4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]-N-[[6-[[1-(1,3-difluoropropan-2-yl)-4-fluoropiperidin-4-yl]methoxy]-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2-(1H-indazol-4-yloxy)benzamide

C46H50ClF6N7O5S — CID 131976003

About 4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]-N-[[6-[[1-(1,3-difluoropropan-2-yl)-4-fluoropiperidin-4-yl]methoxy]-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2-(1H-indazol-4-yloxy)benzamide

4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]-N-[[6-[[1-(1,3-difluoropropan-2-yl)-4-fluoropiperidin-4-yl]methoxy]-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2-(1H-indazol-4-yloxy)benzamide (PubChem CID 131976003) has the molecular formula C46H50ClF6N7O5S and a molecular weight of 962.46 g/mol. Its IUPAC name is 4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]-N-[[6-[[1-(1,3-difluoropropan-2-yl)-4-fluoropiperidin-4-yl]methoxy]-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2-(1H-indazol-4-yloxy)benzamide.

Molecular Properties

• Compound Name: 4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]-N-[[6-[[1-(1,3-difluoropropan-2-yl)-4-fluoropiperidin-4-yl]methoxy]-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2-(1H-indazol-4-yloxy)benzamide
• PubChem CID: 131976003
• Molecular Formula: C46H50ClF6N7O5S
• Molecular Weight: 962.46 g/mol
• Exact Mass: 961.32
• IUPAC Name: 4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]-N-[[6-[[1-(1,3-difluoropropan-2-yl)-4-fluoropiperidin-4-yl]methoxy]-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2-(1H-indazol-4-yloxy)benzamide
• SMILES: CC1(C)CCC(CNCCNc2ccc(C(=O)NS(=O)(=O)c3cnc(OCC4(F)CCN(C(CF)CF)CC4)c(C(F)(F)F)c3)c(Oc3cccc4[nH]ncc34)c2)=C(c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C46H50ClF6N7O5S/c1-44(2)13-12-30(36(22-44)29-6-8-31(47)9-7-29)25-54-16-17-55-32-10-11-35(41(20-32)65-40-5-3-4-39-37(40)27-57-58-39)42(61)59-66(62,63)34-21-38(46(51,52)53)43(56-26-34)64-28-45(50)14-18-60(19-15-45)33(23-48)24-49/h3-11,20-21,26-27,33,54-55H,12-19,22-25,28H2,1-2H3,(H,57,58)(H,59,61)
• InChIKey: OOZQOOMKTDIOBU-UHFFFAOYSA-N
• XLogP: 9.70
• TPSA: 150.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	962.46
LogP ≤ 5	9.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]-N-[[6-[[1-(1,3-difluoropropan-2-yl)-4-fluoropiperidin-4-yl]methoxy]-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2-(1H-indazol-4-yloxy)benzamide?

The IUPAC name of 4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]-N-[[6-[[1-(1,3-difluoropropan-2-yl)-4-fluoropiperidin-4-yl]methoxy]-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2-(1H-indazol-4-yloxy)benzamide (CID 131976003) is 4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]-N-[[6-[[1-(1,3-difluoropropan-2-yl)-4-fluoropiperidin-4-yl]methoxy]-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2-(1H-indazol-4-yloxy)benzamide.

What is the SMILES notation for 4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]-N-[[6-[[1-(1,3-difluoropropan-2-yl)-4-fluoropiperidin-4-yl]methoxy]-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2-(1H-indazol-4-yloxy)benzamide?

The canonical SMILES for 4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]-N-[[6-[[1-(1,3-difluoropropan-2-yl)-4-fluoropiperidin-4-yl]methoxy]-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2-(1H-indazol-4-yloxy)benzamide is CC1(C)CCC(CNCCNc2ccc(C(=O)NS(=O)(=O)c3cnc(OCC4(F)CCN(C(CF)CF)CC4)c(C(F)(F)F)c3)c(Oc3cccc4[nH]ncc34)c2)=C(c2ccc(Cl)cc2)C1.

What is the InChIKey of 4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]-N-[[6-[[1-(1,3-difluoropropan-2-yl)-4-fluoropiperidin-4-yl]methoxy]-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2-(1H-indazol-4-yloxy)benzamide?

The InChIKey is OOZQOOMKTDIOBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H50ClF6N7O5S/c1-44(2)13-12-30(36(22-44)29-6-8-31(47)9-7-29)25-54-16-17-55-32-10-11-35(41(20-32)65-40-5-3-4-39-37(40)27-57-58-39)42(61)59-66(62,63)34-21-38(46(51,52)53)43(56-26-34)64-28-45(50)14-18-60(19-15-45)33(23-48)24-49/h3-11,20-21,26-27,33,54-55H,12-19,22-25,28H2,1-2H3,(H,57,58)(H,59,61).

What are the key properties of 4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]-N-[[6-[[1-(1,3-difluoropropan-2-yl)-4-fluoropiperidin-4-yl]methoxy]-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2-(1H-indazol-4-yloxy)benzamide?

4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]-N-[[6-[[1-(1,3-difluoropropan-2-yl)-4-fluoropiperidin-4-yl]methoxy]-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2-(1H-indazol-4-yloxy)benzamide has a molecular weight of 962.46 g/mol, XLogP of 9.70, 18 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]-N-[[6-[[1-(1,3-difluoropropan-2-yl)-4-fluoropiperidin-4-yl]methoxy]-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2-(1H-indazol-4-yloxy)benzamide is sourced from PubChem (CID 131976003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).