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

C29H29F3N4O2 — CID 159568820

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

1-[2-[6-(cyclopropylmethyl)-3-pyridinyl]-2-oxoethyl]-N-[[5-[4-methyl-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]cyclopropane-1-carboxamide (PubChem CID 159568820) has the molecular formula C29H29F3N4O2 and a molecular weight of 522.57 g/mol. Its IUPAC name is 1-[2-[6-(cyclopropylmethyl)-3-pyridinyl]-2-oxoethyl]-N-[[5-[4-methyl-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[6-(cyclopropylmethyl)-3-pyridinyl]-2-oxoethyl]-N-[[5-[4-methyl-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]cyclopropane-1-carboxamide
• PubChem CID: 159568820
• Molecular Formula: C29H29F3N4O2
• Molecular Weight: 522.57 g/mol
• Exact Mass: 522.22
• IUPAC Name: 1-[2-[6-(cyclopropylmethyl)-3-pyridinyl]-2-oxoethyl]-N-[[5-[4-methyl-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]cyclopropane-1-carboxamide
• SMILES: Cc1ccc(Nc2ccc(CNC(=O)C3(CC(=O)c4ccc(CC5CC5)nc4)CC3)nc2)c(C(F)(F)F)c1
• InChI: InChI=1S/C29H29F3N4O2/c1-18-2-9-25(24(12-18)29(30,31)32)36-23-8-7-22(34-17-23)16-35-27(38)28(10-11-28)14-26(37)20-5-6-21(33-15-20)13-19-3-4-19/h2,5-9,12,15,17,19,36H,3-4,10-11,13-14,16H2,1H3,(H,35,38)
• InChIKey: MHOAGHLQCSLSRB-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 83.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.57
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[2-[6-(cyclopropylmethyl)-3-pyridinyl]-2-oxoethyl]-N-[[5-[4-methyl-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]cyclopropane-1-carboxamide (CID 159568820) is 1-[2-[6-(cyclopropylmethyl)-3-pyridinyl]-2-oxoethyl]-N-[[5-[4-methyl-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]cyclopropane-1-carboxamide.

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

The canonical SMILES for 1-[2-[6-(cyclopropylmethyl)-3-pyridinyl]-2-oxoethyl]-N-[[5-[4-methyl-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]cyclopropane-1-carboxamide is Cc1ccc(Nc2ccc(CNC(=O)C3(CC(=O)c4ccc(CC5CC5)nc4)CC3)nc2)c(C(F)(F)F)c1.

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

The InChIKey is MHOAGHLQCSLSRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N4O2/c1-18-2-9-25(24(12-18)29(30,31)32)36-23-8-7-22(34-17-23)16-35-27(38)28(10-11-28)14-26(37)20-5-6-21(33-15-20)13-19-3-4-19/h2,5-9,12,15,17,19,36H,3-4,10-11,13-14,16H2,1H3,(H,35,38).

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

1-[2-[6-(cyclopropylmethyl)-3-pyridinyl]-2-oxoethyl]-N-[[5-[4-methyl-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]cyclopropane-1-carboxamide has a molecular weight of 522.57 g/mol, XLogP of 6.17, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[6-(cyclopropylmethyl)-3-pyridinyl]-2-oxoethyl]-N-[[5-[4-methyl-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 159568820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).