N-[3-[5-[2-(cyclopropylmethyl)pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluorobenzenesulfonamide

C28H20F3N5O3S — CID 58368766

About N-[3-[5-[2-(cyclopropylmethyl)pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluorobenzenesulfonamide

N-[3-[5-[2-(cyclopropylmethyl)pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluorobenzenesulfonamide (PubChem CID 58368766) has the molecular formula C28H20F3N5O3S and a molecular weight of 563.56 g/mol. Its IUPAC name is N-[3-[5-[2-(cyclopropylmethyl)pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluorobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[3-[5-[2-(cyclopropylmethyl)pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluorobenzenesulfonamide
• PubChem CID: 58368766
• Molecular Formula: C28H20F3N5O3S
• Molecular Weight: 563.56 g/mol
• Exact Mass: 563.12
• IUPAC Name: N-[3-[5-[2-(cyclopropylmethyl)pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluorobenzenesulfonamide
• SMILES: O=C(c1c(F)ccc(NS(=O)(=O)c2cccc(F)c2)c1F)c1c[nH]c2ncc(-c3cnc(CC4CC4)nc3)cc12
• InChI: InChI=1S/C28H20F3N5O3S/c29-18-2-1-3-19(10-18)40(38,39)36-23-7-6-22(30)25(26(23)31)27(37)21-14-35-28-20(21)9-16(11-34-28)17-12-32-24(33-13-17)8-15-4-5-15/h1-3,6-7,9-15,36H,4-5,8H2,(H,34,35)
• InChIKey: QGCIXLDRFJSBEA-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 117.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.56
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[2-(cyclopropylmethyl)pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluorobenzenesulfonamide?

The IUPAC name of N-[3-[5-[2-(cyclopropylmethyl)pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluorobenzenesulfonamide (CID 58368766) is N-[3-[5-[2-(cyclopropylmethyl)pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluorobenzenesulfonamide.

What is the SMILES notation for N-[3-[5-[2-(cyclopropylmethyl)pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluorobenzenesulfonamide?

The canonical SMILES for N-[3-[5-[2-(cyclopropylmethyl)pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluorobenzenesulfonamide is O=C(c1c(F)ccc(NS(=O)(=O)c2cccc(F)c2)c1F)c1c[nH]c2ncc(-c3cnc(CC4CC4)nc3)cc12.

What is the InChIKey of N-[3-[5-[2-(cyclopropylmethyl)pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluorobenzenesulfonamide?

The InChIKey is QGCIXLDRFJSBEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F3N5O3S/c29-18-2-1-3-19(10-18)40(38,39)36-23-7-6-22(30)25(26(23)31)27(37)21-14-35-28-20(21)9-16(11-34-28)17-12-32-24(33-13-17)8-15-4-5-15/h1-3,6-7,9-15,36H,4-5,8H2,(H,34,35).

What are the key properties of N-[3-[5-[2-(cyclopropylmethyl)pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluorobenzenesulfonamide?

N-[3-[5-[2-(cyclopropylmethyl)pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluorobenzenesulfonamide has a molecular weight of 563.56 g/mol, XLogP of 5.42, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-[2-(cyclopropylmethyl)pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluorobenzenesulfonamide is sourced from PubChem (CID 58368766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).