N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(methanesulfonamido)indazol-7-yl]-7-(2-methyl-1,3-thiazol-5-yl)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide

C40H30ClF8N9O4S2 — CID 155313481

IUPACN-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(methanesulfonamido)indazol-7-yl]-7-(2-methyl-1,3-thiazol-5-yl)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
SMILESCc1ncc(-c2ccc3c(=O)n(-c4ccc(Cl)c5c(NS(C)(=O)=O)nn(CC(F)F)c45)c([C@H](Cc4cc(F)cc(F)c4)NC(=O)Cn4nc(C(F)F)c5c4C(F)(F)[C@@H]4C[C@H]54)nc3c2)s1
InChIInChI=1S/C40H30ClF8N9O4S2/c1-16-50-13-28(63-16)18-3-4-21-25(10-18)52-38(58(39(21)60)27-6-5-24(41)32-34(27)56(14-29(44)45)54-37(32)55-64(2,61)62)26(9-17-7-19(42)11-20(43)8-17)51-30(59)15-57-35-31(33(53-57)36(46)47)22-12-23(22)40(35,48)49/h3-8,10-11,13,22-23,26,29,36H,9,12,14-15H2,1-2H3,(H,51,59)(H,54,55)/t22-,23+,26-/m0/s1
InChIKeyAPUCQEDBEZGJTL-ZEVJAHDQSA-N
MW952.31 g/mol
LogP8.18
Rot. Bonds13

About N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(methanesulfonamido)indazol-7-yl]-7-(2-methyl-1,3-thiazol-5-yl)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide

N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(methanesulfonamido)indazol-7-yl]-7-(2-methyl-1,3-thiazol-5-yl)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide (PubChem CID 155313481) has the molecular formula C40H30ClF8N9O4S2 and a molecular weight of 952.31 g/mol. Its IUPAC name is N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(methanesulfonamido)indazol-7-yl]-7-(2-methyl-1,3-thiazol-5-yl)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(methanesulfonamido)indazol-7-yl]-7-(2-methyl-1,3-thiazol-5-yl)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
PubChem CID155313481
Molecular FormulaC40H30ClF8N9O4S2
Molecular Weight952.31 g/mol
Exact Mass951.14
IUPAC NameN-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(methanesulfonamido)indazol-7-yl]-7-(2-methyl-1,3-thiazol-5-yl)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
SMILESCc1ncc(-c2ccc3c(=O)n(-c4ccc(Cl)c5c(NS(C)(=O)=O)nn(CC(F)F)c45)c([C@H](Cc4cc(F)cc(F)c4)NC(=O)Cn4nc(C(F)F)c5c4C(F)(F)[C@@H]4C[C@H]54)nc3c2)s1
InChIInChI=1S/C40H30ClF8N9O4S2/c1-16-50-13-28(63-16)18-3-4-21-25(10-18)52-38(58(39(21)60)27-6-5-24(41)32-34(27)56(14-29(44)45)54-37(32)55-64(2,61)62)26(9-17-7-19(42)11-20(43)8-17)51-30(59)15-57-35-31(33(53-57)36(46)47)22-12-23(22)40(35,48)49/h3-8,10-11,13,22-23,26,29,36H,9,12,14-15H2,1-2H3,(H,51,59)(H,54,55)/t22-,23+,26-/m0/s1
InChIKeyAPUCQEDBEZGJTL-ZEVJAHDQSA-N
XLogP8.18
TPSA158.69 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500952.31
LogP ≤ 58.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(methanesulfonamido)indazol-7-yl]-7-(2-methyl-1,3-thiazol-5-yl)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(methanesulfonamido)indazol-7-yl]-7-(2-methyl-1,3-thiazol-5-yl)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?
The IUPAC name of N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(methanesulfonamido)indazol-7-yl]-7-(2-methyl-1,3-thiazol-5-yl)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide (CID 155313481) is N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(methanesulfonamido)indazol-7-yl]-7-(2-methyl-1,3-thiazol-5-yl)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide.
What is the SMILES notation for N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(methanesulfonamido)indazol-7-yl]-7-(2-methyl-1,3-thiazol-5-yl)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?
The canonical SMILES for N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(methanesulfonamido)indazol-7-yl]-7-(2-methyl-1,3-thiazol-5-yl)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide is Cc1ncc(-c2ccc3c(=O)n(-c4ccc(Cl)c5c(NS(C)(=O)=O)nn(CC(F)F)c45)c([C@H](Cc4cc(F)cc(F)c4)NC(=O)Cn4nc(C(F)F)c5c4C(F)(F)[C@@H]4C[C@H]54)nc3c2)s1.
What is the InChIKey of N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(methanesulfonamido)indazol-7-yl]-7-(2-methyl-1,3-thiazol-5-yl)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?
The InChIKey is APUCQEDBEZGJTL-ZEVJAHDQSA-N. The full InChI is InChI=1S/C40H30ClF8N9O4S2/c1-16-50-13-28(63-16)18-3-4-21-25(10-18)52-38(58(39(21)60)27-6-5-24(41)32-34(27)56(14-29(44)45)54-37(32)55-64(2,61)62)26(9-17-7-19(42)11-20(43)8-17)51-30(59)15-57-35-31(33(53-57)36(46)47)22-12-23(22)40(35,48)49/h3-8,10-11,13,22-23,26,29,36H,9,12,14-15H2,1-2H3,(H,51,59)(H,54,55)/t22-,23+,26-/m0/s1.
What are the key properties of N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(methanesulfonamido)indazol-7-yl]-7-(2-methyl-1,3-thiazol-5-yl)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?
N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(methanesulfonamido)indazol-7-yl]-7-(2-methyl-1,3-thiazol-5-yl)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide has a molecular weight of 952.31 g/mol, XLogP of 8.18, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(methanesulfonamido)indazol-7-yl]-7-(2-methyl-1,3-thiazol-5-yl)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide is sourced from PubChem (CID 155313481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).