(3R)-N-[2,4-difluoro-3-[5-(4-fluoro-2-methylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide

C23H18F4N6O3S — CID 162742127

About (3R)-N-[2,4-difluoro-3-[5-(4-fluoro-2-methylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide

(3R)-N-[2,4-difluoro-3-[5-(4-fluoro-2-methylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide (PubChem CID 162742127) has the molecular formula C23H18F4N6O3S and a molecular weight of 534.50 g/mol. Its IUPAC name is (3R)-N-[2,4-difluoro-3-[5-(4-fluoro-2-methylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide.

Molecular Properties

• Compound Name: (3R)-N-[2,4-difluoro-3-[5-(4-fluoro-2-methylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide
• PubChem CID: 162742127
• Molecular Formula: C23H18F4N6O3S
• Molecular Weight: 534.50 g/mol
• Exact Mass: 534.11
• IUPAC Name: (3R)-N-[2,4-difluoro-3-[5-(4-fluoro-2-methylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide
• SMILES: Cc1ncc(-c2cnc3[nH]cc(C(=O)c4c(F)ccc(NS(=O)(=O)N5CC[C@@H](F)C5)c4F)c3c2)c(F)n1
• InChI: InChI=1S/C23H18F4N6O3S/c1-11-28-8-15(22(27)31-11)12-6-14-16(9-30-23(14)29-7-12)21(34)19-17(25)2-3-18(20(19)26)32-37(35,36)33-5-4-13(24)10-33/h2-3,6-9,13,32H,4-5,10H2,1H3,(H,29,30)/t13-/m1/s1
• InChIKey: GSOICSSPTBJJPF-CYBMUJFWSA-N
• XLogP: 3.68
• TPSA: 120.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.50
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[2,4-difluoro-3-[5-(4-fluoro-2-methylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide?

The IUPAC name of (3R)-N-[2,4-difluoro-3-[5-(4-fluoro-2-methylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide (CID 162742127) is (3R)-N-[2,4-difluoro-3-[5-(4-fluoro-2-methylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide.

What is the SMILES notation for (3R)-N-[2,4-difluoro-3-[5-(4-fluoro-2-methylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide?

The canonical SMILES for (3R)-N-[2,4-difluoro-3-[5-(4-fluoro-2-methylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide is Cc1ncc(-c2cnc3[nH]cc(C(=O)c4c(F)ccc(NS(=O)(=O)N5CC[C@@H](F)C5)c4F)c3c2)c(F)n1.

What is the InChIKey of (3R)-N-[2,4-difluoro-3-[5-(4-fluoro-2-methylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide?

The InChIKey is GSOICSSPTBJJPF-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H18F4N6O3S/c1-11-28-8-15(22(27)31-11)12-6-14-16(9-30-23(14)29-7-12)21(34)19-17(25)2-3-18(20(19)26)32-37(35,36)33-5-4-13(24)10-33/h2-3,6-9,13,32H,4-5,10H2,1H3,(H,29,30)/t13-/m1/s1.

What are the key properties of (3R)-N-[2,4-difluoro-3-[5-(4-fluoro-2-methylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide?

(3R)-N-[2,4-difluoro-3-[5-(4-fluoro-2-methylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide has a molecular weight of 534.50 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[2,4-difluoro-3-[5-(4-fluoro-2-methylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide is sourced from PubChem (CID 162742127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).