2-[[(4S)-5-(1-amino-2,2,2-trifluoroethylidene)-2,2-difluoro-4-methylcyclopentylidene]amino]-N-[(1S)-1-[3-[4-chloro-3-(cyclopropylsulfonylamino)-1-(2,2-difluoroethyl)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbutyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide

C43H45ClF9N7O5S2 — CID 174089948

About 2-[[(4S)-5-(1-amino-2,2,2-trifluoroethylidene)-2,2-difluoro-4-methylcyclopentylidene]amino]-N-[(1S)-1-[3-[4-chloro-3-(cyclopropylsulfonylamino)-1-(2,2-difluoroethyl)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbutyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide

2-[[(4S)-5-(1-amino-2,2,2-trifluoroethylidene)-2,2-difluoro-4-methylcyclopentylidene]amino]-N-[(1S)-1-[3-[4-chloro-3-(cyclopropylsulfonylamino)-1-(2,2-difluoroethyl)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbutyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide (PubChem CID 174089948) has the molecular formula C43H45ClF9N7O5S2 and a molecular weight of 1010.45 g/mol. Its IUPAC name is 2-[[(4S)-5-(1-amino-2,2,2-trifluoroethylidene)-2,2-difluoro-4-methylcyclopentylidene]amino]-N-[(1S)-1-[3-[4-chloro-3-(cyclopropylsulfonylamino)-1-(2,2-difluoroethyl)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbutyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[[(4S)-5-(1-amino-2,2,2-trifluoroethylidene)-2,2-difluoro-4-methylcyclopentylidene]amino]-N-[(1S)-1-[3-[4-chloro-3-(cyclopropylsulfonylamino)-1-(2,2-difluoroethyl)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbutyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide
• PubChem CID: 174089948
• Molecular Formula: C43H45ClF9N7O5S2
• Molecular Weight: 1010.45 g/mol
• Exact Mass: 1009.25
• IUPAC Name: 2-[[(4S)-5-(1-amino-2,2,2-trifluoroethylidene)-2,2-difluoro-4-methylcyclopentylidene]amino]-N-[(1S)-1-[3-[4-chloro-3-(cyclopropylsulfonylamino)-1-(2,2-difluoroethyl)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbutyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide
• SMILES: C[C@H]1CC(F)(F)/C(=N\CC(=O)N[C@@H](Cc2cc(F)cc(F)c2)c2nc(CCC(C)(C)S(=O)(=O)C3CC3)ccc2-c2ccc(Cl)c3c(NS(=O)(=O)C4CC4)nn(CC(F)F)c23)C1=C(N)C(F)(F)F
• InChI: InChI=1S/C43H45ClF9N7O5S2/c1-21-18-42(49,50)39(34(21)38(54)43(51,52)53)55-19-33(61)57-31(16-22-14-23(45)17-24(46)15-22)36-28(9-4-25(56-36)12-13-41(2,3)66(62,63)26-5-6-26)29-10-11-30(44)35-37(29)60(20-32(47)48)58-40(35)59-67(64,65)27-7-8-27/h4,9-11,14-15,17,21,26-27,31-32H,5-8,12-13,16,18-20,54H2,1-3H3,(H,57,61)(H,58,59)/b38-34?,55-39-/t21-,31-/m0/s1
• InChIKey: GXFDHIFXHQQNQW-PXZCFCAGSA-N
• XLogP: 8.78
• TPSA: 178.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1010.45
LogP ≤ 5	8.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(4S)-5-(1-amino-2,2,2-trifluoroethylidene)-2,2-difluoro-4-methylcyclopentylidene]amino]-N-[(1S)-1-[3-[4-chloro-3-(cyclopropylsulfonylamino)-1-(2,2-difluoroethyl)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbutyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide?

The IUPAC name of 2-[[(4S)-5-(1-amino-2,2,2-trifluoroethylidene)-2,2-difluoro-4-methylcyclopentylidene]amino]-N-[(1S)-1-[3-[4-chloro-3-(cyclopropylsulfonylamino)-1-(2,2-difluoroethyl)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbutyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide (CID 174089948) is 2-[[(4S)-5-(1-amino-2,2,2-trifluoroethylidene)-2,2-difluoro-4-methylcyclopentylidene]amino]-N-[(1S)-1-[3-[4-chloro-3-(cyclopropylsulfonylamino)-1-(2,2-difluoroethyl)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbutyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide.

What is the SMILES notation for 2-[[(4S)-5-(1-amino-2,2,2-trifluoroethylidene)-2,2-difluoro-4-methylcyclopentylidene]amino]-N-[(1S)-1-[3-[4-chloro-3-(cyclopropylsulfonylamino)-1-(2,2-difluoroethyl)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbutyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide?

The canonical SMILES for 2-[[(4S)-5-(1-amino-2,2,2-trifluoroethylidene)-2,2-difluoro-4-methylcyclopentylidene]amino]-N-[(1S)-1-[3-[4-chloro-3-(cyclopropylsulfonylamino)-1-(2,2-difluoroethyl)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbutyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide is C[C@H]1CC(F)(F)/C(=N\CC(=O)N[C@@H](Cc2cc(F)cc(F)c2)c2nc(CCC(C)(C)S(=O)(=O)C3CC3)ccc2-c2ccc(Cl)c3c(NS(=O)(=O)C4CC4)nn(CC(F)F)c23)C1=C(N)C(F)(F)F.

What is the InChIKey of 2-[[(4S)-5-(1-amino-2,2,2-trifluoroethylidene)-2,2-difluoro-4-methylcyclopentylidene]amino]-N-[(1S)-1-[3-[4-chloro-3-(cyclopropylsulfonylamino)-1-(2,2-difluoroethyl)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbutyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide?

The InChIKey is GXFDHIFXHQQNQW-PXZCFCAGSA-N. The full InChI is InChI=1S/C43H45ClF9N7O5S2/c1-21-18-42(49,50)39(34(21)38(54)43(51,52)53)55-19-33(61)57-31(16-22-14-23(45)17-24(46)15-22)36-28(9-4-25(56-36)12-13-41(2,3)66(62,63)26-5-6-26)29-10-11-30(44)35-37(29)60(20-32(47)48)58-40(35)59-67(64,65)27-7-8-27/h4,9-11,14-15,17,21,26-27,31-32H,5-8,12-13,16,18-20,54H2,1-3H3,(H,57,61)(H,58,59)/b38-34?,55-39-/t21-,31-/m0/s1.

What are the key properties of 2-[[(4S)-5-(1-amino-2,2,2-trifluoroethylidene)-2,2-difluoro-4-methylcyclopentylidene]amino]-N-[(1S)-1-[3-[4-chloro-3-(cyclopropylsulfonylamino)-1-(2,2-difluoroethyl)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbutyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide?

2-[[(4S)-5-(1-amino-2,2,2-trifluoroethylidene)-2,2-difluoro-4-methylcyclopentylidene]amino]-N-[(1S)-1-[3-[4-chloro-3-(cyclopropylsulfonylamino)-1-(2,2-difluoroethyl)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbutyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide has a molecular weight of 1010.45 g/mol, XLogP of 8.78, 17 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(4S)-5-(1-amino-2,2,2-trifluoroethylidene)-2,2-difluoro-4-methylcyclopentylidene]amino]-N-[(1S)-1-[3-[4-chloro-3-(cyclopropylsulfonylamino)-1-(2,2-difluoroethyl)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbutyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide is sourced from PubChem (CID 174089948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).