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

C33H30F4N6O3 — CID 176757822

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

N-[(5S)-7-ethyl-4-(4-fluorophenyl)-3-[[3-hydroxypropyl(isocyano)amino]methyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide (PubChem CID 176757822) has the molecular formula C33H30F4N6O3 and a molecular weight of 634.63 g/mol. Its IUPAC name is N-[(5S)-7-ethyl-4-(4-fluorophenyl)-3-[[3-hydroxypropyl(isocyano)amino]methyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[(5S)-7-ethyl-4-(4-fluorophenyl)-3-[[3-hydroxypropyl(isocyano)amino]methyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide
• PubChem CID: 176757822
• Molecular Formula: C33H30F4N6O3
• Molecular Weight: 634.63 g/mol
• Exact Mass: 634.23
• IUPAC Name: N-[(5S)-7-ethyl-4-(4-fluorophenyl)-3-[[3-hydroxypropyl(isocyano)amino]methyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide
• SMILES: [C-]#[N+]N(CCCO)Cc1nn(-c2ccccc2)c2c1C(c1ccc(F)cc1)[C@H](NC(=O)c1cccc(C(F)(F)F)c1)C(=O)N2CC
• InChI: InChI=1S/C33H30F4N6O3/c1-3-42-31-28(26(20-41(38-2)17-8-18-44)40-43(31)25-11-5-4-6-12-25)27(21-13-15-24(34)16-14-21)29(32(42)46)39-30(45)22-9-7-10-23(19-22)33(35,36)37/h4-7,9-16,19,27,29,44H,3,8,17-18,20H2,1H3,(H,39,45)/t27?,29-/m0/s1
• InChIKey: VCBDVWUXDVRSOE-ACEFPKFPSA-N
• XLogP: 5.35
• TPSA: 95.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.63
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[(5S)-7-ethyl-4-(4-fluorophenyl)-3-[[3-hydroxypropyl(isocyano)amino]methyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide (CID 176757822) is N-[(5S)-7-ethyl-4-(4-fluorophenyl)-3-[[3-hydroxypropyl(isocyano)amino]methyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide.

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

The canonical SMILES for N-[(5S)-7-ethyl-4-(4-fluorophenyl)-3-[[3-hydroxypropyl(isocyano)amino]methyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide is [C-]#[N+]N(CCCO)Cc1nn(-c2ccccc2)c2c1C(c1ccc(F)cc1)[C@H](NC(=O)c1cccc(C(F)(F)F)c1)C(=O)N2CC.

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

The InChIKey is VCBDVWUXDVRSOE-ACEFPKFPSA-N. The full InChI is InChI=1S/C33H30F4N6O3/c1-3-42-31-28(26(20-41(38-2)17-8-18-44)40-43(31)25-11-5-4-6-12-25)27(21-13-15-24(34)16-14-21)29(32(42)46)39-30(45)22-9-7-10-23(19-22)33(35,36)37/h4-7,9-16,19,27,29,44H,3,8,17-18,20H2,1H3,(H,39,45)/t27?,29-/m0/s1.

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

N-[(5S)-7-ethyl-4-(4-fluorophenyl)-3-[[3-hydroxypropyl(isocyano)amino]methyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 634.63 g/mol, XLogP of 5.35, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5S)-7-ethyl-4-(4-fluorophenyl)-3-[[3-hydroxypropyl(isocyano)amino]methyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 176757822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).