N-[(1S)-1-[1-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-oxo-4-[4-(trifluoromethyl)pyrimidin-2-yl]pyrimidin-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

C36H26ClF9N10O4S — CID 165414030

IUPACN-[(1S)-1-[1-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-oxo-4-[4-(trifluoromethyl)pyrimidin-2-yl]pyrimidin-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
SMILESCn1nc(NS(C)(=O)=O)c2c(Cl)ccc(-n3c([C@H](Cc4cc(F)cc(F)c4)NC(=O)Cn4nc(C(F)F)c5c4C(F)(F)[C@@H]4C[C@H]54)nc(-c4nccc(C(F)(F)F)n4)cc3=O)c21
InChIInChI=1S/C36H26ClF9N10O4S/c1-54-29-22(4-3-19(37)27(29)33(52-54)53-61(2,59)60)56-25(58)12-20(32-47-6-5-23(50-32)36(44,45)46)49-34(56)21(9-14-7-15(38)10-16(39)8-14)48-24(57)13-55-30-26(28(51-55)31(40)41)17-11-18(17)35(30,42)43/h3-8,10,12,17-18,21,31H,9,11,13H2,1-2H3,(H,48,57)(H,52,53)/t17-,18+,21-/m0/s1
InChIKeyOSZOZBRPTXDJOI-UEXGIBASSA-N
MW901.17 g/mol
LogP6.34
Rot. Bonds11

About N-[(1S)-1-[1-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-oxo-4-[4-(trifluoromethyl)pyrimidin-2-yl]pyrimidin-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-[1-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-oxo-4-[4-(trifluoromethyl)pyrimidin-2-yl]pyrimidin-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 165414030) has the molecular formula C36H26ClF9N10O4S and a molecular weight of 901.17 g/mol. Its IUPAC name is N-[(1S)-1-[1-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-oxo-4-[4-(trifluoromethyl)pyrimidin-2-yl]pyrimidin-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-[1-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-oxo-4-[4-(trifluoromethyl)pyrimidin-2-yl]pyrimidin-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 CID165414030
Molecular FormulaC36H26ClF9N10O4S
Molecular Weight901.17 g/mol
Exact Mass900.14
IUPAC NameN-[(1S)-1-[1-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-oxo-4-[4-(trifluoromethyl)pyrimidin-2-yl]pyrimidin-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
SMILESCn1nc(NS(C)(=O)=O)c2c(Cl)ccc(-n3c([C@H](Cc4cc(F)cc(F)c4)NC(=O)Cn4nc(C(F)F)c5c4C(F)(F)[C@@H]4C[C@H]54)nc(-c4nccc(C(F)(F)F)n4)cc3=O)c21
InChIInChI=1S/C36H26ClF9N10O4S/c1-54-29-22(4-3-19(37)27(29)33(52-54)53-61(2,59)60)56-25(58)12-20(32-47-6-5-23(50-32)36(44,45)46)49-34(56)21(9-14-7-15(38)10-16(39)8-14)48-24(57)13-55-30-26(28(51-55)31(40)41)17-11-18(17)35(30,42)43/h3-8,10,12,17-18,21,31H,9,11,13H2,1-2H3,(H,48,57)(H,52,53)/t17-,18+,21-/m0/s1
InChIKeyOSZOZBRPTXDJOI-UEXGIBASSA-N
XLogP6.34
TPSA171.58 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500901.17
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze N-[(1S)-1-[1-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-oxo-4-[4-(trifluoromethyl)pyrimidin-2-yl]pyrimidin-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-[1-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-oxo-4-[4-(trifluoromethyl)pyrimidin-2-yl]pyrimidin-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-[1-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-oxo-4-[4-(trifluoromethyl)pyrimidin-2-yl]pyrimidin-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 165414030) is N-[(1S)-1-[1-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-oxo-4-[4-(trifluoromethyl)pyrimidin-2-yl]pyrimidin-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-[1-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-oxo-4-[4-(trifluoromethyl)pyrimidin-2-yl]pyrimidin-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-[1-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-oxo-4-[4-(trifluoromethyl)pyrimidin-2-yl]pyrimidin-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 Cn1nc(NS(C)(=O)=O)c2c(Cl)ccc(-n3c([C@H](Cc4cc(F)cc(F)c4)NC(=O)Cn4nc(C(F)F)c5c4C(F)(F)[C@@H]4C[C@H]54)nc(-c4nccc(C(F)(F)F)n4)cc3=O)c21.
What is the InChIKey of N-[(1S)-1-[1-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-oxo-4-[4-(trifluoromethyl)pyrimidin-2-yl]pyrimidin-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 OSZOZBRPTXDJOI-UEXGIBASSA-N. The full InChI is InChI=1S/C36H26ClF9N10O4S/c1-54-29-22(4-3-19(37)27(29)33(52-54)53-61(2,59)60)56-25(58)12-20(32-47-6-5-23(50-32)36(44,45)46)49-34(56)21(9-14-7-15(38)10-16(39)8-14)48-24(57)13-55-30-26(28(51-55)31(40)41)17-11-18(17)35(30,42)43/h3-8,10,12,17-18,21,31H,9,11,13H2,1-2H3,(H,48,57)(H,52,53)/t17-,18+,21-/m0/s1.
What are the key properties of N-[(1S)-1-[1-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-oxo-4-[4-(trifluoromethyl)pyrimidin-2-yl]pyrimidin-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-[1-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-oxo-4-[4-(trifluoromethyl)pyrimidin-2-yl]pyrimidin-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 901.17 g/mol, XLogP of 6.34, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[1-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-oxo-4-[4-(trifluoromethyl)pyrimidin-2-yl]pyrimidin-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 165414030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).