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

C28H31FN4O2 — CID 155516788

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

N-[(4S,5S)-1-cyclopentyl-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide (PubChem CID 155516788) has the molecular formula C28H31FN4O2 and a molecular weight of 474.58 g/mol. Its IUPAC name is N-[(4S,5S)-1-cyclopentyl-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide.

Molecular Properties

• Compound Name: N-[(4S,5S)-1-cyclopentyl-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide
• PubChem CID: 155516788
• Molecular Formula: C28H31FN4O2
• Molecular Weight: 474.58 g/mol
• Exact Mass: 474.24
• IUPAC Name: N-[(4S,5S)-1-cyclopentyl-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide
• SMILES: CCN1C(=O)[C@@H](NC(=O)c2cccc(C)c2)[C@@H](c2ccc(F)cc2)c2c(C)nn(C3CCCC3)c21
• InChI: InChI=1S/C28H31FN4O2/c1-4-32-27-23(18(3)31-33(27)22-10-5-6-11-22)24(19-12-14-21(29)15-13-19)25(28(32)35)30-26(34)20-9-7-8-17(2)16-20/h7-9,12-16,22,24-25H,4-6,10-11H2,1-3H3,(H,30,34)/t24-,25-/m0/s1
• InChIKey: CUNJVWVHYOUKNK-DQEYMECFSA-N
• XLogP: 5.05
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.58
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[(4S,5S)-1-cyclopentyl-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide (CID 155516788) is N-[(4S,5S)-1-cyclopentyl-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide.

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

The canonical SMILES for N-[(4S,5S)-1-cyclopentyl-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide is CCN1C(=O)[C@@H](NC(=O)c2cccc(C)c2)[C@@H](c2ccc(F)cc2)c2c(C)nn(C3CCCC3)c21.

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

The InChIKey is CUNJVWVHYOUKNK-DQEYMECFSA-N. The full InChI is InChI=1S/C28H31FN4O2/c1-4-32-27-23(18(3)31-33(27)22-10-5-6-11-22)24(19-12-14-21(29)15-13-19)25(28(32)35)30-26(34)20-9-7-8-17(2)16-20/h7-9,12-16,22,24-25H,4-6,10-11H2,1-3H3,(H,30,34)/t24-,25-/m0/s1.

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

N-[(4S,5S)-1-cyclopentyl-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide has a molecular weight of 474.58 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4S,5S)-1-cyclopentyl-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide is sourced from PubChem (CID 155516788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).