(3R)-3-[4-amino-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[5,1-f][1,2,4]triazin-7-yl]-N-ethylpiperidine-1-carboxamide

C26H26F3N9O2 — CID 90323713

About (3R)-3-[4-amino-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[5,1-f][1,2,4]triazin-7-yl]-N-ethylpiperidine-1-carboxamide

(3R)-3-[4-amino-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[5,1-f][1,2,4]triazin-7-yl]-N-ethylpiperidine-1-carboxamide (PubChem CID 90323713) has the molecular formula C26H26F3N9O2 and a molecular weight of 553.55 g/mol. Its IUPAC name is (3R)-3-[4-amino-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[5,1-f][1,2,4]triazin-7-yl]-N-ethylpiperidine-1-carboxamide.

Molecular Properties

• Compound Name: (3R)-3-[4-amino-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[5,1-f][1,2,4]triazin-7-yl]-N-ethylpiperidine-1-carboxamide
• PubChem CID: 90323713
• Molecular Formula: C26H26F3N9O2
• Molecular Weight: 553.55 g/mol
• Exact Mass: 553.22
• IUPAC Name: (3R)-3-[4-amino-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[5,1-f][1,2,4]triazin-7-yl]-N-ethylpiperidine-1-carboxamide
• SMILES: CCNC(=O)N1CCC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)ncnn23)C1
• InChI: InChI=1S/C26H26F3N9O2/c1-2-31-25(40)37-11-3-4-17(13-37)23-36-20(21-22(30)33-14-34-38(21)23)15-5-7-16(8-6-15)24(39)35-19-12-18(9-10-32-19)26(27,28)29/h5-10,12,14,17H,2-4,11,13H2,1H3,(H,31,40)(H2,30,33,34)(H,32,35,39)/t17-/m1/s1
• InChIKey: BKAFFDQKRWFTCY-QGZVFWFLSA-N
• XLogP: 3.95
• TPSA: 143.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.55
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-amino-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[5,1-f][1,2,4]triazin-7-yl]-N-ethylpiperidine-1-carboxamide?

The IUPAC name of (3R)-3-[4-amino-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[5,1-f][1,2,4]triazin-7-yl]-N-ethylpiperidine-1-carboxamide (CID 90323713) is (3R)-3-[4-amino-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[5,1-f][1,2,4]triazin-7-yl]-N-ethylpiperidine-1-carboxamide.

What is the SMILES notation for (3R)-3-[4-amino-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[5,1-f][1,2,4]triazin-7-yl]-N-ethylpiperidine-1-carboxamide?

The canonical SMILES for (3R)-3-[4-amino-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[5,1-f][1,2,4]triazin-7-yl]-N-ethylpiperidine-1-carboxamide is CCNC(=O)N1CCC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)ncnn23)C1.

What is the InChIKey of (3R)-3-[4-amino-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[5,1-f][1,2,4]triazin-7-yl]-N-ethylpiperidine-1-carboxamide?

The InChIKey is BKAFFDQKRWFTCY-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H26F3N9O2/c1-2-31-25(40)37-11-3-4-17(13-37)23-36-20(21-22(30)33-14-34-38(21)23)15-5-7-16(8-6-15)24(39)35-19-12-18(9-10-32-19)26(27,28)29/h5-10,12,14,17H,2-4,11,13H2,1H3,(H,31,40)(H2,30,33,34)(H,32,35,39)/t17-/m1/s1.

What are the key properties of (3R)-3-[4-amino-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[5,1-f][1,2,4]triazin-7-yl]-N-ethylpiperidine-1-carboxamide?

(3R)-3-[4-amino-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[5,1-f][1,2,4]triazin-7-yl]-N-ethylpiperidine-1-carboxamide has a molecular weight of 553.55 g/mol, XLogP of 3.95, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[4-amino-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[5,1-f][1,2,4]triazin-7-yl]-N-ethylpiperidine-1-carboxamide is sourced from PubChem (CID 90323713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).