N-[3-[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3,3-difluoropyrrolidine-1-sulfonamide

C25H20F4N6O3S — CID 90117049

About N-[3-[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3,3-difluoropyrrolidine-1-sulfonamide

N-[3-[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3,3-difluoropyrrolidine-1-sulfonamide (PubChem CID 90117049) has the molecular formula C25H20F4N6O3S and a molecular weight of 560.53 g/mol. Its IUPAC name is N-[3-[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3,3-difluoropyrrolidine-1-sulfonamide.

Molecular Properties

• Compound Name: N-[3-[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3,3-difluoropyrrolidine-1-sulfonamide
• PubChem CID: 90117049
• Molecular Formula: C25H20F4N6O3S
• Molecular Weight: 560.53 g/mol
• Exact Mass: 560.13
• IUPAC Name: N-[3-[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3,3-difluoropyrrolidine-1-sulfonamide
• SMILES: O=C(c1c(F)ccc(NS(=O)(=O)N2CCC(F)(F)C2)c1F)c1c[nH]c2ncc(-c3cnc(C4CC4)nc3)cc12
• InChI: InChI=1S/C25H20F4N6O3S/c26-18-3-4-19(34-39(37,38)35-6-5-25(28,29)12-35)21(27)20(18)22(36)17-11-33-24-16(17)7-14(8-32-24)15-9-30-23(31-10-15)13-1-2-13/h3-4,7-11,13,34H,1-2,5-6,12H2,(H,32,33)
• InChIKey: QHFULISHNDMZFS-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 120.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.53
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[3-[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3,3-difluoropyrrolidine-1-sulfonamide (CID 90117049) is N-[3-[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3,3-difluoropyrrolidine-1-sulfonamide.

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

The canonical SMILES for N-[3-[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3,3-difluoropyrrolidine-1-sulfonamide is O=C(c1c(F)ccc(NS(=O)(=O)N2CCC(F)(F)C2)c1F)c1c[nH]c2ncc(-c3cnc(C4CC4)nc3)cc12.

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

The InChIKey is QHFULISHNDMZFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F4N6O3S/c26-18-3-4-19(34-39(37,38)35-6-5-25(28,29)12-35)21(27)20(18)22(36)17-11-33-24-16(17)7-14(8-32-24)15-9-30-23(31-10-15)13-1-2-13/h3-4,7-11,13,34H,1-2,5-6,12H2,(H,32,33).

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

N-[3-[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3,3-difluoropyrrolidine-1-sulfonamide has a molecular weight of 560.53 g/mol, XLogP of 4.40, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3,3-difluoropyrrolidine-1-sulfonamide is sourced from PubChem (CID 90117049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).