2-[3-chloro-1-[[5-chloro-6-[(4-hydroxy-4-methylcyclohexyl)methoxy]-3-pyridinyl]sulfonyl]indazol-4-yl]oxy-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzamide

C46H51Cl3N6O6S — CID 90214696

About 2-[3-chloro-1-[[5-chloro-6-[(4-hydroxy-4-methylcyclohexyl)methoxy]-3-pyridinyl]sulfonyl]indazol-4-yl]oxy-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzamide

2-[3-chloro-1-[[5-chloro-6-[(4-hydroxy-4-methylcyclohexyl)methoxy]-3-pyridinyl]sulfonyl]indazol-4-yl]oxy-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzamide (PubChem CID 90214696) has the molecular formula C46H51Cl3N6O6S and a molecular weight of 922.38 g/mol. Its IUPAC name is 2-[3-chloro-1-[[5-chloro-6-[(4-hydroxy-4-methylcyclohexyl)methoxy]-3-pyridinyl]sulfonyl]indazol-4-yl]oxy-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzamide.

Molecular Properties

• Compound Name: 2-[3-chloro-1-[[5-chloro-6-[(4-hydroxy-4-methylcyclohexyl)methoxy]-3-pyridinyl]sulfonyl]indazol-4-yl]oxy-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzamide
• PubChem CID: 90214696
• Molecular Formula: C46H51Cl3N6O6S
• Molecular Weight: 922.38 g/mol
• Exact Mass: 920.27
• IUPAC Name: 2-[3-chloro-1-[[5-chloro-6-[(4-hydroxy-4-methylcyclohexyl)methoxy]-3-pyridinyl]sulfonyl]indazol-4-yl]oxy-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzamide
• SMILES: CC1(C)CCC(CN2CCN(c3ccc(C(N)=O)c(Oc4cccc5c4c(Cl)nn5S(=O)(=O)c4cnc(OCC5CCC(C)(O)CC5)c(Cl)c4)c3)CC2)=C(c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C46H51Cl3N6O6S/c1-45(2)16-15-31(36(25-45)30-7-9-32(47)10-8-30)27-53-19-21-54(22-20-53)33-11-12-35(43(50)56)40(23-33)61-39-6-4-5-38-41(39)42(49)52-55(38)62(58,59)34-24-37(48)44(51-26-34)60-28-29-13-17-46(3,57)18-14-29/h4-12,23-24,26,29,57H,13-22,25,27-28H2,1-3H3,(H2,50,56)
• InChIKey: CYSNNYYJPFKQSA-UHFFFAOYSA-N
• XLogP: 9.63
• TPSA: 153.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	922.38
LogP ≤ 5	9.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-1-[[5-chloro-6-[(4-hydroxy-4-methylcyclohexyl)methoxy]-3-pyridinyl]sulfonyl]indazol-4-yl]oxy-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzamide?

The IUPAC name of 2-[3-chloro-1-[[5-chloro-6-[(4-hydroxy-4-methylcyclohexyl)methoxy]-3-pyridinyl]sulfonyl]indazol-4-yl]oxy-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzamide (CID 90214696) is 2-[3-chloro-1-[[5-chloro-6-[(4-hydroxy-4-methylcyclohexyl)methoxy]-3-pyridinyl]sulfonyl]indazol-4-yl]oxy-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzamide.

What is the SMILES notation for 2-[3-chloro-1-[[5-chloro-6-[(4-hydroxy-4-methylcyclohexyl)methoxy]-3-pyridinyl]sulfonyl]indazol-4-yl]oxy-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzamide?

The canonical SMILES for 2-[3-chloro-1-[[5-chloro-6-[(4-hydroxy-4-methylcyclohexyl)methoxy]-3-pyridinyl]sulfonyl]indazol-4-yl]oxy-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzamide is CC1(C)CCC(CN2CCN(c3ccc(C(N)=O)c(Oc4cccc5c4c(Cl)nn5S(=O)(=O)c4cnc(OCC5CCC(C)(O)CC5)c(Cl)c4)c3)CC2)=C(c2ccc(Cl)cc2)C1.

What is the InChIKey of 2-[3-chloro-1-[[5-chloro-6-[(4-hydroxy-4-methylcyclohexyl)methoxy]-3-pyridinyl]sulfonyl]indazol-4-yl]oxy-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzamide?

The InChIKey is CYSNNYYJPFKQSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H51Cl3N6O6S/c1-45(2)16-15-31(36(25-45)30-7-9-32(47)10-8-30)27-53-19-21-54(22-20-53)33-11-12-35(43(50)56)40(23-33)61-39-6-4-5-38-41(39)42(49)52-55(38)62(58,59)34-24-37(48)44(51-26-34)60-28-29-13-17-46(3,57)18-14-29/h4-12,23-24,26,29,57H,13-22,25,27-28H2,1-3H3,(H2,50,56).

What are the key properties of 2-[3-chloro-1-[[5-chloro-6-[(4-hydroxy-4-methylcyclohexyl)methoxy]-3-pyridinyl]sulfonyl]indazol-4-yl]oxy-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzamide?

2-[3-chloro-1-[[5-chloro-6-[(4-hydroxy-4-methylcyclohexyl)methoxy]-3-pyridinyl]sulfonyl]indazol-4-yl]oxy-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzamide has a molecular weight of 922.38 g/mol, XLogP of 9.63, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-chloro-1-[[5-chloro-6-[(4-hydroxy-4-methylcyclohexyl)methoxy]-3-pyridinyl]sulfonyl]indazol-4-yl]oxy-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzamide is sourced from PubChem (CID 90214696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).