N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-hydroxypropane-1-sulfonamide

C23H18ClF2N3O4S — CID 129047871

About N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-hydroxypropane-1-sulfonamide

N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-hydroxypropane-1-sulfonamide (PubChem CID 129047871) has the molecular formula C23H18ClF2N3O4S and a molecular weight of 505.93 g/mol. Its IUPAC name is N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-hydroxypropane-1-sulfonamide.

Molecular Properties

• Compound Name: N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-hydroxypropane-1-sulfonamide
• PubChem CID: 129047871
• Molecular Formula: C23H18ClF2N3O4S
• Molecular Weight: 505.93 g/mol
• Exact Mass: 505.07
• IUPAC Name: N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-hydroxypropane-1-sulfonamide
• SMILES: O=C(c1c(F)ccc(NS(=O)(=O)CCCO)c1F)c1c[nH]c2ncc(-c3ccc(Cl)cc3)cc12
• InChI: InChI=1S/C23H18ClF2N3O4S/c24-15-4-2-13(3-5-15)14-10-16-17(12-28-23(16)27-11-14)22(31)20-18(25)6-7-19(21(20)26)29-34(32,33)9-1-8-30/h2-7,10-12,29-30H,1,8-9H2,(H,27,28)
• InChIKey: DQVRVJSILDUGJC-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 112.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.93
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-hydroxypropane-1-sulfonamide?

The IUPAC name of N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-hydroxypropane-1-sulfonamide (CID 129047871) is N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-hydroxypropane-1-sulfonamide.

What is the SMILES notation for N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-hydroxypropane-1-sulfonamide?

The canonical SMILES for N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-hydroxypropane-1-sulfonamide is O=C(c1c(F)ccc(NS(=O)(=O)CCCO)c1F)c1c[nH]c2ncc(-c3ccc(Cl)cc3)cc12.

What is the InChIKey of N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-hydroxypropane-1-sulfonamide?

The InChIKey is DQVRVJSILDUGJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF2N3O4S/c24-15-4-2-13(3-5-15)14-10-16-17(12-28-23(16)27-11-14)22(31)20-18(25)6-7-19(21(20)26)29-34(32,33)9-1-8-30/h2-7,10-12,29-30H,1,8-9H2,(H,27,28).

What are the key properties of N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-hydroxypropane-1-sulfonamide?

N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-hydroxypropane-1-sulfonamide has a molecular weight of 505.93 g/mol, XLogP of 4.52, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-hydroxypropane-1-sulfonamide is sourced from PubChem (CID 129047871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).