N-[[5-[4-bromo-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]-1-[2-oxo-2-(6-oxo-1H-pyridin-3-yl)ethyl]cyclopropane-1-carboxamide

C24H20BrF3N4O3 — CID 162080726

About N-[[5-[4-bromo-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]-1-[2-oxo-2-(6-oxo-1H-pyridin-3-yl)ethyl]cyclopropane-1-carboxamide

N-[[5-[4-bromo-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]-1-[2-oxo-2-(6-oxo-1H-pyridin-3-yl)ethyl]cyclopropane-1-carboxamide (PubChem CID 162080726) has the molecular formula C24H20BrF3N4O3 and a molecular weight of 549.35 g/mol. Its IUPAC name is N-[[5-[4-bromo-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]-1-[2-oxo-2-(6-oxo-1H-pyridin-3-yl)ethyl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: N-[[5-[4-bromo-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]-1-[2-oxo-2-(6-oxo-1H-pyridin-3-yl)ethyl]cyclopropane-1-carboxamide
• PubChem CID: 162080726
• Molecular Formula: C24H20BrF3N4O3
• Molecular Weight: 549.35 g/mol
• Exact Mass: 548.07
• IUPAC Name: N-[[5-[4-bromo-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]-1-[2-oxo-2-(6-oxo-1H-pyridin-3-yl)ethyl]cyclopropane-1-carboxamide
• SMILES: O=C(CC1(C(=O)NCc2ccc(Nc3ccc(Br)cc3C(F)(F)F)cn2)CC1)c1ccc(=O)[nH]c1
• InChI: InChI=1S/C24H20BrF3N4O3/c25-15-2-5-19(18(9-15)24(26,27)28)32-17-4-3-16(29-13-17)12-31-22(35)23(7-8-23)10-20(33)14-1-6-21(34)30-11-14/h1-6,9,11,13,32H,7-8,10,12H2,(H,30,34)(H,31,35)
• InChIKey: ZCHOPKKFNVRPKS-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 103.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.35
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[[5-[4-bromo-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]-1-[2-oxo-2-(6-oxo-1H-pyridin-3-yl)ethyl]cyclopropane-1-carboxamide?

The IUPAC name of N-[[5-[4-bromo-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]-1-[2-oxo-2-(6-oxo-1H-pyridin-3-yl)ethyl]cyclopropane-1-carboxamide (CID 162080726) is N-[[5-[4-bromo-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]-1-[2-oxo-2-(6-oxo-1H-pyridin-3-yl)ethyl]cyclopropane-1-carboxamide.

What is the SMILES notation for N-[[5-[4-bromo-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]-1-[2-oxo-2-(6-oxo-1H-pyridin-3-yl)ethyl]cyclopropane-1-carboxamide?

The canonical SMILES for N-[[5-[4-bromo-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]-1-[2-oxo-2-(6-oxo-1H-pyridin-3-yl)ethyl]cyclopropane-1-carboxamide is O=C(CC1(C(=O)NCc2ccc(Nc3ccc(Br)cc3C(F)(F)F)cn2)CC1)c1ccc(=O)[nH]c1.

What is the InChIKey of N-[[5-[4-bromo-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]-1-[2-oxo-2-(6-oxo-1H-pyridin-3-yl)ethyl]cyclopropane-1-carboxamide?

The InChIKey is ZCHOPKKFNVRPKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrF3N4O3/c25-15-2-5-19(18(9-15)24(26,27)28)32-17-4-3-16(29-13-17)12-31-22(35)23(7-8-23)10-20(33)14-1-6-21(34)30-11-14/h1-6,9,11,13,32H,7-8,10,12H2,(H,30,34)(H,31,35).

What are the key properties of N-[[5-[4-bromo-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]-1-[2-oxo-2-(6-oxo-1H-pyridin-3-yl)ethyl]cyclopropane-1-carboxamide?

N-[[5-[4-bromo-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]-1-[2-oxo-2-(6-oxo-1H-pyridin-3-yl)ethyl]cyclopropane-1-carboxamide has a molecular weight of 549.35 g/mol, XLogP of 4.96, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[4-bromo-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]-1-[2-oxo-2-(6-oxo-1H-pyridin-3-yl)ethyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 162080726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).