N-[3-[5-[2-chloro-4-(2,3-dihydroxypropoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-1-phenylmethanesulfonamide

C30H24ClF2N3O6S — CID 146302406

About N-[3-[5-[2-chloro-4-(2,3-dihydroxypropoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-1-phenylmethanesulfonamide

N-[3-[5-[2-chloro-4-(2,3-dihydroxypropoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-1-phenylmethanesulfonamide (PubChem CID 146302406) has the molecular formula C30H24ClF2N3O6S and a molecular weight of 628.05 g/mol. Its IUPAC name is N-[3-[5-[2-chloro-4-(2,3-dihydroxypropoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-1-phenylmethanesulfonamide.

Molecular Properties

• Compound Name: N-[3-[5-[2-chloro-4-(2,3-dihydroxypropoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-1-phenylmethanesulfonamide
• PubChem CID: 146302406
• Molecular Formula: C30H24ClF2N3O6S
• Molecular Weight: 628.05 g/mol
• Exact Mass: 627.10
• IUPAC Name: N-[3-[5-[2-chloro-4-(2,3-dihydroxypropoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-1-phenylmethanesulfonamide
• SMILES: O=C(c1c(F)ccc(NS(=O)(=O)Cc2ccccc2)c1F)c1c[nH]c2ncc(-c3ccc(OCC(O)CO)cc3Cl)cc12
• InChI: InChI=1S/C30H24ClF2N3O6S/c31-24-11-20(42-15-19(38)14-37)6-7-21(24)18-10-22-23(13-35-30(22)34-12-18)29(39)27-25(32)8-9-26(28(27)33)36-43(40,41)16-17-4-2-1-3-5-17/h1-13,19,36-38H,14-16H2,(H,34,35)
• InChIKey: OWIQFMASIJUUPQ-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 141.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.05
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[2-chloro-4-(2,3-dihydroxypropoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-1-phenylmethanesulfonamide?

The IUPAC name of N-[3-[5-[2-chloro-4-(2,3-dihydroxypropoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-1-phenylmethanesulfonamide (CID 146302406) is N-[3-[5-[2-chloro-4-(2,3-dihydroxypropoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-1-phenylmethanesulfonamide.

What is the SMILES notation for N-[3-[5-[2-chloro-4-(2,3-dihydroxypropoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-1-phenylmethanesulfonamide?

The canonical SMILES for N-[3-[5-[2-chloro-4-(2,3-dihydroxypropoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-1-phenylmethanesulfonamide is O=C(c1c(F)ccc(NS(=O)(=O)Cc2ccccc2)c1F)c1c[nH]c2ncc(-c3ccc(OCC(O)CO)cc3Cl)cc12.

What is the InChIKey of N-[3-[5-[2-chloro-4-(2,3-dihydroxypropoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-1-phenylmethanesulfonamide?

The InChIKey is OWIQFMASIJUUPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24ClF2N3O6S/c31-24-11-20(42-15-19(38)14-37)6-7-21(24)18-10-22-23(13-35-30(22)34-12-18)29(39)27-25(32)8-9-26(28(27)33)36-43(40,41)16-17-4-2-1-3-5-17/h1-13,19,36-38H,14-16H2,(H,34,35).

What are the key properties of N-[3-[5-[2-chloro-4-(2,3-dihydroxypropoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-1-phenylmethanesulfonamide?

N-[3-[5-[2-chloro-4-(2,3-dihydroxypropoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-1-phenylmethanesulfonamide has a molecular weight of 628.05 g/mol, XLogP of 5.07, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-[2-chloro-4-(2,3-dihydroxypropoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-1-phenylmethanesulfonamide is sourced from PubChem (CID 146302406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).