N-[3-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-6-yl]-4-(trifluoromethyl)benzamide

C24H26F3N5O4 — CID 169489986

About N-[3-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-6-yl]-4-(trifluoromethyl)benzamide

N-[3-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-6-yl]-4-(trifluoromethyl)benzamide (PubChem CID 169489986) has the molecular formula C24H26F3N5O4 and a molecular weight of 505.50 g/mol. Its IUPAC name is N-[3-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-6-yl]-4-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[3-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-6-yl]-4-(trifluoromethyl)benzamide
• PubChem CID: 169489986
• Molecular Formula: C24H26F3N5O4
• Molecular Weight: 505.50 g/mol
• Exact Mass: 505.19
• IUPAC Name: N-[3-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-6-yl]-4-(trifluoromethyl)benzamide
• SMILES: O=C(Nc1cc2n(c1)NCN(CC1(O)CCN(C(=O)C3CC3)CC1)C2=O)c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C24H26F3N5O4/c25-24(26,27)17-5-3-15(4-6-17)20(33)29-18-11-19-22(35)31(14-28-32(19)12-18)13-23(36)7-9-30(10-8-23)21(34)16-1-2-16/h3-6,11-12,16,28,36H,1-2,7-10,13-14H2,(H,29,33)
• InChIKey: QAWHKRVIUWCKAY-UHFFFAOYSA-N
• XLogP: 2.48
• TPSA: 106.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.50
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-6-yl]-4-(trifluoromethyl)benzamide?

The IUPAC name of N-[3-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-6-yl]-4-(trifluoromethyl)benzamide (CID 169489986) is N-[3-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-6-yl]-4-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[3-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-6-yl]-4-(trifluoromethyl)benzamide?

The canonical SMILES for N-[3-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-6-yl]-4-(trifluoromethyl)benzamide is O=C(Nc1cc2n(c1)NCN(CC1(O)CCN(C(=O)C3CC3)CC1)C2=O)c1ccc(C(F)(F)F)cc1.

What is the InChIKey of N-[3-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-6-yl]-4-(trifluoromethyl)benzamide?

The InChIKey is QAWHKRVIUWCKAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N5O4/c25-24(26,27)17-5-3-15(4-6-17)20(33)29-18-11-19-22(35)31(14-28-32(19)12-18)13-23(36)7-9-30(10-8-23)21(34)16-1-2-16/h3-6,11-12,16,28,36H,1-2,7-10,13-14H2,(H,29,33).

What are the key properties of N-[3-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-6-yl]-4-(trifluoromethyl)benzamide?

N-[3-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-6-yl]-4-(trifluoromethyl)benzamide has a molecular weight of 505.50 g/mol, XLogP of 2.48, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-6-yl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 169489986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).