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

C47H52Cl2FN7O7S — CID 87279858

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

N-[[5-chloro-6-[[4-fluoro-1-(oxetan-3-yl)piperidin-4-yl]methoxy]-3-pyridinyl]sulfonyl]-4-[4-[[2-(4-chlorophenyl)-5-methoxy-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 87279858) has the molecular formula C47H52Cl2FN7O7S and a molecular weight of 948.95 g/mol. Its IUPAC name is N-[[5-chloro-6-[[4-fluoro-1-(oxetan-3-yl)piperidin-4-yl]methoxy]-3-pyridinyl]sulfonyl]-4-[4-[[2-(4-chlorophenyl)-5-methoxy-5-methylcyclohexen-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-fluoro-1-(oxetan-3-yl)piperidin-4-yl]methoxy]-3-pyridinyl]sulfonyl]-4-[4-[[2-(4-chlorophenyl)-5-methoxy-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 87279858
• Molecular Formula: C47H52Cl2FN7O7S
• Molecular Weight: 948.95 g/mol
• Exact Mass: 947.30
• IUPAC Name: N-[[5-chloro-6-[[4-fluoro-1-(oxetan-3-yl)piperidin-4-yl]methoxy]-3-pyridinyl]sulfonyl]-4-[4-[[2-(4-chlorophenyl)-5-methoxy-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: COC1(C)CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4cnc(OCC5(F)CCN(C6COC6)CC5)c(Cl)c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)C1
• InChI: InChI=1S/C47H52Cl2FN7O7S/c1-46(61-2)11-9-39(31-3-5-34(48)6-4-31)33(24-46)27-55-17-19-57(20-18-55)35-7-8-40(42(22-35)64-37-21-32-10-14-51-43(32)52-25-37)44(58)54-65(59,60)38-23-41(49)45(53-26-38)63-30-47(50)12-15-56(16-13-47)36-28-62-29-36/h3-8,10,14,21-23,25-26,36H,9,11-13,15-20,24,27-30H2,1-2H3,(H,51,52)(H,54,58)
• InChIKey: IPWVVTMIWKEHOZ-UHFFFAOYSA-N
• XLogP: 7.92
• TPSA: 151.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	948.95
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-6-[[4-fluoro-1-(oxetan-3-yl)piperidin-4-yl]methoxy]-3-pyridinyl]sulfonyl]-4-[4-[[2-(4-chlorophenyl)-5-methoxy-5-methylcyclohexen-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-fluoro-1-(oxetan-3-yl)piperidin-4-yl]methoxy]-3-pyridinyl]sulfonyl]-4-[4-[[2-(4-chlorophenyl)-5-methoxy-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 87279858) is N-[[5-chloro-6-[[4-fluoro-1-(oxetan-3-yl)piperidin-4-yl]methoxy]-3-pyridinyl]sulfonyl]-4-[4-[[2-(4-chlorophenyl)-5-methoxy-5-methylcyclohexen-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-fluoro-1-(oxetan-3-yl)piperidin-4-yl]methoxy]-3-pyridinyl]sulfonyl]-4-[4-[[2-(4-chlorophenyl)-5-methoxy-5-methylcyclohexen-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-fluoro-1-(oxetan-3-yl)piperidin-4-yl]methoxy]-3-pyridinyl]sulfonyl]-4-[4-[[2-(4-chlorophenyl)-5-methoxy-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is COC1(C)CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4cnc(OCC5(F)CCN(C6COC6)CC5)c(Cl)c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)C1.

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

The InChIKey is IPWVVTMIWKEHOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H52Cl2FN7O7S/c1-46(61-2)11-9-39(31-3-5-34(48)6-4-31)33(24-46)27-55-17-19-57(20-18-55)35-7-8-40(42(22-35)64-37-21-32-10-14-51-43(32)52-25-37)44(58)54-65(59,60)38-23-41(49)45(53-26-38)63-30-47(50)12-15-56(16-13-47)36-28-62-29-36/h3-8,10,14,21-23,25-26,36H,9,11-13,15-20,24,27-30H2,1-2H3,(H,51,52)(H,54,58).

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

N-[[5-chloro-6-[[4-fluoro-1-(oxetan-3-yl)piperidin-4-yl]methoxy]-3-pyridinyl]sulfonyl]-4-[4-[[2-(4-chlorophenyl)-5-methoxy-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 948.95 g/mol, XLogP of 7.92, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-chloro-6-[[4-fluoro-1-(oxetan-3-yl)piperidin-4-yl]methoxy]-3-pyridinyl]sulfonyl]-4-[4-[[2-(4-chlorophenyl)-5-methoxy-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 87279858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).