N-[[5-chloro-6-[[4-hydroxy-4-(methoxymethyl)cyclohexyl]methoxy]-3-pyridinyl]sulfanyl]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

C47H54Cl2N6O5S — CID 118235002

About N-[[5-chloro-6-[[4-hydroxy-4-(methoxymethyl)cyclohexyl]methoxy]-3-pyridinyl]sulfanyl]-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-hydroxy-4-(methoxymethyl)cyclohexyl]methoxy]-3-pyridinyl]sulfanyl]-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 118235002) has the molecular formula C47H54Cl2N6O5S and a molecular weight of 885.96 g/mol. Its IUPAC name is N-[[5-chloro-6-[[4-hydroxy-4-(methoxymethyl)cyclohexyl]methoxy]-3-pyridinyl]sulfanyl]-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-hydroxy-4-(methoxymethyl)cyclohexyl]methoxy]-3-pyridinyl]sulfanyl]-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: 118235002
• Molecular Formula: C47H54Cl2N6O5S
• Molecular Weight: 885.96 g/mol
• Exact Mass: 884.33
• IUPAC Name: N-[[5-chloro-6-[[4-hydroxy-4-(methoxymethyl)cyclohexyl]methoxy]-3-pyridinyl]sulfanyl]-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: COCC1(O)CCC(COc2ncc(SNC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3cnc4[nH]ccc4c3)cc2Cl)CC1
• InChI: InChI=1S/C47H54Cl2N6O5S/c1-46(2)14-12-34(40(25-46)32-4-6-35(48)7-5-32)28-54-18-20-55(21-19-54)36-8-9-39(42(23-36)60-37-22-33-13-17-50-43(33)51-26-37)44(56)53-61-38-24-41(49)45(52-27-38)59-29-31-10-15-47(57,16-11-31)30-58-3/h4-9,13,17,22-24,26-27,31,57H,10-12,14-16,18-21,25,28-30H2,1-3H3,(H,50,51)(H,53,56)
• InChIKey: GPLQEJRGYCJVEF-UHFFFAOYSA-N
• XLogP: 10.23
• TPSA: 125.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	885.96
LogP ≤ 5	10.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-6-[[4-hydroxy-4-(methoxymethyl)cyclohexyl]methoxy]-3-pyridinyl]sulfanyl]-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-hydroxy-4-(methoxymethyl)cyclohexyl]methoxy]-3-pyridinyl]sulfanyl]-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 118235002) is N-[[5-chloro-6-[[4-hydroxy-4-(methoxymethyl)cyclohexyl]methoxy]-3-pyridinyl]sulfanyl]-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-hydroxy-4-(methoxymethyl)cyclohexyl]methoxy]-3-pyridinyl]sulfanyl]-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-hydroxy-4-(methoxymethyl)cyclohexyl]methoxy]-3-pyridinyl]sulfanyl]-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 COCC1(O)CCC(COc2ncc(SNC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3cnc4[nH]ccc4c3)cc2Cl)CC1.

What is the InChIKey of N-[[5-chloro-6-[[4-hydroxy-4-(methoxymethyl)cyclohexyl]methoxy]-3-pyridinyl]sulfanyl]-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 GPLQEJRGYCJVEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H54Cl2N6O5S/c1-46(2)14-12-34(40(25-46)32-4-6-35(48)7-5-32)28-54-18-20-55(21-19-54)36-8-9-39(42(23-36)60-37-22-33-13-17-50-43(33)51-26-37)44(56)53-61-38-24-41(49)45(52-27-38)59-29-31-10-15-47(57,16-11-31)30-58-3/h4-9,13,17,22-24,26-27,31,57H,10-12,14-16,18-21,25,28-30H2,1-3H3,(H,50,51)(H,53,56).

What are the key properties of N-[[5-chloro-6-[[4-hydroxy-4-(methoxymethyl)cyclohexyl]methoxy]-3-pyridinyl]sulfanyl]-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-hydroxy-4-(methoxymethyl)cyclohexyl]methoxy]-3-pyridinyl]sulfanyl]-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 885.96 g/mol, XLogP of 10.23, 14 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-hydroxy-4-(methoxymethyl)cyclohexyl]methoxy]-3-pyridinyl]sulfanyl]-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 118235002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).