N-[(4R)-4-(3-aminophenyl)-7-ethyl-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-4-(trifluoromethyl)pyrimidine-2-carboxamide

C27H24F3N7O2 — CID 177014816

About N-[(4R)-4-(3-aminophenyl)-7-ethyl-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-4-(trifluoromethyl)pyrimidine-2-carboxamide

N-[(4R)-4-(3-aminophenyl)-7-ethyl-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-4-(trifluoromethyl)pyrimidine-2-carboxamide (PubChem CID 177014816) has the molecular formula C27H24F3N7O2 and a molecular weight of 535.53 g/mol. Its IUPAC name is N-[(4R)-4-(3-aminophenyl)-7-ethyl-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-4-(trifluoromethyl)pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(4R)-4-(3-aminophenyl)-7-ethyl-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-4-(trifluoromethyl)pyrimidine-2-carboxamide
• PubChem CID: 177014816
• Molecular Formula: C27H24F3N7O2
• Molecular Weight: 535.53 g/mol
• Exact Mass: 535.19
• IUPAC Name: N-[(4R)-4-(3-aminophenyl)-7-ethyl-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-4-(trifluoromethyl)pyrimidine-2-carboxamide
• SMILES: CCN1C(=O)C(NC(=O)c2nccc(C(F)(F)F)n2)[C@H](c2cccc(N)c2)c2c(C)nn(-c3ccccc3)c21
• InChI: InChI=1S/C27H24F3N7O2/c1-3-36-25-20(15(2)35-37(25)18-10-5-4-6-11-18)21(16-8-7-9-17(31)14-16)22(26(36)39)34-24(38)23-32-13-12-19(33-23)27(28,29)30/h4-14,21-22H,3,31H2,1-2H3,(H,34,38)/t21-,22?/m1/s1
• InChIKey: AHKMEISSWGYBNH-ZMFCMNQTSA-N
• XLogP: 3.87
• TPSA: 119.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.53
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(4R)-4-(3-aminophenyl)-7-ethyl-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-4-(trifluoromethyl)pyrimidine-2-carboxamide?

The IUPAC name of N-[(4R)-4-(3-aminophenyl)-7-ethyl-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-4-(trifluoromethyl)pyrimidine-2-carboxamide (CID 177014816) is N-[(4R)-4-(3-aminophenyl)-7-ethyl-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-4-(trifluoromethyl)pyrimidine-2-carboxamide.

What is the SMILES notation for N-[(4R)-4-(3-aminophenyl)-7-ethyl-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-4-(trifluoromethyl)pyrimidine-2-carboxamide?

The canonical SMILES for N-[(4R)-4-(3-aminophenyl)-7-ethyl-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-4-(trifluoromethyl)pyrimidine-2-carboxamide is CCN1C(=O)C(NC(=O)c2nccc(C(F)(F)F)n2)[C@H](c2cccc(N)c2)c2c(C)nn(-c3ccccc3)c21.

What is the InChIKey of N-[(4R)-4-(3-aminophenyl)-7-ethyl-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-4-(trifluoromethyl)pyrimidine-2-carboxamide?

The InChIKey is AHKMEISSWGYBNH-ZMFCMNQTSA-N. The full InChI is InChI=1S/C27H24F3N7O2/c1-3-36-25-20(15(2)35-37(25)18-10-5-4-6-11-18)21(16-8-7-9-17(31)14-16)22(26(36)39)34-24(38)23-32-13-12-19(33-23)27(28,29)30/h4-14,21-22H,3,31H2,1-2H3,(H,34,38)/t21-,22?/m1/s1.

What are the key properties of N-[(4R)-4-(3-aminophenyl)-7-ethyl-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-4-(trifluoromethyl)pyrimidine-2-carboxamide?

N-[(4R)-4-(3-aminophenyl)-7-ethyl-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-4-(trifluoromethyl)pyrimidine-2-carboxamide has a molecular weight of 535.53 g/mol, XLogP of 3.87, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4R)-4-(3-aminophenyl)-7-ethyl-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-4-(trifluoromethyl)pyrimidine-2-carboxamide is sourced from PubChem (CID 177014816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).