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

C28H22F3N5O3S — CID 58368860

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

N-[2,4-difluoro-3-[5-[2-(2-methylpropyl)pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide (PubChem CID 58368860) has the molecular formula C28H22F3N5O3S and a molecular weight of 565.58 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[5-[2-(2-methylpropyl)pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[2,4-difluoro-3-[5-[2-(2-methylpropyl)pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide
• PubChem CID: 58368860
• Molecular Formula: C28H22F3N5O3S
• Molecular Weight: 565.58 g/mol
• Exact Mass: 565.14
• IUPAC Name: N-[2,4-difluoro-3-[5-[2-(2-methylpropyl)pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide
• SMILES: CC(C)Cc1ncc(-c2cnc3[nH]cc(C(=O)c4c(F)ccc(NS(=O)(=O)c5cccc(F)c5)c4F)c3c2)cn1
• InChI: InChI=1S/C28H22F3N5O3S/c1-15(2)8-24-32-12-17(13-33-24)16-9-20-21(14-35-28(20)34-11-16)27(37)25-22(30)6-7-23(26(25)31)36-40(38,39)19-5-3-4-18(29)10-19/h3-7,9-15,36H,8H2,1-2H3,(H,34,35)
• InChIKey: QYUOZOSCWAJDNT-UHFFFAOYSA-N
• XLogP: 5.67
• 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	565.58
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[2,4-difluoro-3-[5-[2-(2-methylpropyl)pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide (CID 58368860) is N-[2,4-difluoro-3-[5-[2-(2-methylpropyl)pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide.

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

The canonical SMILES for N-[2,4-difluoro-3-[5-[2-(2-methylpropyl)pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide is CC(C)Cc1ncc(-c2cnc3[nH]cc(C(=O)c4c(F)ccc(NS(=O)(=O)c5cccc(F)c5)c4F)c3c2)cn1.

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

The InChIKey is QYUOZOSCWAJDNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F3N5O3S/c1-15(2)8-24-32-12-17(13-33-24)16-9-20-21(14-35-28(20)34-11-16)27(37)25-22(30)6-7-23(26(25)31)36-40(38,39)19-5-3-4-18(29)10-19/h3-7,9-15,36H,8H2,1-2H3,(H,34,35).

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

N-[2,4-difluoro-3-[5-[2-(2-methylpropyl)pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide has a molecular weight of 565.58 g/mol, XLogP of 5.67, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2,4-difluoro-3-[5-[2-(2-methylpropyl)pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide is sourced from PubChem (CID 58368860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).