N-[3-[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]-1-phenylmethanesulfonamide

C₂₈H₂₂FN₅O₃S — CID 156635829

About N-[3-[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]-1-phenylmethanesulfonamide

N-[3-[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]-1-phenylmethanesulfonamide (PubChem CID 156635829) has the molecular formula C₂₈H₂₂FN₅O₃S and a molecular weight of 527.58 g/mol. Its IUPAC name is N-[3-[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]-1-phenylmethanesulfonamide.

Molecular Properties

• Compound Name: N-[3-[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]-1-phenylmethanesulfonamide
• PubChem CID: 156635829
• Molecular Formula: C₂₈H₂₂FN₅O₃S
• Molecular Weight: 527.58 g/mol
• Exact Mass: 527.14
• IUPAC Name: N-[3-[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]-1-phenylmethanesulfonamide
• SMILES: O=C(c1cccc(NS(=O)(=O)Cc2ccccc2)c1F)c1c[nH]c2ncc(-c3cnc(C4CC4)nc3)cc12
• InChI: InChI=1S/C28H22FN5O3S/c29-25-21(7-4-8-24(25)34-38(36,37)16-17-5-2-1-3-6-17)26(35)23-15-33-28-22(23)11-19(12-32-28)20-13-30-27(31-14-20)18-9-10-18/h1-8,11-15,18,34H,9-10,16H2,(H,32,33)
• InChIKey: AFFJTSUEUAVTPG-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 117.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.58
LogP ≤ 5	5.21
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-fluorophenyl]-1-phenylmethanesulfonamide?

The IUPAC name of N-[3-[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]-1-phenylmethanesulfonamide (CID 156635829) is N-[3-[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]-1-phenylmethanesulfonamide.

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

The canonical SMILES for N-[3-[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]-1-phenylmethanesulfonamide is O=C(c1cccc(NS(=O)(=O)Cc2ccccc2)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-fluorophenyl]-1-phenylmethanesulfonamide?

The InChIKey is AFFJTSUEUAVTPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22FN5O3S/c29-25-21(7-4-8-24(25)34-38(36,37)16-17-5-2-1-3-6-17)26(35)23-15-33-28-22(23)11-19(12-32-28)20-13-30-27(31-14-20)18-9-10-18/h1-8,11-15,18,34H,9-10,16H2,(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-fluorophenyl]-1-phenylmethanesulfonamide?

N-[3-[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]-1-phenylmethanesulfonamide has a molecular weight of 527.58 g/mol, XLogP of 5.21, 8 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-fluorophenyl]-1-phenylmethanesulfonamide is sourced from PubChem (CID 156635829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156635829 — identifiers, structure, computed properties (public domain)

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