5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[3-(4-fluorophenyl)-2,3-dihydroxy-2-methylpropyl]-2-methoxypyridine-3-carboxamide

C24H22F4N6O4 — CID 139349261

IUPAC5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[3-(4-fluorophenyl)-2,3-dihydroxy-2-methylpropyl]-2-methoxypyridine-3-carboxamide
SMILESCOc1ncc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1C(=O)NCC(C)(O)C(O)c1ccc(F)cc1
InChIInChI=1S/C24H22F4N6O4/c1-23(37,19(35)12-3-5-14(25)6-4-12)10-31-21(36)15-7-13(9-30-22(15)38-2)17-8-16(24(26,27)28)18-20(29)32-11-33-34(17)18/h3-9,11,19,35,37H,10H2,1-2H3,(H,31,36)(H2,29,32,33)
InChIKeyVGODCYYIVSDHDO-UHFFFAOYSA-N
MW534.47 g/mol
LogP2.75
Rot. Bonds7

About 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[3-(4-fluorophenyl)-2,3-dihydroxy-2-methylpropyl]-2-methoxypyridine-3-carboxamide

5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[3-(4-fluorophenyl)-2,3-dihydroxy-2-methylpropyl]-2-methoxypyridine-3-carboxamide (PubChem CID 139349261) has the molecular formula C24H22F4N6O4 and a molecular weight of 534.47 g/mol. Its IUPAC name is 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[3-(4-fluorophenyl)-2,3-dihydroxy-2-methylpropyl]-2-methoxypyridine-3-carboxamide.

Molecular Properties

Compound Name5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[3-(4-fluorophenyl)-2,3-dihydroxy-2-methylpropyl]-2-methoxypyridine-3-carboxamide
PubChem CID139349261
Molecular FormulaC24H22F4N6O4
Molecular Weight534.47 g/mol
Exact Mass534.16
IUPAC Name5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[3-(4-fluorophenyl)-2,3-dihydroxy-2-methylpropyl]-2-methoxypyridine-3-carboxamide
SMILESCOc1ncc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1C(=O)NCC(C)(O)C(O)c1ccc(F)cc1
InChIInChI=1S/C24H22F4N6O4/c1-23(37,19(35)12-3-5-14(25)6-4-12)10-31-21(36)15-7-13(9-30-22(15)38-2)17-8-16(24(26,27)28)18-20(29)32-11-33-34(17)18/h3-9,11,19,35,37H,10H2,1-2H3,(H,31,36)(H2,29,32,33)
InChIKeyVGODCYYIVSDHDO-UHFFFAOYSA-N
XLogP2.75
TPSA147.89 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.47
LogP ≤ 52.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[3-(4-fluorophenyl)-2,3-dihydroxy-2-methylpropyl]-2-methoxypyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[3-(4-fluorophenyl)-2,3-dihydroxy-2-methylpropyl]-2-methoxypyridine-3-carboxamide?
The IUPAC name of 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[3-(4-fluorophenyl)-2,3-dihydroxy-2-methylpropyl]-2-methoxypyridine-3-carboxamide (CID 139349261) is 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[3-(4-fluorophenyl)-2,3-dihydroxy-2-methylpropyl]-2-methoxypyridine-3-carboxamide.
What is the SMILES notation for 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[3-(4-fluorophenyl)-2,3-dihydroxy-2-methylpropyl]-2-methoxypyridine-3-carboxamide?
The canonical SMILES for 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[3-(4-fluorophenyl)-2,3-dihydroxy-2-methylpropyl]-2-methoxypyridine-3-carboxamide is COc1ncc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1C(=O)NCC(C)(O)C(O)c1ccc(F)cc1.
What is the InChIKey of 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[3-(4-fluorophenyl)-2,3-dihydroxy-2-methylpropyl]-2-methoxypyridine-3-carboxamide?
The InChIKey is VGODCYYIVSDHDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F4N6O4/c1-23(37,19(35)12-3-5-14(25)6-4-12)10-31-21(36)15-7-13(9-30-22(15)38-2)17-8-16(24(26,27)28)18-20(29)32-11-33-34(17)18/h3-9,11,19,35,37H,10H2,1-2H3,(H,31,36)(H2,29,32,33).
What are the key properties of 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[3-(4-fluorophenyl)-2,3-dihydroxy-2-methylpropyl]-2-methoxypyridine-3-carboxamide?
5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[3-(4-fluorophenyl)-2,3-dihydroxy-2-methylpropyl]-2-methoxypyridine-3-carboxamide has a molecular weight of 534.47 g/mol, XLogP of 2.75, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[3-(4-fluorophenyl)-2,3-dihydroxy-2-methylpropyl]-2-methoxypyridine-3-carboxamide is sourced from PubChem (CID 139349261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).