N-[2,4-difluoro-3-[5-(6-piperazin-1-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]cyclohexanesulfonamide

C29H30F2N6O3S — CID 166900329

About N-[2,4-difluoro-3-[5-(6-piperazin-1-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]cyclohexanesulfonamide

N-[2,4-difluoro-3-[5-(6-piperazin-1-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]cyclohexanesulfonamide (PubChem CID 166900329) has the molecular formula C29H30F2N6O3S and a molecular weight of 580.66 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[5-(6-piperazin-1-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]cyclohexanesulfonamide.

Molecular Properties

• Compound Name: N-[2,4-difluoro-3-[5-(6-piperazin-1-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]cyclohexanesulfonamide
• PubChem CID: 166900329
• Molecular Formula: C29H30F2N6O3S
• Molecular Weight: 580.66 g/mol
• Exact Mass: 580.21
• IUPAC Name: N-[2,4-difluoro-3-[5-(6-piperazin-1-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]cyclohexanesulfonamide
• SMILES: O=C(c1c(F)ccc(NS(=O)(=O)C2CCCCC2)c1F)c1c[nH]c2ncc(-c3ccc(N4CCNCC4)nc3)cc12
• InChI: InChI=1S/C29H30F2N6O3S/c30-23-7-8-24(36-41(39,40)20-4-2-1-3-5-20)27(31)26(23)28(38)22-17-35-29-21(22)14-19(16-34-29)18-6-9-25(33-15-18)37-12-10-32-11-13-37/h6-9,14-17,20,32,36H,1-5,10-13H2,(H,34,35)
• InChIKey: PKEQFPQMHRCXHW-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 120.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.66
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-[5-(6-piperazin-1-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]cyclohexanesulfonamide?

The IUPAC name of N-[2,4-difluoro-3-[5-(6-piperazin-1-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]cyclohexanesulfonamide (CID 166900329) is N-[2,4-difluoro-3-[5-(6-piperazin-1-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]cyclohexanesulfonamide.

What is the SMILES notation for N-[2,4-difluoro-3-[5-(6-piperazin-1-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]cyclohexanesulfonamide?

The canonical SMILES for N-[2,4-difluoro-3-[5-(6-piperazin-1-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]cyclohexanesulfonamide is O=C(c1c(F)ccc(NS(=O)(=O)C2CCCCC2)c1F)c1c[nH]c2ncc(-c3ccc(N4CCNCC4)nc3)cc12.

What is the InChIKey of N-[2,4-difluoro-3-[5-(6-piperazin-1-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]cyclohexanesulfonamide?

The InChIKey is PKEQFPQMHRCXHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F2N6O3S/c30-23-7-8-24(36-41(39,40)20-4-2-1-3-5-20)27(31)26(23)28(38)22-17-35-29-21(22)14-19(16-34-29)18-6-9-25(33-15-18)37-12-10-32-11-13-37/h6-9,14-17,20,32,36H,1-5,10-13H2,(H,34,35).

What are the key properties of N-[2,4-difluoro-3-[5-(6-piperazin-1-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]cyclohexanesulfonamide?

N-[2,4-difluoro-3-[5-(6-piperazin-1-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]cyclohexanesulfonamide has a molecular weight of 580.66 g/mol, XLogP of 4.62, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2,4-difluoro-3-[5-(6-piperazin-1-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]cyclohexanesulfonamide is sourced from PubChem (CID 166900329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).