N-[3-[4-(cyclopropylmethylamino)-5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide

C25H20F4N4O4S — CID 58316894

About N-[3-[4-(cyclopropylmethylamino)-5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide

N-[3-[4-(cyclopropylmethylamino)-5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide (PubChem CID 58316894) has the molecular formula C25H20F4N4O4S and a molecular weight of 548.52 g/mol. Its IUPAC name is N-[3-[4-(cyclopropylmethylamino)-5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[3-[4-(cyclopropylmethylamino)-5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide
• PubChem CID: 58316894
• Molecular Formula: C25H20F4N4O4S
• Molecular Weight: 548.52 g/mol
• Exact Mass: 548.11
• IUPAC Name: N-[3-[4-(cyclopropylmethylamino)-5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide
• SMILES: O=C(c1c(F)ccc(NS(=O)(=O)c2cc(F)ccc2F)c1F)c1c[nH]c2ncc(CO)c(NCC3CC3)c12
• InChI: InChI=1S/C25H20F4N4O4S/c26-14-3-4-16(27)19(7-14)38(36,37)33-18-6-5-17(28)21(22(18)29)24(35)15-10-32-25-20(15)23(13(11-34)9-31-25)30-8-12-1-2-12/h3-7,9-10,12,33-34H,1-2,8,11H2,(H2,30,31,32)
• InChIKey: ZARXAUIVZZRSEL-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 124.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.52
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(cyclopropylmethylamino)-5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide?

The IUPAC name of N-[3-[4-(cyclopropylmethylamino)-5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide (CID 58316894) is N-[3-[4-(cyclopropylmethylamino)-5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide.

What is the SMILES notation for N-[3-[4-(cyclopropylmethylamino)-5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide?

The canonical SMILES for N-[3-[4-(cyclopropylmethylamino)-5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide is O=C(c1c(F)ccc(NS(=O)(=O)c2cc(F)ccc2F)c1F)c1c[nH]c2ncc(CO)c(NCC3CC3)c12.

What is the InChIKey of N-[3-[4-(cyclopropylmethylamino)-5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide?

The InChIKey is ZARXAUIVZZRSEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F4N4O4S/c26-14-3-4-16(27)19(7-14)38(36,37)33-18-6-5-17(28)21(22(18)29)24(35)15-10-32-25-20(15)23(13(11-34)9-31-25)30-8-12-1-2-12/h3-7,9-10,12,33-34H,1-2,8,11H2,(H2,30,31,32).

What are the key properties of N-[3-[4-(cyclopropylmethylamino)-5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide?

N-[3-[4-(cyclopropylmethylamino)-5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide has a molecular weight of 548.52 g/mol, XLogP of 4.47, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-(cyclopropylmethylamino)-5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide is sourced from PubChem (CID 58316894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).