[7-[2-[1-[[2-[[(4S,5Z)-5-(1-amino-2,2,2-trifluoroethylidene)-2,2-difluoro-4-methylcyclopentylidene]amino]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]carbamic acid;methanethiol

C40H38ClF10N7O3S2 — CID 168914466

About [7-[2-[1-[[2-[[(4S,5Z)-5-(1-amino-2,2,2-trifluoroethylidene)-2,2-difluoro-4-methylcyclopentylidene]amino]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]carbamic acid;methanethiol

[7-[2-[1-[[2-[[(4S,5Z)-5-(1-amino-2,2,2-trifluoroethylidene)-2,2-difluoro-4-methylcyclopentylidene]amino]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]carbamic acid;methanethiol (PubChem CID 168914466) has the molecular formula C40H38ClF10N7O3S2 and a molecular weight of 954.36 g/mol. Its IUPAC name is [7-[2-[1-[[2-[[(4S,5Z)-5-(1-amino-2,2,2-trifluoroethylidene)-2,2-difluoro-4-methylcyclopentylidene]amino]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]carbamic acid;methanethiol.

Molecular Properties

• Compound Name: [7-[2-[1-[[2-[[(4S,5Z)-5-(1-amino-2,2,2-trifluoroethylidene)-2,2-difluoro-4-methylcyclopentylidene]amino]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]carbamic acid;methanethiol
• PubChem CID: 168914466
• Molecular Formula: C40H38ClF10N7O3S2
• Molecular Weight: 954.36 g/mol
• Exact Mass: 953.20
• IUPAC Name: [7-[2-[1-[[2-[[(4S,5Z)-5-(1-amino-2,2,2-trifluoroethylidene)-2,2-difluoro-4-methylcyclopentylidene]amino]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]carbamic acid;methanethiol
• SMILES: CS.CSC(C)(C)C#Cc1ccc(-c2ccc(Cl)c3c(NC(=O)O)nn(CC(F)(F)F)c23)c(C(Cc2cc(F)cc(F)c2)NC(=O)C/N=C2C(=C(/N)C(F)(F)F)\[C@@H](C)CC\2(F)F)n1
• InChI: InChI=1S/C39H34ClF10N7O3S.CH4S/c1-18-15-37(43,44)33(28(18)32(51)39(48,49)50)52-16-27(58)54-26(13-19-11-20(41)14-21(42)12-19)30-23(6-5-22(53-30)9-10-36(2,3)61-4)24-7-8-25(40)29-31(24)57(17-38(45,46)47)56-34(29)55-35(59)60;1-2/h5-8,11-12,14,18,26H,13,15-17,51H2,1-4H3,(H,54,58)(H,55,56)(H,59,60);2H,1H3/b32-28-,52-33+;/t18-,26?;/m0./s1
• InChIKey: DLCUABWXLHWJLD-JJHIJJLFSA-N
• XLogP: 10.01
• TPSA: 147.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	954.36
LogP ≤ 5	10.01
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [7-[2-[1-[[2-[[(4S,5Z)-5-(1-amino-2,2,2-trifluoroethylidene)-2,2-difluoro-4-methylcyclopentylidene]amino]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]carbamic acid;methanethiol?

The IUPAC name of [7-[2-[1-[[2-[[(4S,5Z)-5-(1-amino-2,2,2-trifluoroethylidene)-2,2-difluoro-4-methylcyclopentylidene]amino]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]carbamic acid;methanethiol (CID 168914466) is [7-[2-[1-[[2-[[(4S,5Z)-5-(1-amino-2,2,2-trifluoroethylidene)-2,2-difluoro-4-methylcyclopentylidene]amino]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]carbamic acid;methanethiol.

What is the SMILES notation for [7-[2-[1-[[2-[[(4S,5Z)-5-(1-amino-2,2,2-trifluoroethylidene)-2,2-difluoro-4-methylcyclopentylidene]amino]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]carbamic acid;methanethiol?

The canonical SMILES for [7-[2-[1-[[2-[[(4S,5Z)-5-(1-amino-2,2,2-trifluoroethylidene)-2,2-difluoro-4-methylcyclopentylidene]amino]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]carbamic acid;methanethiol is CS.CSC(C)(C)C#Cc1ccc(-c2ccc(Cl)c3c(NC(=O)O)nn(CC(F)(F)F)c23)c(C(Cc2cc(F)cc(F)c2)NC(=O)C/N=C2C(=C(/N)C(F)(F)F)\[C@@H](C)CC\2(F)F)n1.

What is the InChIKey of [7-[2-[1-[[2-[[(4S,5Z)-5-(1-amino-2,2,2-trifluoroethylidene)-2,2-difluoro-4-methylcyclopentylidene]amino]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]carbamic acid;methanethiol?

The InChIKey is DLCUABWXLHWJLD-JJHIJJLFSA-N. The full InChI is InChI=1S/C39H34ClF10N7O3S.CH4S/c1-18-15-37(43,44)33(28(18)32(51)39(48,49)50)52-16-27(58)54-26(13-19-11-20(41)14-21(42)12-19)30-23(6-5-22(53-30)9-10-36(2,3)61-4)24-7-8-25(40)29-31(24)57(17-38(45,46)47)56-34(29)55-35(59)60;1-2/h5-8,11-12,14,18,26H,13,15-17,51H2,1-4H3,(H,54,58)(H,55,56)(H,59,60);2H,1H3/b32-28-,52-33+;/t18-,26?;/m0./s1.

What are the key properties of [7-[2-[1-[[2-[[(4S,5Z)-5-(1-amino-2,2,2-trifluoroethylidene)-2,2-difluoro-4-methylcyclopentylidene]amino]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]carbamic acid;methanethiol?

[7-[2-[1-[[2-[[(4S,5Z)-5-(1-amino-2,2,2-trifluoroethylidene)-2,2-difluoro-4-methylcyclopentylidene]amino]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]carbamic acid;methanethiol has a molecular weight of 954.36 g/mol, XLogP of 10.01, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [7-[2-[1-[[2-[[(4S,5Z)-5-(1-amino-2,2,2-trifluoroethylidene)-2,2-difluoro-4-methylcyclopentylidene]amino]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]carbamic acid;methanethiol is sourced from PubChem (CID 168914466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).