1-[2-[2-(ethylamino)pyrimidin-5-yl]-2-oxoethyl]-N-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]cyclopropane-1-carboxamide

C25H24F4N6O2 — CID 162213924

About 1-[2-[2-(ethylamino)pyrimidin-5-yl]-2-oxoethyl]-N-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]cyclopropane-1-carboxamide

1-[2-[2-(ethylamino)pyrimidin-5-yl]-2-oxoethyl]-N-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]cyclopropane-1-carboxamide (PubChem CID 162213924) has the molecular formula C25H24F4N6O2 and a molecular weight of 516.50 g/mol. Its IUPAC name is 1-[2-[2-(ethylamino)pyrimidin-5-yl]-2-oxoethyl]-N-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[2-(ethylamino)pyrimidin-5-yl]-2-oxoethyl]-N-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]cyclopropane-1-carboxamide
• PubChem CID: 162213924
• Molecular Formula: C25H24F4N6O2
• Molecular Weight: 516.50 g/mol
• Exact Mass: 516.19
• IUPAC Name: 1-[2-[2-(ethylamino)pyrimidin-5-yl]-2-oxoethyl]-N-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]cyclopropane-1-carboxamide
• SMILES: CCNc1ncc(C(=O)CC2(C(=O)NCc3ccc(Nc4ccc(F)cc4C(F)(F)F)cn3)CC2)cn1
• InChI: InChI=1S/C25H24F4N6O2/c1-2-30-23-33-11-15(12-34-23)21(36)10-24(7-8-24)22(37)32-13-17-4-5-18(14-31-17)35-20-6-3-16(26)9-19(20)25(27,28)29/h3-6,9,11-12,14,35H,2,7-8,10,13H2,1H3,(H,32,37)(H,30,33,34)
• InChIKey: ZTFJKBMDSKFCGM-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 108.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.50
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(ethylamino)pyrimidin-5-yl]-2-oxoethyl]-N-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]cyclopropane-1-carboxamide?

The IUPAC name of 1-[2-[2-(ethylamino)pyrimidin-5-yl]-2-oxoethyl]-N-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]cyclopropane-1-carboxamide (CID 162213924) is 1-[2-[2-(ethylamino)pyrimidin-5-yl]-2-oxoethyl]-N-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]cyclopropane-1-carboxamide.

What is the SMILES notation for 1-[2-[2-(ethylamino)pyrimidin-5-yl]-2-oxoethyl]-N-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]cyclopropane-1-carboxamide?

The canonical SMILES for 1-[2-[2-(ethylamino)pyrimidin-5-yl]-2-oxoethyl]-N-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]cyclopropane-1-carboxamide is CCNc1ncc(C(=O)CC2(C(=O)NCc3ccc(Nc4ccc(F)cc4C(F)(F)F)cn3)CC2)cn1.

What is the InChIKey of 1-[2-[2-(ethylamino)pyrimidin-5-yl]-2-oxoethyl]-N-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]cyclopropane-1-carboxamide?

The InChIKey is ZTFJKBMDSKFCGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F4N6O2/c1-2-30-23-33-11-15(12-34-23)21(36)10-24(7-8-24)22(37)32-13-17-4-5-18(14-31-17)35-20-6-3-16(26)9-19(20)25(27,28)29/h3-6,9,11-12,14,35H,2,7-8,10,13H2,1H3,(H,32,37)(H,30,33,34).

What are the key properties of 1-[2-[2-(ethylamino)pyrimidin-5-yl]-2-oxoethyl]-N-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]cyclopropane-1-carboxamide?

1-[2-[2-(ethylamino)pyrimidin-5-yl]-2-oxoethyl]-N-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]cyclopropane-1-carboxamide has a molecular weight of 516.50 g/mol, XLogP of 4.87, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-(ethylamino)pyrimidin-5-yl]-2-oxoethyl]-N-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 162213924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).