N-[[5-chloro-6-[(4-hydroxycyclohexyl)methoxy]-3-pyridinyl]sulfonyl]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(7-fluoro-1H-indazol-4-yl)oxy]benzamide

C45H49Cl2FN6O6S — CID 67228356

About N-[[5-chloro-6-[(4-hydroxycyclohexyl)methoxy]-3-pyridinyl]sulfonyl]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(7-fluoro-1H-indazol-4-yl)oxy]benzamide

N-[[5-chloro-6-[(4-hydroxycyclohexyl)methoxy]-3-pyridinyl]sulfonyl]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(7-fluoro-1H-indazol-4-yl)oxy]benzamide (PubChem CID 67228356) has the molecular formula C45H49Cl2FN6O6S and a molecular weight of 891.89 g/mol. Its IUPAC name is N-[[5-chloro-6-[(4-hydroxycyclohexyl)methoxy]-3-pyridinyl]sulfonyl]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(7-fluoro-1H-indazol-4-yl)oxy]benzamide.

Molecular Properties

• Compound Name: N-[[5-chloro-6-[(4-hydroxycyclohexyl)methoxy]-3-pyridinyl]sulfonyl]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(7-fluoro-1H-indazol-4-yl)oxy]benzamide
• PubChem CID: 67228356
• Molecular Formula: C45H49Cl2FN6O6S
• Molecular Weight: 891.89 g/mol
• Exact Mass: 890.28
• IUPAC Name: N-[[5-chloro-6-[(4-hydroxycyclohexyl)methoxy]-3-pyridinyl]sulfonyl]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(7-fluoro-1H-indazol-4-yl)oxy]benzamide
• SMILES: CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4cnc(OCC5CCC(O)CC5)c(Cl)c4)c(Oc4ccc(F)c5[nH]ncc45)c3)CC2)=C(c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C45H49Cl2FN6O6S/c1-45(2)16-15-30(36(23-45)29-5-7-31(46)8-6-29)26-53-17-19-54(20-18-53)32-9-12-35(41(21-32)60-40-14-13-39(48)42-37(40)25-50-51-42)43(56)52-61(57,58)34-22-38(47)44(49-24-34)59-27-28-3-10-33(55)11-4-28/h5-9,12-14,21-22,24-25,28,33,55H,3-4,10-11,15-20,23,26-27H2,1-2H3,(H,50,51)(H,52,56)
• InChIKey: LDOBWJUXAXLUAV-UHFFFAOYSA-N
• XLogP: 9.03
• TPSA: 149.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	891.89
LogP ≤ 5	9.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-6-[(4-hydroxycyclohexyl)methoxy]-3-pyridinyl]sulfonyl]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(7-fluoro-1H-indazol-4-yl)oxy]benzamide?

The IUPAC name of N-[[5-chloro-6-[(4-hydroxycyclohexyl)methoxy]-3-pyridinyl]sulfonyl]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(7-fluoro-1H-indazol-4-yl)oxy]benzamide (CID 67228356) is N-[[5-chloro-6-[(4-hydroxycyclohexyl)methoxy]-3-pyridinyl]sulfonyl]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(7-fluoro-1H-indazol-4-yl)oxy]benzamide.

What is the SMILES notation for N-[[5-chloro-6-[(4-hydroxycyclohexyl)methoxy]-3-pyridinyl]sulfonyl]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(7-fluoro-1H-indazol-4-yl)oxy]benzamide?

The canonical SMILES for N-[[5-chloro-6-[(4-hydroxycyclohexyl)methoxy]-3-pyridinyl]sulfonyl]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(7-fluoro-1H-indazol-4-yl)oxy]benzamide is CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4cnc(OCC5CCC(O)CC5)c(Cl)c4)c(Oc4ccc(F)c5[nH]ncc45)c3)CC2)=C(c2ccc(Cl)cc2)C1.

What is the InChIKey of N-[[5-chloro-6-[(4-hydroxycyclohexyl)methoxy]-3-pyridinyl]sulfonyl]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(7-fluoro-1H-indazol-4-yl)oxy]benzamide?

The InChIKey is LDOBWJUXAXLUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H49Cl2FN6O6S/c1-45(2)16-15-30(36(23-45)29-5-7-31(46)8-6-29)26-53-17-19-54(20-18-53)32-9-12-35(41(21-32)60-40-14-13-39(48)42-37(40)25-50-51-42)43(56)52-61(57,58)34-22-38(47)44(49-24-34)59-27-28-3-10-33(55)11-4-28/h5-9,12-14,21-22,24-25,28,33,55H,3-4,10-11,15-20,23,26-27H2,1-2H3,(H,50,51)(H,52,56).

What are the key properties of N-[[5-chloro-6-[(4-hydroxycyclohexyl)methoxy]-3-pyridinyl]sulfonyl]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(7-fluoro-1H-indazol-4-yl)oxy]benzamide?

N-[[5-chloro-6-[(4-hydroxycyclohexyl)methoxy]-3-pyridinyl]sulfonyl]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(7-fluoro-1H-indazol-4-yl)oxy]benzamide has a molecular weight of 891.89 g/mol, XLogP of 9.03, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-chloro-6-[(4-hydroxycyclohexyl)methoxy]-3-pyridinyl]sulfonyl]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(7-fluoro-1H-indazol-4-yl)oxy]benzamide is sourced from PubChem (CID 67228356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).