cyclobutyl N-[4-chloro-7-[2-[1-[[2-[(4S)-6,6-difluoro-4-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfanylcarbamate

C44H40ClF10N7O3S2 — CID 168915712

IUPACcyclobutyl N-[4-chloro-7-[2-[1-[[2-[(4S)-6,6-difluoro-4-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfanylcarbamate
SMILESCSN(C(=O)OC1CCC1)c1nn(CC(F)(F)F)c2c(-c3ccc(C#CC(C)(C)SC)nc3C(Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)C[C@@H]4C)ccc(Cl)c12
InChIInChI=1S/C44H40ClF10N7O3S2/c1-22-19-42(48,49)38-33(22)37(44(53,54)55)58-60(38)20-32(63)57-31(17-23-15-24(46)18-25(47)16-23)35-28(10-9-26(56-35)13-14-41(2,3)66-4)29-11-12-30(45)34-36(29)61(21-43(50,51)52)59-39(34)62(67-5)40(64)65-27-7-6-8-27/h9-12,15-16,18,22,27,31H,6-8,17,19-21H2,1-5H3,(H,57,63)/t22-,31?/m0/s1
InChIKeyAZRBOVXVNQBHOO-DEUJGTPJSA-N
MW1004.42 g/mol
LogP11.77
Rot. Bonds12

About cyclobutyl N-[4-chloro-7-[2-[1-[[2-[(4S)-6,6-difluoro-4-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfanylcarbamate

cyclobutyl N-[4-chloro-7-[2-[1-[[2-[(4S)-6,6-difluoro-4-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfanylcarbamate (PubChem CID 168915712) has the molecular formula C44H40ClF10N7O3S2 and a molecular weight of 1004.42 g/mol. Its IUPAC name is cyclobutyl N-[4-chloro-7-[2-[1-[[2-[(4S)-6,6-difluoro-4-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfanylcarbamate.

Molecular Properties

Compound Namecyclobutyl N-[4-chloro-7-[2-[1-[[2-[(4S)-6,6-difluoro-4-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfanylcarbamate
PubChem CID168915712
Molecular FormulaC44H40ClF10N7O3S2
Molecular Weight1004.42 g/mol
Exact Mass1003.22
IUPAC Namecyclobutyl N-[4-chloro-7-[2-[1-[[2-[(4S)-6,6-difluoro-4-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfanylcarbamate
SMILESCSN(C(=O)OC1CCC1)c1nn(CC(F)(F)F)c2c(-c3ccc(C#CC(C)(C)SC)nc3C(Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)C[C@@H]4C)ccc(Cl)c12
InChIInChI=1S/C44H40ClF10N7O3S2/c1-22-19-42(48,49)38-33(22)37(44(53,54)55)58-60(38)20-32(63)57-31(17-23-15-24(46)18-25(47)16-23)35-28(10-9-26(56-35)13-14-41(2,3)66-4)29-11-12-30(45)34-36(29)61(21-43(50,51)52)59-39(34)62(67-5)40(64)65-27-7-6-8-27/h9-12,15-16,18,22,27,31H,6-8,17,19-21H2,1-5H3,(H,57,63)/t22-,31?/m0/s1
InChIKeyAZRBOVXVNQBHOO-DEUJGTPJSA-N
XLogP11.77
TPSA107.17 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001004.42
LogP ≤ 511.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze cyclobutyl N-[4-chloro-7-[2-[1-[[2-[(4S)-6,6-difluoro-4-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfanylcarbamate with MolForge

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Related Compounds

N-[1-[3-[4-chloro-3-[methyl(methylsulfanyl)amino]-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(4S)-6,6-difluoro-4-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide
CID 168914577
N-[4-chloro-7-[2-[1-[[2-[(4S)-6,6-difluoro-4-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfinylpyrrolidine-1-carboxamide
CID 168916227
N-[1-[3-[4-chloro-3-(methylsulfanylamino)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(4S)-6,6-difluoro-4-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide;ethane;methanol
CID 168914629
N-[1-[3-[4-chloro-3-[2-hydroxyethyl(methylsulfanyl)amino]-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfinylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(4S)-6,6-difluoro-4-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide
CID 174109570
N-[1-[3-[3-[[3-aminopropyl(methyl)carbamoyl]-methylsulfinylamino]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(4S)-6,6-difluoro-4-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide
CID 168916042
N-[1-[3-[3-[[3-aminopropyl(methyl)carbamoyl]-methylsulfanylamino]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide
CID 168915778
trans-(1R,2R)-2-[[4-chloro-7-[2-[(1S)-1-[[2-[(4S)-6,6-difluoro-4-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfonylcarbamoyl]cyclopropane-1-carboxylic acid
CID 174082717
ethane;methyl N-[4-chloro-7-[2-[2-(3,5-difluorophenyl)-1-[[2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-6-(3-methyl-3-methylsulfinylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfanylcarbamate
CID 168915967
N-[4-chloro-7-[2-[(1S)-1-[[2-[(4S)-6,6-difluoro-4-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfonyl-3-morpholin-4-ylpropanamide
CID 174084924
2-[[[4-chloro-7-[2-[1-[[2-[(4S)-6,6-difluoro-4-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfinylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfinylcarbamoyl]amino]ethyl dihydrogen phosphate;formic acid
CID 168916009
N-[1-[3-[4-chloro-1-methyl-3-(methylsulfanylamino)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(4S)-6,6-difluoro-4-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide
CID 144694164
N-[4-chloro-7-[2-[2-(3,5-difluorophenyl)-1-(methylamino)ethyl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfanylcarbamoyl chloride
CID 168916158

Frequently Asked Questions

What is the IUPAC name of cyclobutyl N-[4-chloro-7-[2-[1-[[2-[(4S)-6,6-difluoro-4-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfanylcarbamate?
The IUPAC name of cyclobutyl N-[4-chloro-7-[2-[1-[[2-[(4S)-6,6-difluoro-4-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfanylcarbamate (CID 168915712) is cyclobutyl N-[4-chloro-7-[2-[1-[[2-[(4S)-6,6-difluoro-4-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfanylcarbamate.
What is the SMILES notation for cyclobutyl N-[4-chloro-7-[2-[1-[[2-[(4S)-6,6-difluoro-4-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfanylcarbamate?
The canonical SMILES for cyclobutyl N-[4-chloro-7-[2-[1-[[2-[(4S)-6,6-difluoro-4-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfanylcarbamate is CSN(C(=O)OC1CCC1)c1nn(CC(F)(F)F)c2c(-c3ccc(C#CC(C)(C)SC)nc3C(Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)C[C@@H]4C)ccc(Cl)c12.
What is the InChIKey of cyclobutyl N-[4-chloro-7-[2-[1-[[2-[(4S)-6,6-difluoro-4-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfanylcarbamate?
The InChIKey is AZRBOVXVNQBHOO-DEUJGTPJSA-N. The full InChI is InChI=1S/C44H40ClF10N7O3S2/c1-22-19-42(48,49)38-33(22)37(44(53,54)55)58-60(38)20-32(63)57-31(17-23-15-24(46)18-25(47)16-23)35-28(10-9-26(56-35)13-14-41(2,3)66-4)29-11-12-30(45)34-36(29)61(21-43(50,51)52)59-39(34)62(67-5)40(64)65-27-7-6-8-27/h9-12,15-16,18,22,27,31H,6-8,17,19-21H2,1-5H3,(H,57,63)/t22-,31?/m0/s1.
What are the key properties of cyclobutyl N-[4-chloro-7-[2-[1-[[2-[(4S)-6,6-difluoro-4-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfanylcarbamate?
cyclobutyl N-[4-chloro-7-[2-[1-[[2-[(4S)-6,6-difluoro-4-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfanylcarbamate has a molecular weight of 1004.42 g/mol, XLogP of 11.77, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl N-[4-chloro-7-[2-[1-[[2-[(4S)-6,6-difluoro-4-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-N-methylsulfanylcarbamate is sourced from PubChem (CID 168915712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).