]-2-pyridinyl]amino]-1-oxo-2,3-dihydroisoindol-4-yl]imidazo[1,2-a]pyridin-8-yl]oxy-4-(morpholin-4-ylmethyl)piperidin-1-yl]-2-pyridinyl]amino]-4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-2,3-dihydroisoindol-1-one
CID 156166587

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[8-[5-[[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[(5-phenylmethoxy-2-pyridinyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]amino]pyrimidin-2-yl]naphthalen-2-yl]-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[8-[5-[[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[(5-phenylmethoxy-2-pyridinyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]amino]pyrimidin-2-yl]naphthalen-2-yl]-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide (CID 144912177) is (2S,4R)-N-[8-[5-[[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[(5-phenylmethoxy-2-pyridinyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]amino]pyrimidin-2-yl]naphthalen-2-yl]-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[8-[5-[[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[(5-phenylmethoxy-2-pyridinyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]amino]pyrimidin-2-yl]naphthalen-2-yl]-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[8-[5-[[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[(5-phenylmethoxy-2-pyridinyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]amino]pyrimidin-2-yl]naphthalen-2-yl]-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2ccc3cccc(-c4ncc(Nc5ccc6c(c5)c(C(C)=O)cn6CC(=O)N5C[C@H](F)C[C@H]5C(=O)Nc5ccc(OCc6ccccc6)cn5)cn4)c3c2)c2ccc(Nc3cncnc3)cc12.
What is the InChIKey of (2S,4R)-N-[8-[5-[[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[(5-phenylmethoxy-2-pyridinyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]amino]pyrimidin-2-yl]naphthalen-2-yl]-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is RXXCFKYHRMDUQD-GURKCMSLSA-N. The full InChI is InChI=1S/C64H55F2N13O7/c1-37(80)53-31-76(55-16-13-43(22-51(53)55)72-46-24-67-36-68-25-46)33-60(82)78-29-41(65)19-57(78)63(84)74-45-12-11-40-9-6-10-49(50(40)21-45)62-70-26-47(27-71-62)73-44-14-17-56-52(23-44)54(38(2)81)32-77(56)34-61(83)79-30-42(66)20-58(79)64(85)75-59-18-15-48(28-69-59)86-35-39-7-4-3-5-8-39/h3-18,21-28,31-32,36,41-42,57-58,72-73H,19-20,29-30,33-35H2,1-2H3,(H,74,84)(H,69,75,85)/t41-,42-,57+,58+/m1/s1.
What are the key properties of (2S,4R)-N-[8-[5-[[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[(5-phenylmethoxy-2-pyridinyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]amino]pyrimidin-2-yl]naphthalen-2-yl]-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-N-[8-[5-[[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[(5-phenylmethoxy-2-pyridinyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]amino]pyrimidin-2-yl]naphthalen-2-yl]-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 1156.22 g/mol, XLogP of 10.02, 18 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[8-[5-[[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[(5-phenylmethoxy-2-pyridinyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]amino]pyrimidin-2-yl]naphthalen-2-yl]-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 144912177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).