N-[1-[3-(4-cyclopropylphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[4-oxo-3-(6-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-yl]ethyl]acetamide;2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[4-oxo-3-(6-propan-2-yl-3-pyridinyl)quinazolin-2-yl]ethyl]acetamide;2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-(6-pyrazolo[1,5-a]pyridin-6-yl-1H-pyrazolo[4,5-b]pyridin-5-yl)ethyl]acetamide;N-[2-(3,5-difluorophenyl)-1-[4-oxo-3-(6-propan-2-yl-3-pyridinyl)quinazolin-2-yl]ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide

C166H132F26N32O10 — CID 158704526

IUPACN-[1-[3-(4-cyclopropylphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[4-oxo-3-(6-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-yl]ethyl]acetamide;2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[4-oxo-3-(6-propan-2-yl-3-pyridinyl)quinazolin-2-yl]ethyl]acetamide;2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-(6-pyrazolo[1,5-a]pyridin-6-yl-1H-pyrazolo[4,5-b]pyridin-5-yl)ethyl]acetamide;N-[2-(3,5-difluorophenyl)-1-[4-oxo-3-(6-propan-2-yl-3-pyridinyl)quinazolin-2-yl]ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide
SMILESCC(C)c1ccc(-n2c(C(Cc3cc(F)cc(F)c3)NC(=O)Cc3c[nH]c4ccc(O)cc34)nc3ccccc3c2=O)cn1.CC(C)c1ccc(-n2c(C(Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)F)c4c3C(F)(F)C3C[C@H]43)nc3ncccc3c2=O)cn1.CC(C)c1ccc(-n2c(C(Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)nc3ccccc3c2=O)cn1.O=C(Cn1nc(C(F)F)c2c1C(F)(F)C1C[C@H]21)NC(Cc1cc(F)cc(F)c1)c1nc2cn[nH]c2cc1-c1ccc2ccnn2c1.O=C(Cn1nc(C(F)F)c2c1C(F)(F)C1C[C@H]21)NC(Cc1cc(F)cc(F)c1)c1nc2ncccc2c(=O)n1-c1ccc(C2CC2)cc1
InChIInChI=1S/C34H26F6N6O2.C34H28F6N6O2.C34H29F2N5O3.C33H27F6N7O2.C31H22F6N8O/c35-19-10-16(11-20(36)13-19)12-25(42-26(47)15-45-29-27(28(44-45)30(37)38)23-14-24(23)34(29,39)40)32-43-31-22(2-1-9-41-31)33(48)46(32)21-7-5-18(6-8-21)17-3-4-17;1-16(2)24-8-7-20(14-41-24)46-32(43-25-6-4-3-5-21(25)33(46)48)26(11-17-9-18(35)12-19(36)10-17)42-27(47)15-45-30-28(29(44-45)31(37)38)22-13-23(22)34(30,39)40;1-19(2)28-9-7-24(18-38-28)41-33(40-30-6-4-3-5-26(30)34(41)44)31(13-20-11-22(35)15-23(36)12-20)39-32(43)14-21-17-37-29-10-8-25(42)16-27(21)29;1-15(2)23-6-5-19(13-41-23)46-31(43-30-20(32(46)48)4-3-7-40-30)24(10-16-8-17(34)11-18(35)9-16)42-25(47)14-45-28-26(27(44-45)29(36)37)21-12-22(21)33(28,38)39;32-16-5-14(6-17(33)8-16)7-23(40-25(46)13-45-29-26(28(43-45)30(34)35)20-9-21(20)31(29,36)37)27-19(10-22-24(41-27)11-38-42-22)15-1-2-18-3-4-39-44(18)12-15/h1-2,5-11,13,17,23-25,30H,3-4,12,14-15H2,(H,42,47);3-10,12,14,16,22-23,26,31H,11,13,15H2,1-2H3,(H,42,47);3-12,15-19,31,37,42H,13-14H2,1-2H3,(H,39,43);3-9,11,13,15,21-22,24,29H,10,12,14H2,1-2H3,(H,42,47);1-6,8,10-12,20-21,23,30H,7,9,13H2,(H,38,42)(H,40,46)/t23-,24?,25?;22-,23+,26?;;21-,22?,24?;20-,21?,23?/m00.00/s1
InChIKeyIHYJMSXLAPCDOC-QAJSKSFSSA-N
MW3229.04 g/mol
LogP31.03
Rot. Bonds43

About N-[1-[3-(4-cyclopropylphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[4-oxo-3-(6-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-yl]ethyl]acetamide;2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[4-oxo-3-(6-propan-2-yl-3-pyridinyl)quinazolin-2-yl]ethyl]acetamide;2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-(6-pyrazolo[1,5-a]pyridin-6-yl-1H-pyrazolo[4,5-b]pyridin-5-yl)ethyl]acetamide;N-[2-(3,5-difluorophenyl)-1-[4-oxo-3-(6-propan-2-yl-3-pyridinyl)quinazolin-2-yl]ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide

N-[1-[3-(4-cyclopropylphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[4-oxo-3-(6-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-yl]ethyl]acetamide;2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[4-oxo-3-(6-propan-2-yl-3-pyridinyl)quinazolin-2-yl]ethyl]acetamide;2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-(6-pyrazolo[1,5-a]pyridin-6-yl-1H-pyrazolo[4,5-b]pyridin-5-yl)ethyl]acetamide;N-[2-(3,5-difluorophenyl)-1-[4-oxo-3-(6-propan-2-yl-3-pyridinyl)quinazolin-2-yl]ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide (PubChem CID 158704526) has the molecular formula C166H132F26N32O10 and a molecular weight of 3229.04 g/mol. Its IUPAC name is N-[1-[3-(4-cyclopropylphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[4-oxo-3-(6-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-yl]ethyl]acetamide;2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[4-oxo-3-(6-propan-2-yl-3-pyridinyl)quinazolin-2-yl]ethyl]acetamide;2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-(6-pyrazolo[1,5-a]pyridin-6-yl-1H-pyrazolo[4,5-b]pyridin-5-yl)ethyl]acetamide;N-[2-(3,5-difluorophenyl)-1-[4-oxo-3-(6-propan-2-yl-3-pyridinyl)quinazolin-2-yl]ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide.

Molecular Properties

Compound NameN-[1-[3-(4-cyclopropylphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[4-oxo-3-(6-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-yl]ethyl]acetamide;2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[4-oxo-3-(6-propan-2-yl-3-pyridinyl)quinazolin-2-yl]ethyl]acetamide;2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-(6-pyrazolo[1,5-a]pyridin-6-yl-1H-pyrazolo[4,5-b]pyridin-5-yl)ethyl]acetamide;N-[2-(3,5-difluorophenyl)-1-[4-oxo-3-(6-propan-2-yl-3-pyridinyl)quinazolin-2-yl]ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide
PubChem CID158704526
Molecular FormulaC166H132F26N32O10
Molecular Weight3229.04 g/mol
Exact Mass3227.04
IUPAC NameN-[1-[3-(4-cyclopropylphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[4-oxo-3-(6-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-yl]ethyl]acetamide;2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[4-oxo-3-(6-propan-2-yl-3-pyridinyl)quinazolin-2-yl]ethyl]acetamide;2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-(6-pyrazolo[1,5-a]pyridin-6-yl-1H-pyrazolo[4,5-b]pyridin-5-yl)ethyl]acetamide;N-[2-(3,5-difluorophenyl)-1-[4-oxo-3-(6-propan-2-yl-3-pyridinyl)quinazolin-2-yl]ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide
SMILESCC(C)c1ccc(-n2c(C(Cc3cc(F)cc(F)c3)NC(=O)Cc3c[nH]c4ccc(O)cc34)nc3ccccc3c2=O)cn1.CC(C)c1ccc(-n2c(C(Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)F)c4c3C(F)(F)C3C[C@H]43)nc3ncccc3c2=O)cn1.CC(C)c1ccc(-n2c(C(Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)nc3ccccc3c2=O)cn1.O=C(Cn1nc(C(F)F)c2c1C(F)(F)C1C[C@H]21)NC(Cc1cc(F)cc(F)c1)c1nc2cn[nH]c2cc1-c1ccc2ccnn2c1.O=C(Cn1nc(C(F)F)c2c1C(F)(F)C1C[C@H]21)NC(Cc1cc(F)cc(F)c1)c1nc2ncccc2c(=O)n1-c1ccc(C2CC2)cc1
InChIInChI=1S/C34H26F6N6O2.C34H28F6N6O2.C34H29F2N5O3.C33H27F6N7O2.C31H22F6N8O/c35-19-10-16(11-20(36)13-19)12-25(42-26(47)15-45-29-27(28(44-45)30(37)38)23-14-24(23)34(29,39)40)32-43-31-22(2-1-9-41-31)33(48)46(32)21-7-5-18(6-8-21)17-3-4-17;1-16(2)24-8-7-20(14-41-24)46-32(43-25-6-4-3-5-21(25)33(46)48)26(11-17-9-18(35)12-19(36)10-17)42-27(47)15-45-30-28(29(44-45)31(37)38)22-13-23(22)34(30,39)40;1-19(2)28-9-7-24(18-38-28)41-33(40-30-6-4-3-5-26(30)34(41)44)31(13-20-11-22(35)15-23(36)12-20)39-32(43)14-21-17-37-29-10-8-25(42)16-27(21)29;1-15(2)23-6-5-19(13-41-23)46-31(43-30-20(32(46)48)4-3-7-40-30)24(10-16-8-17(34)11-18(35)9-16)42-25(47)14-45-28-26(27(44-45)29(36)37)21-12-22(21)33(28,38)39;32-16-5-14(6-17(33)8-16)7-23(40-25(46)13-45-29-26(28(43-45)30(34)35)20-9-21(20)31(29,36)37)27-19(10-22-24(41-27)11-38-42-22)15-1-2-18-3-4-39-44(18)12-15/h1-2,5-11,13,17,23-25,30H,3-4,12,14-15H2,(H,42,47);3-10,12,14,16,22-23,26,31H,11,13,15H2,1-2H3,(H,42,47);3-12,15-19,31,37,42H,13-14H2,1-2H3,(H,39,43);3-9,11,13,15,21-22,24,29H,10,12,14H2,1-2H3,(H,42,47);1-6,8,10-12,20-21,23,30H,7,9,13H2,(H,38,42)(H,40,46)/t23-,24?,25?;22-,23+,26?;;21-,22?,24?;20-,21?,23?/m00.00/s1
InChIKeyIHYJMSXLAPCDOC-QAJSKSFSSA-N
XLogP31.03
TPSA515.68 Ų
H-Bond Donors8
H-Bond Acceptors35
Rotatable Bonds43
Heavy Atoms234
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003229.04
LogP ≤ 531.03
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1035

Analyze N-[1-[3-(4-cyclopropylphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[4-oxo-3-(6-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-yl]ethyl]acetamide;2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[4-oxo-3-(6-propan-2-yl-3-pyridinyl)quinazolin-2-yl]ethyl]acetamide;2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-(6-pyrazolo[1,5-a]pyridin-6-yl-1H-pyrazolo[4,5-b]pyridin-5-yl)ethyl]acetamide;N-[2-(3,5-difluorophenyl)-1-[4-oxo-3-(6-propan-2-yl-3-pyridinyl)quinazolin-2-yl]ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide 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 N-[1-[3-(4-cyclopropylphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[4-oxo-3-(6-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-yl]ethyl]acetamide;2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[4-oxo-3-(6-propan-2-yl-3-pyridinyl)quinazolin-2-yl]ethyl]acetamide;2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-(6-pyrazolo[1,5-a]pyridin-6-yl-1H-pyrazolo[4,5-b]pyridin-5-yl)ethyl]acetamide;N-[2-(3,5-difluorophenyl)-1-[4-oxo-3-(6-propan-2-yl-3-pyridinyl)quinazolin-2-yl]ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide?
The IUPAC name of N-[1-[3-(4-cyclopropylphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[4-oxo-3-(6-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-yl]ethyl]acetamide;2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[4-oxo-3-(6-propan-2-yl-3-pyridinyl)quinazolin-2-yl]ethyl]acetamide;2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-(6-pyrazolo[1,5-a]pyridin-6-yl-1H-pyrazolo[4,5-b]pyridin-5-yl)ethyl]acetamide;N-[2-(3,5-difluorophenyl)-1-[4-oxo-3-(6-propan-2-yl-3-pyridinyl)quinazolin-2-yl]ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide (CID 158704526) is N-[1-[3-(4-cyclopropylphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[4-oxo-3-(6-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-yl]ethyl]acetamide;2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[4-oxo-3-(6-propan-2-yl-3-pyridinyl)quinazolin-2-yl]ethyl]acetamide;2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-(6-pyrazolo[1,5-a]pyridin-6-yl-1H-pyrazolo[4,5-b]pyridin-5-yl)ethyl]acetamide;N-[2-(3,5-difluorophenyl)-1-[4-oxo-3-(6-propan-2-yl-3-pyridinyl)quinazolin-2-yl]ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide.
What is the SMILES notation for N-[1-[3-(4-cyclopropylphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[4-oxo-3-(6-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-yl]ethyl]acetamide;2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[4-oxo-3-(6-propan-2-yl-3-pyridinyl)quinazolin-2-yl]ethyl]acetamide;2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-(6-pyrazolo[1,5-a]pyridin-6-yl-1H-pyrazolo[4,5-b]pyridin-5-yl)ethyl]acetamide;N-[2-(3,5-difluorophenyl)-1-[4-oxo-3-(6-propan-2-yl-3-pyridinyl)quinazolin-2-yl]ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide?
The canonical SMILES for N-[1-[3-(4-cyclopropylphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[4-oxo-3-(6-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-yl]ethyl]acetamide;2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[4-oxo-3-(6-propan-2-yl-3-pyridinyl)quinazolin-2-yl]ethyl]acetamide;2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-(6-pyrazolo[1,5-a]pyridin-6-yl-1H-pyrazolo[4,5-b]pyridin-5-yl)ethyl]acetamide;N-[2-(3,5-difluorophenyl)-1-[4-oxo-3-(6-propan-2-yl-3-pyridinyl)quinazolin-2-yl]ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide is CC(C)c1ccc(-n2c(C(Cc3cc(F)cc(F)c3)NC(=O)Cc3c[nH]c4ccc(O)cc34)nc3ccccc3c2=O)cn1.CC(C)c1ccc(-n2c(C(Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)F)c4c3C(F)(F)C3C[C@H]43)nc3ncccc3c2=O)cn1.CC(C)c1ccc(-n2c(C(Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)nc3ccccc3c2=O)cn1.O=C(Cn1nc(C(F)F)c2c1C(F)(F)C1C[C@H]21)NC(Cc1cc(F)cc(F)c1)c1nc2cn[nH]c2cc1-c1ccc2ccnn2c1.O=C(Cn1nc(C(F)F)c2c1C(F)(F)C1C[C@H]21)NC(Cc1cc(F)cc(F)c1)c1nc2ncccc2c(=O)n1-c1ccc(C2CC2)cc1.
What is the InChIKey of N-[1-[3-(4-cyclopropylphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[4-oxo-3-(6-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-yl]ethyl]acetamide;2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[4-oxo-3-(6-propan-2-yl-3-pyridinyl)quinazolin-2-yl]ethyl]acetamide;2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-(6-pyrazolo[1,5-a]pyridin-6-yl-1H-pyrazolo[4,5-b]pyridin-5-yl)ethyl]acetamide;N-[2-(3,5-difluorophenyl)-1-[4-oxo-3-(6-propan-2-yl-3-pyridinyl)quinazolin-2-yl]ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide?
The InChIKey is IHYJMSXLAPCDOC-QAJSKSFSSA-N. The full InChI is InChI=1S/C34H26F6N6O2.C34H28F6N6O2.C34H29F2N5O3.C33H27F6N7O2.C31H22F6N8O/c35-19-10-16(11-20(36)13-19)12-25(42-26(47)15-45-29-27(28(44-45)30(37)38)23-14-24(23)34(29,39)40)32-43-31-22(2-1-9-41-31)33(48)46(32)21-7-5-18(6-8-21)17-3-4-17;1-16(2)24-8-7-20(14-41-24)46-32(43-25-6-4-3-5-21(25)33(46)48)26(11-17-9-18(35)12-19(36)10-17)42-27(47)15-45-30-28(29(44-45)31(37)38)22-13-23(22)34(30,39)40;1-19(2)28-9-7-24(18-38-28)41-33(40-30-6-4-3-5-26(30)34(41)44)31(13-20-11-22(35)15-23(36)12-20)39-32(43)14-21-17-37-29-10-8-25(42)16-27(21)29;1-15(2)23-6-5-19(13-41-23)46-31(43-30-20(32(46)48)4-3-7-40-30)24(10-16-8-17(34)11-18(35)9-16)42-25(47)14-45-28-26(27(44-45)29(36)37)21-12-22(21)33(28,38)39;32-16-5-14(6-17(33)8-16)7-23(40-25(46)13-45-29-26(28(43-45)30(34)35)20-9-21(20)31(29,36)37)27-19(10-22-24(41-27)11-38-42-22)15-1-2-18-3-4-39-44(18)12-15/h1-2,5-11,13,17,23-25,30H,3-4,12,14-15H2,(H,42,47);3-10,12,14,16,22-23,26,31H,11,13,15H2,1-2H3,(H,42,47);3-12,15-19,31,37,42H,13-14H2,1-2H3,(H,39,43);3-9,11,13,15,21-22,24,29H,10,12,14H2,1-2H3,(H,42,47);1-6,8,10-12,20-21,23,30H,7,9,13H2,(H,38,42)(H,40,46)/t23-,24?,25?;22-,23+,26?;;21-,22?,24?;20-,21?,23?/m00.00/s1.
What are the key properties of N-[1-[3-(4-cyclopropylphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[4-oxo-3-(6-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-yl]ethyl]acetamide;2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[4-oxo-3-(6-propan-2-yl-3-pyridinyl)quinazolin-2-yl]ethyl]acetamide;2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-(6-pyrazolo[1,5-a]pyridin-6-yl-1H-pyrazolo[4,5-b]pyridin-5-yl)ethyl]acetamide;N-[2-(3,5-difluorophenyl)-1-[4-oxo-3-(6-propan-2-yl-3-pyridinyl)quinazolin-2-yl]ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide?
N-[1-[3-(4-cyclopropylphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[4-oxo-3-(6-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-yl]ethyl]acetamide;2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[4-oxo-3-(6-propan-2-yl-3-pyridinyl)quinazolin-2-yl]ethyl]acetamide;2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-(6-pyrazolo[1,5-a]pyridin-6-yl-1H-pyrazolo[4,5-b]pyridin-5-yl)ethyl]acetamide;N-[2-(3,5-difluorophenyl)-1-[4-oxo-3-(6-propan-2-yl-3-pyridinyl)quinazolin-2-yl]ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide has a molecular weight of 3229.04 g/mol, XLogP of 31.03, 43 rotatable bonds, 8 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(4-cyclopropylphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[4-oxo-3-(6-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-yl]ethyl]acetamide;2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-[4-oxo-3-(6-propan-2-yl-3-pyridinyl)quinazolin-2-yl]ethyl]acetamide;2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[2-(3,5-difluorophenyl)-1-(6-pyrazolo[1,5-a]pyridin-6-yl-1H-pyrazolo[4,5-b]pyridin-5-yl)ethyl]acetamide;N-[2-(3,5-difluorophenyl)-1-[4-oxo-3-(6-propan-2-yl-3-pyridinyl)quinazolin-2-yl]ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide is sourced from PubChem (CID 158704526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).