N-[[5-[4-methyl-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]-1-[2-oxo-2-(2-pyrrolidin-1-ylpyrimidin-5-yl)ethyl]cyclopropane-1-carboxamide

C28H29F3N6O2 — CID 149017981

About N-[[5-[4-methyl-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]-1-[2-oxo-2-(2-pyrrolidin-1-ylpyrimidin-5-yl)ethyl]cyclopropane-1-carboxamide

N-[[5-[4-methyl-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]-1-[2-oxo-2-(2-pyrrolidin-1-ylpyrimidin-5-yl)ethyl]cyclopropane-1-carboxamide (PubChem CID 149017981) has the molecular formula C28H29F3N6O2 and a molecular weight of 538.57 g/mol. Its IUPAC name is N-[[5-[4-methyl-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]-1-[2-oxo-2-(2-pyrrolidin-1-ylpyrimidin-5-yl)ethyl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: N-[[5-[4-methyl-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]-1-[2-oxo-2-(2-pyrrolidin-1-ylpyrimidin-5-yl)ethyl]cyclopropane-1-carboxamide
• PubChem CID: 149017981
• Molecular Formula: C28H29F3N6O2
• Molecular Weight: 538.57 g/mol
• Exact Mass: 538.23
• IUPAC Name: N-[[5-[4-methyl-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]-1-[2-oxo-2-(2-pyrrolidin-1-ylpyrimidin-5-yl)ethyl]cyclopropane-1-carboxamide
• SMILES: Cc1ccc(Nc2ccc(CNC(=O)C3(CC(=O)c4cnc(N5CCCC5)nc4)CC3)nc2)c(C(F)(F)F)c1
• InChI: InChI=1S/C28H29F3N6O2/c1-18-4-7-23(22(12-18)28(29,30)31)36-21-6-5-20(32-17-21)16-33-25(39)27(8-9-27)13-24(38)19-14-34-26(35-15-19)37-10-2-3-11-37/h4-7,12,14-15,17,36H,2-3,8-11,13,16H2,1H3,(H,33,39)
• InChIKey: QCXLYPOMUBGSFV-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 100.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.57
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[5-[4-methyl-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]-1-[2-oxo-2-(2-pyrrolidin-1-ylpyrimidin-5-yl)ethyl]cyclopropane-1-carboxamide?

The IUPAC name of N-[[5-[4-methyl-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]-1-[2-oxo-2-(2-pyrrolidin-1-ylpyrimidin-5-yl)ethyl]cyclopropane-1-carboxamide (CID 149017981) is N-[[5-[4-methyl-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]-1-[2-oxo-2-(2-pyrrolidin-1-ylpyrimidin-5-yl)ethyl]cyclopropane-1-carboxamide.

What is the SMILES notation for N-[[5-[4-methyl-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]-1-[2-oxo-2-(2-pyrrolidin-1-ylpyrimidin-5-yl)ethyl]cyclopropane-1-carboxamide?

The canonical SMILES for N-[[5-[4-methyl-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]-1-[2-oxo-2-(2-pyrrolidin-1-ylpyrimidin-5-yl)ethyl]cyclopropane-1-carboxamide is Cc1ccc(Nc2ccc(CNC(=O)C3(CC(=O)c4cnc(N5CCCC5)nc4)CC3)nc2)c(C(F)(F)F)c1.

What is the InChIKey of N-[[5-[4-methyl-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]-1-[2-oxo-2-(2-pyrrolidin-1-ylpyrimidin-5-yl)ethyl]cyclopropane-1-carboxamide?

The InChIKey is QCXLYPOMUBGSFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N6O2/c1-18-4-7-23(22(12-18)28(29,30)31)36-21-6-5-20(32-17-21)16-33-25(39)27(8-9-27)13-24(38)19-14-34-26(35-15-19)37-10-2-3-11-37/h4-7,12,14-15,17,36H,2-3,8-11,13,16H2,1H3,(H,33,39).

What are the key properties of N-[[5-[4-methyl-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]-1-[2-oxo-2-(2-pyrrolidin-1-ylpyrimidin-5-yl)ethyl]cyclopropane-1-carboxamide?

N-[[5-[4-methyl-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]-1-[2-oxo-2-(2-pyrrolidin-1-ylpyrimidin-5-yl)ethyl]cyclopropane-1-carboxamide has a molecular weight of 538.57 g/mol, XLogP of 5.21, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[4-methyl-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]-1-[2-oxo-2-(2-pyrrolidin-1-ylpyrimidin-5-yl)ethyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 149017981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).