N-[[5-chloro-6-[[4-(fluoromethyl)piperidin-4-yl]methoxy]-3-pyridinyl]sulfonyl]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

C45H50Cl2FN7O5S — CID 67513658

About N-[[5-chloro-6-[[4-(fluoromethyl)piperidin-4-yl]methoxy]-3-pyridinyl]sulfonyl]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

N-[[5-chloro-6-[[4-(fluoromethyl)piperidin-4-yl]methoxy]-3-pyridinyl]sulfonyl]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 67513658) has the molecular formula C45H50Cl2FN7O5S and a molecular weight of 890.91 g/mol. Its IUPAC name is N-[[5-chloro-6-[[4-(fluoromethyl)piperidin-4-yl]methoxy]-3-pyridinyl]sulfonyl]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

Molecular Properties

• Compound Name: N-[[5-chloro-6-[[4-(fluoromethyl)piperidin-4-yl]methoxy]-3-pyridinyl]sulfonyl]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 67513658
• Molecular Formula: C45H50Cl2FN7O5S
• Molecular Weight: 890.91 g/mol
• Exact Mass: 889.30
• IUPAC Name: N-[[5-chloro-6-[[4-(fluoromethyl)piperidin-4-yl]methoxy]-3-pyridinyl]sulfonyl]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4cnc(OCC5(CF)CCNCC5)c(Cl)c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C45H50Cl2FN7O5S/c1-44(2)11-9-32(38(24-44)30-3-5-33(46)6-4-30)27-54-17-19-55(20-18-54)34-7-8-37(40(22-34)60-35-21-31-10-14-50-41(31)51-25-35)42(56)53-61(57,58)36-23-39(47)43(52-26-36)59-29-45(28-48)12-15-49-16-13-45/h3-8,10,14,21-23,25-26,49H,9,11-13,15-20,24,27-29H2,1-2H3,(H,50,51)(H,53,56)
• InChIKey: HRRWVMHAAVQGIR-UHFFFAOYSA-N
• XLogP: 8.68
• TPSA: 141.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	890.91
LogP ≤ 5	8.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-6-[[4-(fluoromethyl)piperidin-4-yl]methoxy]-3-pyridinyl]sulfonyl]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The IUPAC name of N-[[5-chloro-6-[[4-(fluoromethyl)piperidin-4-yl]methoxy]-3-pyridinyl]sulfonyl]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 67513658) is N-[[5-chloro-6-[[4-(fluoromethyl)piperidin-4-yl]methoxy]-3-pyridinyl]sulfonyl]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

What is the SMILES notation for N-[[5-chloro-6-[[4-(fluoromethyl)piperidin-4-yl]methoxy]-3-pyridinyl]sulfonyl]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The canonical SMILES for N-[[5-chloro-6-[[4-(fluoromethyl)piperidin-4-yl]methoxy]-3-pyridinyl]sulfonyl]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4cnc(OCC5(CF)CCNCC5)c(Cl)c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1.

What is the InChIKey of N-[[5-chloro-6-[[4-(fluoromethyl)piperidin-4-yl]methoxy]-3-pyridinyl]sulfonyl]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The InChIKey is HRRWVMHAAVQGIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H50Cl2FN7O5S/c1-44(2)11-9-32(38(24-44)30-3-5-33(46)6-4-30)27-54-17-19-55(20-18-54)34-7-8-37(40(22-34)60-35-21-31-10-14-50-41(31)51-25-35)42(56)53-61(57,58)36-23-39(47)43(52-26-36)59-29-45(28-48)12-15-49-16-13-45/h3-8,10,14,21-23,25-26,49H,9,11-13,15-20,24,27-29H2,1-2H3,(H,50,51)(H,53,56).

What are the key properties of N-[[5-chloro-6-[[4-(fluoromethyl)piperidin-4-yl]methoxy]-3-pyridinyl]sulfonyl]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

N-[[5-chloro-6-[[4-(fluoromethyl)piperidin-4-yl]methoxy]-3-pyridinyl]sulfonyl]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 890.91 g/mol, XLogP of 8.68, 13 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-(fluoromethyl)piperidin-4-yl]methoxy]-3-pyridinyl]sulfonyl]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 67513658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).