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

C25H24F4N6O3 — CID 139348757

IUPAC5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[3-(4-fluorophenyl)-2-hydroxy-3-methoxy-2-methylpropyl]-2-methylpyridine-3-carboxamide
SMILESCOC(c1ccc(F)cc1)C(C)(O)CNC(=O)c1cc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cnc1C
InChIInChI=1S/C25H24F4N6O3/c1-13-17(23(36)32-11-24(2,37)21(38-3)14-4-6-16(26)7-5-14)8-15(10-31-13)19-9-18(25(27,28)29)20-22(30)33-12-34-35(19)20/h4-10,12,21,37H,11H2,1-3H3,(H,32,36)(H2,30,33,34)
InChIKeyDLDFWRNPEKOWLX-UHFFFAOYSA-N
MW532.50 g/mol
LogP3.71
Rot. Bonds7

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

5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[3-(4-fluorophenyl)-2-hydroxy-3-methoxy-2-methylpropyl]-2-methylpyridine-3-carboxamide (PubChem CID 139348757) has the molecular formula C25H24F4N6O3 and a molecular weight of 532.50 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-hydroxy-3-methoxy-2-methylpropyl]-2-methylpyridine-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-hydroxy-3-methoxy-2-methylpropyl]-2-methylpyridine-3-carboxamide
PubChem CID139348757
Molecular FormulaC25H24F4N6O3
Molecular Weight532.50 g/mol
Exact Mass532.18
IUPAC Name5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[3-(4-fluorophenyl)-2-hydroxy-3-methoxy-2-methylpropyl]-2-methylpyridine-3-carboxamide
SMILESCOC(c1ccc(F)cc1)C(C)(O)CNC(=O)c1cc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cnc1C
InChIInChI=1S/C25H24F4N6O3/c1-13-17(23(36)32-11-24(2,37)21(38-3)14-4-6-16(26)7-5-14)8-15(10-31-13)19-9-18(25(27,28)29)20-22(30)33-12-34-35(19)20/h4-10,12,21,37H,11H2,1-3H3,(H,32,36)(H2,30,33,34)
InChIKeyDLDFWRNPEKOWLX-UHFFFAOYSA-N
XLogP3.71
TPSA127.66 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.50
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[3-(4-fluorophenyl)-2-hydroxy-3-methoxy-2-methylpropyl]-2-methylpyridine-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-hydroxy-3-methoxy-2-methylpropyl]-2-methylpyridine-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-hydroxy-3-methoxy-2-methylpropyl]-2-methylpyridine-3-carboxamide (CID 139348757) is 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[3-(4-fluorophenyl)-2-hydroxy-3-methoxy-2-methylpropyl]-2-methylpyridine-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-hydroxy-3-methoxy-2-methylpropyl]-2-methylpyridine-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-hydroxy-3-methoxy-2-methylpropyl]-2-methylpyridine-3-carboxamide is COC(c1ccc(F)cc1)C(C)(O)CNC(=O)c1cc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cnc1C.
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-hydroxy-3-methoxy-2-methylpropyl]-2-methylpyridine-3-carboxamide?
The InChIKey is DLDFWRNPEKOWLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F4N6O3/c1-13-17(23(36)32-11-24(2,37)21(38-3)14-4-6-16(26)7-5-14)8-15(10-31-13)19-9-18(25(27,28)29)20-22(30)33-12-34-35(19)20/h4-10,12,21,37H,11H2,1-3H3,(H,32,36)(H2,30,33,34).
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-hydroxy-3-methoxy-2-methylpropyl]-2-methylpyridine-3-carboxamide?
5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[3-(4-fluorophenyl)-2-hydroxy-3-methoxy-2-methylpropyl]-2-methylpyridine-3-carboxamide has a molecular weight of 532.50 g/mol, XLogP of 3.71, 7 rotatable bonds, 3 hydrogen bond donors, and 8 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-hydroxy-3-methoxy-2-methylpropyl]-2-methylpyridine-3-carboxamide is sourced from PubChem (CID 139348757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).