2-[[(4S,5Z)-5-(1-amino-2,2,2-trifluoroethylidene)-2,2-difluoro-4-methylcyclopentylidene]amino]-N-[1-[3-[4-chloro-3-[methylsulfinyl-(2-piperazin-1-ylacetyl)amino]-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide

C45H46ClF10N9O3S2 — CID 168915876

About 2-[[(4S,5Z)-5-(1-amino-2,2,2-trifluoroethylidene)-2,2-difluoro-4-methylcyclopentylidene]amino]-N-[1-[3-[4-chloro-3-[methylsulfinyl-(2-piperazin-1-ylacetyl)amino]-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide

2-[[(4S,5Z)-5-(1-amino-2,2,2-trifluoroethylidene)-2,2-difluoro-4-methylcyclopentylidene]amino]-N-[1-[3-[4-chloro-3-[methylsulfinyl-(2-piperazin-1-ylacetyl)amino]-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide (PubChem CID 168915876) has the molecular formula C45H46ClF10N9O3S2 and a molecular weight of 1050.49 g/mol. Its IUPAC name is 2-[[(4S,5Z)-5-(1-amino-2,2,2-trifluoroethylidene)-2,2-difluoro-4-methylcyclopentylidene]amino]-N-[1-[3-[4-chloro-3-[methylsulfinyl-(2-piperazin-1-ylacetyl)amino]-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[[(4S,5Z)-5-(1-amino-2,2,2-trifluoroethylidene)-2,2-difluoro-4-methylcyclopentylidene]amino]-N-[1-[3-[4-chloro-3-[methylsulfinyl-(2-piperazin-1-ylacetyl)amino]-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide
• PubChem CID: 168915876
• Molecular Formula: C45H46ClF10N9O3S2
• Molecular Weight: 1050.49 g/mol
• Exact Mass: 1049.27
• IUPAC Name: 2-[[(4S,5Z)-5-(1-amino-2,2,2-trifluoroethylidene)-2,2-difluoro-4-methylcyclopentylidene]amino]-N-[1-[3-[4-chloro-3-[methylsulfinyl-(2-piperazin-1-ylacetyl)amino]-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide
• SMILES: CSC(C)(C)C#Cc1ccc(-c2ccc(Cl)c3c(N(C(=O)CN4CCNCC4)S(C)=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/C45H46ClF10N9O3S2/c1-24-20-43(49,50)40(35(24)39(57)45(54,55)56)59-21-33(66)61-32(18-25-16-26(47)19-27(48)17-25)37-29(7-6-28(60-37)10-11-42(2,3)69-4)30-8-9-31(46)36-38(30)64(23-44(51,52)53)62-41(36)65(70(5)68)34(67)22-63-14-12-58-13-15-63/h6-9,16-17,19,24,32,58H,12-15,18,20-23,57H2,1-5H3,(H,61,66)/b39-35-,59-40-/t24-,32?,70?/m0/s1
• InChIKey: QGFFSAAKSQEQHH-PXRVAWHOSA-N
• XLogP: 7.91
• TPSA: 150.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1050.49
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(4S,5Z)-5-(1-amino-2,2,2-trifluoroethylidene)-2,2-difluoro-4-methylcyclopentylidene]amino]-N-[1-[3-[4-chloro-3-[methylsulfinyl-(2-piperazin-1-ylacetyl)amino]-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide?

The IUPAC name of 2-[[(4S,5Z)-5-(1-amino-2,2,2-trifluoroethylidene)-2,2-difluoro-4-methylcyclopentylidene]amino]-N-[1-[3-[4-chloro-3-[methylsulfinyl-(2-piperazin-1-ylacetyl)amino]-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide (CID 168915876) is 2-[[(4S,5Z)-5-(1-amino-2,2,2-trifluoroethylidene)-2,2-difluoro-4-methylcyclopentylidene]amino]-N-[1-[3-[4-chloro-3-[methylsulfinyl-(2-piperazin-1-ylacetyl)amino]-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide.

What is the SMILES notation for 2-[[(4S,5Z)-5-(1-amino-2,2,2-trifluoroethylidene)-2,2-difluoro-4-methylcyclopentylidene]amino]-N-[1-[3-[4-chloro-3-[methylsulfinyl-(2-piperazin-1-ylacetyl)amino]-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide?

The canonical SMILES for 2-[[(4S,5Z)-5-(1-amino-2,2,2-trifluoroethylidene)-2,2-difluoro-4-methylcyclopentylidene]amino]-N-[1-[3-[4-chloro-3-[methylsulfinyl-(2-piperazin-1-ylacetyl)amino]-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide is CSC(C)(C)C#Cc1ccc(-c2ccc(Cl)c3c(N(C(=O)CN4CCNCC4)S(C)=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 2-[[(4S,5Z)-5-(1-amino-2,2,2-trifluoroethylidene)-2,2-difluoro-4-methylcyclopentylidene]amino]-N-[1-[3-[4-chloro-3-[methylsulfinyl-(2-piperazin-1-ylacetyl)amino]-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide?

The InChIKey is QGFFSAAKSQEQHH-PXRVAWHOSA-N. The full InChI is InChI=1S/C45H46ClF10N9O3S2/c1-24-20-43(49,50)40(35(24)39(57)45(54,55)56)59-21-33(66)61-32(18-25-16-26(47)19-27(48)17-25)37-29(7-6-28(60-37)10-11-42(2,3)69-4)30-8-9-31(46)36-38(30)64(23-44(51,52)53)62-41(36)65(70(5)68)34(67)22-63-14-12-58-13-15-63/h6-9,16-17,19,24,32,58H,12-15,18,20-23,57H2,1-5H3,(H,61,66)/b39-35-,59-40-/t24-,32?,70?/m0/s1.

What are the key properties of 2-[[(4S,5Z)-5-(1-amino-2,2,2-trifluoroethylidene)-2,2-difluoro-4-methylcyclopentylidene]amino]-N-[1-[3-[4-chloro-3-[methylsulfinyl-(2-piperazin-1-ylacetyl)amino]-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide?

2-[[(4S,5Z)-5-(1-amino-2,2,2-trifluoroethylidene)-2,2-difluoro-4-methylcyclopentylidene]amino]-N-[1-[3-[4-chloro-3-[methylsulfinyl-(2-piperazin-1-ylacetyl)amino]-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide has a molecular weight of 1050.49 g/mol, XLogP of 7.91, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(4S,5Z)-5-(1-amino-2,2,2-trifluoroethylidene)-2,2-difluoro-4-methylcyclopentylidene]amino]-N-[1-[3-[4-chloro-3-[methylsulfinyl-(2-piperazin-1-ylacetyl)amino]-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfanylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide is sourced from PubChem (CID 168915876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).