N-[2-chloro-3-[5-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-4-fluorophenyl]propane-1-sulfonamide

C27H30ClFN6O3S — CID 66558461

About N-[2-chloro-3-[5-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-4-fluorophenyl]propane-1-sulfonamide

N-[2-chloro-3-[5-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-4-fluorophenyl]propane-1-sulfonamide (PubChem CID 66558461) has the molecular formula C27H30ClFN6O3S and a molecular weight of 573.09 g/mol. Its IUPAC name is N-[2-chloro-3-[5-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-4-fluorophenyl]propane-1-sulfonamide.

Molecular Properties

• Compound Name: N-[2-chloro-3-[5-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-4-fluorophenyl]propane-1-sulfonamide
• PubChem CID: 66558461
• Molecular Formula: C27H30ClFN6O3S
• Molecular Weight: 573.09 g/mol
• Exact Mass: 572.18
• IUPAC Name: N-[2-chloro-3-[5-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-4-fluorophenyl]propane-1-sulfonamide
• SMILES: CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cnn(C5CCN(CC)CC5)c4)cc23)c1Cl
• InChI: InChI=1S/C27H30ClFN6O3S/c1-3-11-39(37,38)33-23-6-5-22(29)24(25(23)28)26(36)21-15-31-27-20(21)12-17(13-30-27)18-14-32-35(16-18)19-7-9-34(4-2)10-8-19/h5-6,12-16,19,33H,3-4,7-11H2,1-2H3,(H,30,31)
• InChIKey: FXPWBTRFUDJQHP-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 112.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.09
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-3-[5-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-4-fluorophenyl]propane-1-sulfonamide?

The IUPAC name of N-[2-chloro-3-[5-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-4-fluorophenyl]propane-1-sulfonamide (CID 66558461) is N-[2-chloro-3-[5-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-4-fluorophenyl]propane-1-sulfonamide.

What is the SMILES notation for N-[2-chloro-3-[5-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-4-fluorophenyl]propane-1-sulfonamide?

The canonical SMILES for N-[2-chloro-3-[5-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-4-fluorophenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cnn(C5CCN(CC)CC5)c4)cc23)c1Cl.

What is the InChIKey of N-[2-chloro-3-[5-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-4-fluorophenyl]propane-1-sulfonamide?

The InChIKey is FXPWBTRFUDJQHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClFN6O3S/c1-3-11-39(37,38)33-23-6-5-22(29)24(25(23)28)26(36)21-15-31-27-20(21)12-17(13-30-27)18-14-32-35(16-18)19-7-9-34(4-2)10-8-19/h5-6,12-16,19,33H,3-4,7-11H2,1-2H3,(H,30,31).

What are the key properties of N-[2-chloro-3-[5-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-4-fluorophenyl]propane-1-sulfonamide?

N-[2-chloro-3-[5-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-4-fluorophenyl]propane-1-sulfonamide has a molecular weight of 573.09 g/mol, XLogP of 5.26, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-3-[5-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-4-fluorophenyl]propane-1-sulfonamide is sourced from PubChem (CID 66558461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).