N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-4-oxo-7-(2-propan-2-ylpyrimidin-4-yl)quinazolin-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

C43H34ClF9N10O4S — CID 155313626

IUPACN-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-4-oxo-7-(2-propan-2-ylpyrimidin-4-yl)quinazolin-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
SMILESCC(C)c1nccc(-c2ccc3c(=O)n(-c4ccc(Cl)c5c(NS(C)(=O)=O)nn(CC(F)(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)n1
InChIInChI=1S/C43H34ClF9N10O4S/c1-18(2)38-54-9-8-27(56-38)20-4-5-23-28(13-20)57-40(63(41(23)65)30-7-6-26(44)33-35(30)62(17-42(49,50)51)59-39(33)60-68(3,66)67)29(12-19-10-21(45)14-22(46)11-19)55-31(64)16-61-36-32(34(58-61)37(47)48)24-15-25(24)43(36,52)53/h4-11,13-14,18,24-25,29,37H,12,15-17H2,1-3H3,(H,55,64)(H,59,60)/t24-,25+,29-/m0/s1
InChIKeyFTXRCPQZAGXPFF-FVVBACEJSA-N
MW993.31 g/mol
LogP8.62
Rot. Bonds13

About N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-4-oxo-7-(2-propan-2-ylpyrimidin-4-yl)quinazolin-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-3-(methanesulfonamido)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-4-oxo-7-(2-propan-2-ylpyrimidin-4-yl)quinazolin-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 155313626) has the molecular formula C43H34ClF9N10O4S and a molecular weight of 993.31 g/mol. Its IUPAC name is N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-4-oxo-7-(2-propan-2-ylpyrimidin-4-yl)quinazolin-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-3-(methanesulfonamido)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-4-oxo-7-(2-propan-2-ylpyrimidin-4-yl)quinazolin-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 CID155313626
Molecular FormulaC43H34ClF9N10O4S
Molecular Weight993.31 g/mol
Exact Mass992.20
IUPAC NameN-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-4-oxo-7-(2-propan-2-ylpyrimidin-4-yl)quinazolin-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
SMILESCC(C)c1nccc(-c2ccc3c(=O)n(-c4ccc(Cl)c5c(NS(C)(=O)=O)nn(CC(F)(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)n1
InChIInChI=1S/C43H34ClF9N10O4S/c1-18(2)38-54-9-8-27(56-38)20-4-5-23-28(13-20)57-40(63(41(23)65)30-7-6-26(44)33-35(30)62(17-42(49,50)51)59-39(33)60-68(3,66)67)29(12-19-10-21(45)14-22(46)11-19)55-31(64)16-61-36-32(34(58-61)37(47)48)24-15-25(24)43(36,52)53/h4-11,13-14,18,24-25,29,37H,12,15-17H2,1-3H3,(H,55,64)(H,59,60)/t24-,25+,29-/m0/s1
InChIKeyFTXRCPQZAGXPFF-FVVBACEJSA-N
XLogP8.62
TPSA171.58 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500993.31
LogP ≤ 58.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-4-oxo-7-(2-propan-2-ylpyrimidin-4-yl)quinazolin-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-3-(methanesulfonamido)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-4-oxo-7-(2-propan-2-ylpyrimidin-4-yl)quinazolin-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-3-(methanesulfonamido)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-4-oxo-7-(2-propan-2-ylpyrimidin-4-yl)quinazolin-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 155313626) is N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-4-oxo-7-(2-propan-2-ylpyrimidin-4-yl)quinazolin-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-3-(methanesulfonamido)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-4-oxo-7-(2-propan-2-ylpyrimidin-4-yl)quinazolin-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-3-(methanesulfonamido)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-4-oxo-7-(2-propan-2-ylpyrimidin-4-yl)quinazolin-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 CC(C)c1nccc(-c2ccc3c(=O)n(-c4ccc(Cl)c5c(NS(C)(=O)=O)nn(CC(F)(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)n1.
What is the InChIKey of N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-4-oxo-7-(2-propan-2-ylpyrimidin-4-yl)quinazolin-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 FTXRCPQZAGXPFF-FVVBACEJSA-N. The full InChI is InChI=1S/C43H34ClF9N10O4S/c1-18(2)38-54-9-8-27(56-38)20-4-5-23-28(13-20)57-40(63(41(23)65)30-7-6-26(44)33-35(30)62(17-42(49,50)51)59-39(33)60-68(3,66)67)29(12-19-10-21(45)14-22(46)11-19)55-31(64)16-61-36-32(34(58-61)37(47)48)24-15-25(24)43(36,52)53/h4-11,13-14,18,24-25,29,37H,12,15-17H2,1-3H3,(H,55,64)(H,59,60)/t24-,25+,29-/m0/s1.
What are the key properties of N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-4-oxo-7-(2-propan-2-ylpyrimidin-4-yl)quinazolin-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-3-(methanesulfonamido)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-4-oxo-7-(2-propan-2-ylpyrimidin-4-yl)quinazolin-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 993.31 g/mol, XLogP of 8.62, 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-3-(methanesulfonamido)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-4-oxo-7-(2-propan-2-ylpyrimidin-4-yl)quinazolin-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 155313626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).