N-[(1S)-1-[3-[4-chloro-3-(cyclopropylsulfonylamino)-1-(2,2-difluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(4S,5R)-3-(difluoromethyl)-6,6-difluoro-4,5-dimethyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide

C42H40ClF8N7O5S2 — CID 139571560

IUPACN-[(1S)-1-[3-[4-chloro-3-(cyclopropylsulfonylamino)-1-(2,2-difluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(4S,5R)-3-(difluoromethyl)-6,6-difluoro-4,5-dimethyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide
SMILESC[C@@H]1c2c(C(F)F)nn(CC(=O)N[C@@H](Cc3cc(F)cc(F)c3)c3nc(C#CC(C)(C)S(C)(=O)=O)ccc3-c3ccc(Cl)c4c(NS(=O)(=O)C5CC5)nn(CC(F)F)c34)c2C(F)(F)[C@@H]1C
InChIInChI=1S/C42H40ClF8N7O5S2/c1-20-21(2)42(50,51)38-33(20)36(39(48)49)54-58(38)19-32(59)53-30(16-22-14-23(44)17-24(45)15-22)35-27(9-6-25(52-35)12-13-41(3,4)64(5,60)61)28-10-11-29(43)34-37(28)57(18-31(46)47)55-40(34)56-65(62,63)26-7-8-26/h6,9-11,14-15,17,20-21,26,30-31,39H,7-8,16,18-19H2,1-5H3,(H,53,59)(H,55,56)/t20-,21+,30-/m0/s1
InChIKeyOINDYKVCLPASRR-NOUQMAPCSA-N
MW974.40 g/mol
LogP8.45
Rot. Bonds14

About N-[(1S)-1-[3-[4-chloro-3-(cyclopropylsulfonylamino)-1-(2,2-difluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(4S,5R)-3-(difluoromethyl)-6,6-difluoro-4,5-dimethyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide

N-[(1S)-1-[3-[4-chloro-3-(cyclopropylsulfonylamino)-1-(2,2-difluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(4S,5R)-3-(difluoromethyl)-6,6-difluoro-4,5-dimethyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide (PubChem CID 139571560) has the molecular formula C42H40ClF8N7O5S2 and a molecular weight of 974.40 g/mol. Its IUPAC name is N-[(1S)-1-[3-[4-chloro-3-(cyclopropylsulfonylamino)-1-(2,2-difluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(4S,5R)-3-(difluoromethyl)-6,6-difluoro-4,5-dimethyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[3-[4-chloro-3-(cyclopropylsulfonylamino)-1-(2,2-difluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(4S,5R)-3-(difluoromethyl)-6,6-difluoro-4,5-dimethyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide
PubChem CID139571560
Molecular FormulaC42H40ClF8N7O5S2
Molecular Weight974.40 g/mol
Exact Mass973.21
IUPAC NameN-[(1S)-1-[3-[4-chloro-3-(cyclopropylsulfonylamino)-1-(2,2-difluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(4S,5R)-3-(difluoromethyl)-6,6-difluoro-4,5-dimethyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide
SMILESC[C@@H]1c2c(C(F)F)nn(CC(=O)N[C@@H](Cc3cc(F)cc(F)c3)c3nc(C#CC(C)(C)S(C)(=O)=O)ccc3-c3ccc(Cl)c4c(NS(=O)(=O)C5CC5)nn(CC(F)F)c34)c2C(F)(F)[C@@H]1C
InChIInChI=1S/C42H40ClF8N7O5S2/c1-20-21(2)42(50,51)38-33(20)36(39(48)49)54-58(38)19-32(59)53-30(16-22-14-23(44)17-24(45)15-22)35-27(9-6-25(52-35)12-13-41(3,4)64(5,60)61)28-10-11-29(43)34-37(28)57(18-31(46)47)55-40(34)56-65(62,63)26-7-8-26/h6,9-11,14-15,17,20-21,26,30-31,39H,7-8,16,18-19H2,1-5H3,(H,53,59)(H,55,56)/t20-,21+,30-/m0/s1
InChIKeyOINDYKVCLPASRR-NOUQMAPCSA-N
XLogP8.45
TPSA157.94 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500974.40
LogP ≤ 58.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-[4-chloro-3-(cyclopropylsulfonylamino)-1-(2,2-difluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(4S,5R)-3-(difluoromethyl)-6,6-difluoro-4,5-dimethyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide?
The IUPAC name of N-[(1S)-1-[3-[4-chloro-3-(cyclopropylsulfonylamino)-1-(2,2-difluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(4S,5R)-3-(difluoromethyl)-6,6-difluoro-4,5-dimethyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide (CID 139571560) is N-[(1S)-1-[3-[4-chloro-3-(cyclopropylsulfonylamino)-1-(2,2-difluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(4S,5R)-3-(difluoromethyl)-6,6-difluoro-4,5-dimethyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide.
What is the SMILES notation for N-[(1S)-1-[3-[4-chloro-3-(cyclopropylsulfonylamino)-1-(2,2-difluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(4S,5R)-3-(difluoromethyl)-6,6-difluoro-4,5-dimethyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide?
The canonical SMILES for N-[(1S)-1-[3-[4-chloro-3-(cyclopropylsulfonylamino)-1-(2,2-difluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(4S,5R)-3-(difluoromethyl)-6,6-difluoro-4,5-dimethyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide is C[C@@H]1c2c(C(F)F)nn(CC(=O)N[C@@H](Cc3cc(F)cc(F)c3)c3nc(C#CC(C)(C)S(C)(=O)=O)ccc3-c3ccc(Cl)c4c(NS(=O)(=O)C5CC5)nn(CC(F)F)c34)c2C(F)(F)[C@@H]1C.
What is the InChIKey of N-[(1S)-1-[3-[4-chloro-3-(cyclopropylsulfonylamino)-1-(2,2-difluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(4S,5R)-3-(difluoromethyl)-6,6-difluoro-4,5-dimethyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide?
The InChIKey is OINDYKVCLPASRR-NOUQMAPCSA-N. The full InChI is InChI=1S/C42H40ClF8N7O5S2/c1-20-21(2)42(50,51)38-33(20)36(39(48)49)54-58(38)19-32(59)53-30(16-22-14-23(44)17-24(45)15-22)35-27(9-6-25(52-35)12-13-41(3,4)64(5,60)61)28-10-11-29(43)34-37(28)57(18-31(46)47)55-40(34)56-65(62,63)26-7-8-26/h6,9-11,14-15,17,20-21,26,30-31,39H,7-8,16,18-19H2,1-5H3,(H,53,59)(H,55,56)/t20-,21+,30-/m0/s1.
What are the key properties of N-[(1S)-1-[3-[4-chloro-3-(cyclopropylsulfonylamino)-1-(2,2-difluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(4S,5R)-3-(difluoromethyl)-6,6-difluoro-4,5-dimethyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide?
N-[(1S)-1-[3-[4-chloro-3-(cyclopropylsulfonylamino)-1-(2,2-difluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(4S,5R)-3-(difluoromethyl)-6,6-difluoro-4,5-dimethyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide has a molecular weight of 974.40 g/mol, XLogP of 8.45, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[3-[4-chloro-3-(cyclopropylsulfonylamino)-1-(2,2-difluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(4S,5R)-3-(difluoromethyl)-6,6-difluoro-4,5-dimethyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide is sourced from PubChem (CID 139571560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).