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

C27H19F3N6O2S — CID 123482353

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

N-[3-[5-[2-(cyclopropylamino)pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluorobenzenesulfinamide (PubChem CID 123482353) has the molecular formula C27H19F3N6O2S and a molecular weight of 548.55 g/mol. Its IUPAC name is N-[3-[5-[2-(cyclopropylamino)pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluorobenzenesulfinamide.

Molecular Properties

• Compound Name: N-[3-[5-[2-(cyclopropylamino)pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluorobenzenesulfinamide
• PubChem CID: 123482353
• Molecular Formula: C27H19F3N6O2S
• Molecular Weight: 548.55 g/mol
• Exact Mass: 548.12
• IUPAC Name: N-[3-[5-[2-(cyclopropylamino)pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluorobenzenesulfinamide
• SMILES: O=C(c1c(F)ccc(NS(=O)c2cccc(F)c2)c1F)c1c[nH]c2ncc(-c3cnc(NC4CC4)nc3)cc12
• InChI: InChI=1S/C27H19F3N6O2S/c28-16-2-1-3-18(9-16)39(38)36-22-7-6-21(29)23(24(22)30)25(37)20-13-32-26-19(20)8-14(10-31-26)15-11-33-27(34-12-15)35-17-4-5-17/h1-3,6-13,17,36H,4-5H2,(H,31,32)(H,33,34,35)
• InChIKey: LQNRSFNIQIKZOB-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 112.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.55
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[3-[5-[2-(cyclopropylamino)pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluorobenzenesulfinamide (CID 123482353) is N-[3-[5-[2-(cyclopropylamino)pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluorobenzenesulfinamide.

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

The canonical SMILES for N-[3-[5-[2-(cyclopropylamino)pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluorobenzenesulfinamide is O=C(c1c(F)ccc(NS(=O)c2cccc(F)c2)c1F)c1c[nH]c2ncc(-c3cnc(NC4CC4)nc3)cc12.

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

The InChIKey is LQNRSFNIQIKZOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F3N6O2S/c28-16-2-1-3-18(9-16)39(38)36-22-7-6-21(29)23(24(22)30)25(37)20-13-32-26-19(20)8-14(10-31-26)15-11-33-27(34-12-15)35-17-4-5-17/h1-3,6-13,17,36H,4-5H2,(H,31,32)(H,33,34,35).

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

N-[3-[5-[2-(cyclopropylamino)pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluorobenzenesulfinamide has a molecular weight of 548.55 g/mol, XLogP of 5.38, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-[2-(cyclopropylamino)pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluorobenzenesulfinamide is sourced from PubChem (CID 123482353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).