N-[(4S)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-3-(prop-2-ynoxymethyl)-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide

C32H29FN4O3 — CID 155424120

About N-[(4S)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-3-(prop-2-ynoxymethyl)-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide

N-[(4S)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-3-(prop-2-ynoxymethyl)-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide (PubChem CID 155424120) has the molecular formula C32H29FN4O3 and a molecular weight of 536.61 g/mol. Its IUPAC name is N-[(4S)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-3-(prop-2-ynoxymethyl)-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide.

Molecular Properties

• Compound Name: N-[(4S)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-3-(prop-2-ynoxymethyl)-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide
• PubChem CID: 155424120
• Molecular Formula: C32H29FN4O3
• Molecular Weight: 536.61 g/mol
• Exact Mass: 536.22
• IUPAC Name: N-[(4S)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-3-(prop-2-ynoxymethyl)-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide
• SMILES: C#CCOCc1nn(-c2ccccc2)c2c1[C@H](c1ccc(F)cc1)C(NC(=O)c1cccc(C)c1)C(=O)N2CC
• InChI: InChI=1S/C32H29FN4O3/c1-4-18-40-20-26-28-27(22-14-16-24(33)17-15-22)29(34-30(38)23-11-9-10-21(3)19-23)32(39)36(5-2)31(28)37(35-26)25-12-7-6-8-13-25/h1,6-17,19,27,29H,5,18,20H2,2-3H3,(H,34,38)/t27-,29?/m0/s1
• InChIKey: IIHISEZCIFYCDH-BVOOQYFDSA-N
• XLogP: 4.77
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.61
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-3-(prop-2-ynoxymethyl)-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide?

The IUPAC name of N-[(4S)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-3-(prop-2-ynoxymethyl)-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide (CID 155424120) is N-[(4S)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-3-(prop-2-ynoxymethyl)-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide.

What is the SMILES notation for N-[(4S)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-3-(prop-2-ynoxymethyl)-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide?

The canonical SMILES for N-[(4S)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-3-(prop-2-ynoxymethyl)-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide is C#CCOCc1nn(-c2ccccc2)c2c1[C@H](c1ccc(F)cc1)C(NC(=O)c1cccc(C)c1)C(=O)N2CC.

What is the InChIKey of N-[(4S)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-3-(prop-2-ynoxymethyl)-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide?

The InChIKey is IIHISEZCIFYCDH-BVOOQYFDSA-N. The full InChI is InChI=1S/C32H29FN4O3/c1-4-18-40-20-26-28-27(22-14-16-24(33)17-15-22)29(34-30(38)23-11-9-10-21(3)19-23)32(39)36(5-2)31(28)37(35-26)25-12-7-6-8-13-25/h1,6-17,19,27,29H,5,18,20H2,2-3H3,(H,34,38)/t27-,29?/m0/s1.

What are the key properties of N-[(4S)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-3-(prop-2-ynoxymethyl)-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide?

N-[(4S)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-3-(prop-2-ynoxymethyl)-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide has a molecular weight of 536.61 g/mol, XLogP of 4.77, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4S)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-3-(prop-2-ynoxymethyl)-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide is sourced from PubChem (CID 155424120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).