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

C25H24FN5O3S — CID 90117036

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

N-[3-[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]butane-2-sulfonamide (PubChem CID 90117036) has the molecular formula C25H24FN5O3S and a molecular weight of 493.56 g/mol. Its IUPAC name is N-[3-[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]butane-2-sulfonamide.

Molecular Properties

• Compound Name: N-[3-[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]butane-2-sulfonamide
• PubChem CID: 90117036
• Molecular Formula: C25H24FN5O3S
• Molecular Weight: 493.56 g/mol
• Exact Mass: 493.16
• IUPAC Name: N-[3-[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]butane-2-sulfonamide
• SMILES: CCC(C)S(=O)(=O)Nc1cccc(C(=O)c2c[nH]c3ncc(-c4cnc(C5CC5)nc4)cc23)c1F
• InChI: InChI=1S/C25H24FN5O3S/c1-3-14(2)35(33,34)31-21-6-4-5-18(22(21)26)23(32)20-13-30-25-19(20)9-16(10-29-25)17-11-27-24(28-12-17)15-7-8-15/h4-6,9-15,31H,3,7-8H2,1-2H3,(H,29,30)
• InChIKey: KZEBJMUZWIPDIT-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 117.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.56
LogP ≤ 5	4.81
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]butane-2-sulfonamide?

The IUPAC name of N-[3-[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]butane-2-sulfonamide (CID 90117036) is N-[3-[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]butane-2-sulfonamide.

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

The canonical SMILES for N-[3-[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]butane-2-sulfonamide is CCC(C)S(=O)(=O)Nc1cccc(C(=O)c2c[nH]c3ncc(-c4cnc(C5CC5)nc4)cc23)c1F.

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

The InChIKey is KZEBJMUZWIPDIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5O3S/c1-3-14(2)35(33,34)31-21-6-4-5-18(22(21)26)23(32)20-13-30-25-19(20)9-16(10-29-25)17-11-27-24(28-12-17)15-7-8-15/h4-6,9-15,31H,3,7-8H2,1-2H3,(H,29,30).

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

N-[3-[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]butane-2-sulfonamide has a molecular weight of 493.56 g/mol, XLogP of 4.81, 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]butane-2-sulfonamide is sourced from PubChem (CID 90117036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).