3-chloro-N-[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]benzamide

C28H24ClFN4O2 — CID 155424514

About 3-chloro-N-[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]benzamide

3-chloro-N-[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]benzamide (PubChem CID 155424514) has the molecular formula C28H24ClFN4O2 and a molecular weight of 502.98 g/mol. Its IUPAC name is 3-chloro-N-[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]benzamide.

Molecular Properties

• Compound Name: 3-chloro-N-[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]benzamide
• PubChem CID: 155424514
• Molecular Formula: C28H24ClFN4O2
• Molecular Weight: 502.98 g/mol
• Exact Mass: 502.16
• IUPAC Name: 3-chloro-N-[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]benzamide
• SMILES: CCN1C(=O)[C@@H](NC(=O)c2cccc(Cl)c2)[C@@H](c2ccc(F)cc2)c2c(C)nn(-c3ccccc3)c21
• InChI: InChI=1S/C28H24ClFN4O2/c1-3-33-27-23(17(2)32-34(27)22-10-5-4-6-11-22)24(18-12-14-21(30)15-13-18)25(28(33)36)31-26(35)19-8-7-9-20(29)16-19/h4-16,24-25H,3H2,1-2H3,(H,31,35)/t24-,25-/m0/s1
• InChIKey: XKFUMWNGXKMBLB-DQEYMECFSA-N
• XLogP: 5.27
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.98
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]benzamide?

The IUPAC name of 3-chloro-N-[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]benzamide (CID 155424514) is 3-chloro-N-[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]benzamide.

What is the SMILES notation for 3-chloro-N-[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]benzamide?

The canonical SMILES for 3-chloro-N-[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]benzamide is CCN1C(=O)[C@@H](NC(=O)c2cccc(Cl)c2)[C@@H](c2ccc(F)cc2)c2c(C)nn(-c3ccccc3)c21.

What is the InChIKey of 3-chloro-N-[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]benzamide?

The InChIKey is XKFUMWNGXKMBLB-DQEYMECFSA-N. The full InChI is InChI=1S/C28H24ClFN4O2/c1-3-33-27-23(17(2)32-34(27)22-10-5-4-6-11-22)24(18-12-14-21(30)15-13-18)25(28(33)36)31-26(35)19-8-7-9-20(29)16-19/h4-16,24-25H,3H2,1-2H3,(H,31,35)/t24-,25-/m0/s1.

What are the key properties of 3-chloro-N-[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]benzamide?

3-chloro-N-[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]benzamide has a molecular weight of 502.98 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]benzamide is sourced from PubChem (CID 155424514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).