N-[[5-chloro-6-[(1,4-difluoro-4-methylcyclohexyl)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

C46H50Cl2F2N6O5S — CID 131971740

About N-[[5-chloro-6-[(1,4-difluoro-4-methylcyclohexyl)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-[(1,4-difluoro-4-methylcyclohexyl)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 131971740) has the molecular formula C46H50Cl2F2N6O5S and a molecular weight of 907.91 g/mol. Its IUPAC name is N-[[5-chloro-6-[(1,4-difluoro-4-methylcyclohexyl)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-[(1,4-difluoro-4-methylcyclohexyl)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: 131971740
• Molecular Formula: C46H50Cl2F2N6O5S
• Molecular Weight: 907.91 g/mol
• Exact Mass: 906.29
• IUPAC Name: N-[[5-chloro-6-[(1,4-difluoro-4-methylcyclohexyl)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(F)CCC(C)(F)CC5)c(Cl)c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C46H50Cl2F2N6O5S/c1-44(2)12-10-32(38(25-44)30-4-6-33(47)7-5-30)28-55-18-20-56(21-19-55)34-8-9-37(40(23-34)61-35-22-31-11-17-51-41(31)52-26-35)42(57)54-62(58,59)36-24-39(48)43(53-27-36)60-29-46(50)15-13-45(3,49)14-16-46/h4-9,11,17,22-24,26-27H,10,12-16,18-21,25,28-29H2,1-3H3,(H,51,52)(H,54,57)
• InChIKey: GRDBPIRTKUCOPF-UHFFFAOYSA-N
• XLogP: 10.35
• TPSA: 129.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	907.91
LogP ≤ 5	10.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-6-[(1,4-difluoro-4-methylcyclohexyl)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-[(1,4-difluoro-4-methylcyclohexyl)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 131971740) is N-[[5-chloro-6-[(1,4-difluoro-4-methylcyclohexyl)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-[(1,4-difluoro-4-methylcyclohexyl)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-[(1,4-difluoro-4-methylcyclohexyl)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(F)CCC(C)(F)CC5)c(Cl)c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1.

What is the InChIKey of N-[[5-chloro-6-[(1,4-difluoro-4-methylcyclohexyl)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 GRDBPIRTKUCOPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H50Cl2F2N6O5S/c1-44(2)12-10-32(38(25-44)30-4-6-33(47)7-5-30)28-55-18-20-56(21-19-55)34-8-9-37(40(23-34)61-35-22-31-11-17-51-41(31)52-26-35)42(57)54-62(58,59)36-24-39(48)43(53-27-36)60-29-46(50)15-13-45(3,49)14-16-46/h4-9,11,17,22-24,26-27H,10,12-16,18-21,25,28-29H2,1-3H3,(H,51,52)(H,54,57).

What are the key properties of N-[[5-chloro-6-[(1,4-difluoro-4-methylcyclohexyl)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-[(1,4-difluoro-4-methylcyclohexyl)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 907.91 g/mol, XLogP of 10.35, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-chloro-6-[(1,4-difluoro-4-methylcyclohexyl)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 131971740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).