1-[2-(6-amino-3-pyridinyl)-2-oxoethyl]-N-[[5-[4-bromo-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]cyclopropane-1-carboxamide

C24H21BrF3N5O2 — CID 158951192

About 1-[2-(6-amino-3-pyridinyl)-2-oxoethyl]-N-[[5-[4-bromo-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]cyclopropane-1-carboxamide

1-[2-(6-amino-3-pyridinyl)-2-oxoethyl]-N-[[5-[4-bromo-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]cyclopropane-1-carboxamide (PubChem CID 158951192) has the molecular formula C24H21BrF3N5O2 and a molecular weight of 548.36 g/mol. Its IUPAC name is 1-[2-(6-amino-3-pyridinyl)-2-oxoethyl]-N-[[5-[4-bromo-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 1-[2-(6-amino-3-pyridinyl)-2-oxoethyl]-N-[[5-[4-bromo-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]cyclopropane-1-carboxamide
• PubChem CID: 158951192
• Molecular Formula: C24H21BrF3N5O2
• Molecular Weight: 548.36 g/mol
• Exact Mass: 547.08
• IUPAC Name: 1-[2-(6-amino-3-pyridinyl)-2-oxoethyl]-N-[[5-[4-bromo-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]cyclopropane-1-carboxamide
• SMILES: Nc1ccc(C(=O)CC2(C(=O)NCc3ccc(Nc4ccc(Br)cc4C(F)(F)F)cn3)CC2)cn1
• InChI: InChI=1S/C24H21BrF3N5O2/c25-15-2-5-19(18(9-15)24(26,27)28)33-17-4-3-16(30-13-17)12-32-22(35)23(7-8-23)10-20(34)14-1-6-21(29)31-11-14/h1-6,9,11,13,33H,7-8,10,12H2,(H2,29,31)(H,32,35)
• InChIKey: JLLHFMAXFKYCCG-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 110.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.36
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-(6-amino-3-pyridinyl)-2-oxoethyl]-N-[[5-[4-bromo-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]cyclopropane-1-carboxamide?

The IUPAC name of 1-[2-(6-amino-3-pyridinyl)-2-oxoethyl]-N-[[5-[4-bromo-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]cyclopropane-1-carboxamide (CID 158951192) is 1-[2-(6-amino-3-pyridinyl)-2-oxoethyl]-N-[[5-[4-bromo-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]cyclopropane-1-carboxamide.

What is the SMILES notation for 1-[2-(6-amino-3-pyridinyl)-2-oxoethyl]-N-[[5-[4-bromo-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]cyclopropane-1-carboxamide?

The canonical SMILES for 1-[2-(6-amino-3-pyridinyl)-2-oxoethyl]-N-[[5-[4-bromo-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]cyclopropane-1-carboxamide is Nc1ccc(C(=O)CC2(C(=O)NCc3ccc(Nc4ccc(Br)cc4C(F)(F)F)cn3)CC2)cn1.

What is the InChIKey of 1-[2-(6-amino-3-pyridinyl)-2-oxoethyl]-N-[[5-[4-bromo-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]cyclopropane-1-carboxamide?

The InChIKey is JLLHFMAXFKYCCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrF3N5O2/c25-15-2-5-19(18(9-15)24(26,27)28)33-17-4-3-16(30-13-17)12-32-22(35)23(7-8-23)10-20(34)14-1-6-21(29)31-11-14/h1-6,9,11,13,33H,7-8,10,12H2,(H2,29,31)(H,32,35).

What are the key properties of 1-[2-(6-amino-3-pyridinyl)-2-oxoethyl]-N-[[5-[4-bromo-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]cyclopropane-1-carboxamide?

1-[2-(6-amino-3-pyridinyl)-2-oxoethyl]-N-[[5-[4-bromo-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]cyclopropane-1-carboxamide has a molecular weight of 548.36 g/mol, XLogP of 5.25, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(6-amino-3-pyridinyl)-2-oxoethyl]-N-[[5-[4-bromo-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 158951192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).