N-[4-amino-3,4-dioxo-1-[4-(trifluoromethoxy)phenyl]butan-2-yl]-2-[3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]pyridine-3-carboxamide

C27H19F6N5O4 — CID 87123058

About N-[4-amino-3,4-dioxo-1-[4-(trifluoromethoxy)phenyl]butan-2-yl]-2-[3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]pyridine-3-carboxamide

N-[4-amino-3,4-dioxo-1-[4-(trifluoromethoxy)phenyl]butan-2-yl]-2-[3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]pyridine-3-carboxamide (PubChem CID 87123058) has the molecular formula C27H19F6N5O4 and a molecular weight of 591.47 g/mol. Its IUPAC name is N-[4-amino-3,4-dioxo-1-[4-(trifluoromethoxy)phenyl]butan-2-yl]-2-[3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-amino-3,4-dioxo-1-[4-(trifluoromethoxy)phenyl]butan-2-yl]-2-[3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]pyridine-3-carboxamide
• PubChem CID: 87123058
• Molecular Formula: C27H19F6N5O4
• Molecular Weight: 591.47 g/mol
• Exact Mass: 591.13
• IUPAC Name: N-[4-amino-3,4-dioxo-1-[4-(trifluoromethoxy)phenyl]butan-2-yl]-2-[3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]pyridine-3-carboxamide
• SMILES: NC(=O)C(=O)C(Cc1ccc(OC(F)(F)F)cc1)NC(=O)c1cccnc1-n1ccc(-c2cccc(C(F)(F)F)c2)n1
• InChI: InChI=1S/C27H19F6N5O4/c28-26(29,30)17-4-1-3-16(14-17)20-10-12-38(37-20)24-19(5-2-11-35-24)25(41)36-21(22(39)23(34)40)13-15-6-8-18(9-7-15)42-27(31,32)33/h1-12,14,21H,13H2,(H2,34,40)(H,36,41)
• InChIKey: SAUOJUZNIDJFFW-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 129.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.47
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-3,4-dioxo-1-[4-(trifluoromethoxy)phenyl]butan-2-yl]-2-[3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]pyridine-3-carboxamide?

The IUPAC name of N-[4-amino-3,4-dioxo-1-[4-(trifluoromethoxy)phenyl]butan-2-yl]-2-[3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]pyridine-3-carboxamide (CID 87123058) is N-[4-amino-3,4-dioxo-1-[4-(trifluoromethoxy)phenyl]butan-2-yl]-2-[3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]pyridine-3-carboxamide.

What is the SMILES notation for N-[4-amino-3,4-dioxo-1-[4-(trifluoromethoxy)phenyl]butan-2-yl]-2-[3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]pyridine-3-carboxamide?

The canonical SMILES for N-[4-amino-3,4-dioxo-1-[4-(trifluoromethoxy)phenyl]butan-2-yl]-2-[3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]pyridine-3-carboxamide is NC(=O)C(=O)C(Cc1ccc(OC(F)(F)F)cc1)NC(=O)c1cccnc1-n1ccc(-c2cccc(C(F)(F)F)c2)n1.

What is the InChIKey of N-[4-amino-3,4-dioxo-1-[4-(trifluoromethoxy)phenyl]butan-2-yl]-2-[3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]pyridine-3-carboxamide?

The InChIKey is SAUOJUZNIDJFFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F6N5O4/c28-26(29,30)17-4-1-3-16(14-17)20-10-12-38(37-20)24-19(5-2-11-35-24)25(41)36-21(22(39)23(34)40)13-15-6-8-18(9-7-15)42-27(31,32)33/h1-12,14,21H,13H2,(H2,34,40)(H,36,41).

What are the key properties of N-[4-amino-3,4-dioxo-1-[4-(trifluoromethoxy)phenyl]butan-2-yl]-2-[3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]pyridine-3-carboxamide?

N-[4-amino-3,4-dioxo-1-[4-(trifluoromethoxy)phenyl]butan-2-yl]-2-[3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]pyridine-3-carboxamide has a molecular weight of 591.47 g/mol, XLogP of 4.25, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-amino-3,4-dioxo-1-[4-(trifluoromethoxy)phenyl]butan-2-yl]-2-[3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 87123058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).