5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluoro-N-(4,4,4-trifluoro-3-hydroxy-3-phenylbutyl)pyridine-3-carboxamide

C23H17F7N6O2 — CID 155252847

IUPAC5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluoro-N-(4,4,4-trifluoro-3-hydroxy-3-phenylbutyl)pyridine-3-carboxamide
SMILESNc1ncnn2c(-c3cnc(F)c(C(=O)NCCC(O)(c4ccccc4)C(F)(F)F)c3)cc(C(F)(F)F)c12
InChIInChI=1S/C23H17F7N6O2/c24-18-14(20(37)32-7-6-21(38,23(28,29)30)13-4-2-1-3-5-13)8-12(10-33-18)16-9-15(22(25,26)27)17-19(31)34-11-35-36(16)17/h1-5,8-11,38H,6-7H2,(H,32,37)(H2,31,34,35)
InChIKeyHAFHVDKUMUVOGI-UHFFFAOYSA-N
MW542.42 g/mol
LogP4.10
Rot. Bonds6

About 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluoro-N-(4,4,4-trifluoro-3-hydroxy-3-phenylbutyl)pyridine-3-carboxamide

5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluoro-N-(4,4,4-trifluoro-3-hydroxy-3-phenylbutyl)pyridine-3-carboxamide (PubChem CID 155252847) has the molecular formula C23H17F7N6O2 and a molecular weight of 542.42 g/mol. Its IUPAC name is 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluoro-N-(4,4,4-trifluoro-3-hydroxy-3-phenylbutyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluoro-N-(4,4,4-trifluoro-3-hydroxy-3-phenylbutyl)pyridine-3-carboxamide
PubChem CID155252847
Molecular FormulaC23H17F7N6O2
Molecular Weight542.42 g/mol
Exact Mass542.13
IUPAC Name5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluoro-N-(4,4,4-trifluoro-3-hydroxy-3-phenylbutyl)pyridine-3-carboxamide
SMILESNc1ncnn2c(-c3cnc(F)c(C(=O)NCCC(O)(c4ccccc4)C(F)(F)F)c3)cc(C(F)(F)F)c12
InChIInChI=1S/C23H17F7N6O2/c24-18-14(20(37)32-7-6-21(38,23(28,29)30)13-4-2-1-3-5-13)8-12(10-33-18)16-9-15(22(25,26)27)17-19(31)34-11-35-36(16)17/h1-5,8-11,38H,6-7H2,(H,32,37)(H2,31,34,35)
InChIKeyHAFHVDKUMUVOGI-UHFFFAOYSA-N
XLogP4.10
TPSA118.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.42
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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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]-2-fluoro-N-(4,4,4-trifluoro-3-hydroxy-3-phenylbutyl)pyridine-3-carboxamide?
The IUPAC name of 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluoro-N-(4,4,4-trifluoro-3-hydroxy-3-phenylbutyl)pyridine-3-carboxamide (CID 155252847) is 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluoro-N-(4,4,4-trifluoro-3-hydroxy-3-phenylbutyl)pyridine-3-carboxamide.
What is the SMILES notation for 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluoro-N-(4,4,4-trifluoro-3-hydroxy-3-phenylbutyl)pyridine-3-carboxamide?
The canonical SMILES for 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluoro-N-(4,4,4-trifluoro-3-hydroxy-3-phenylbutyl)pyridine-3-carboxamide is Nc1ncnn2c(-c3cnc(F)c(C(=O)NCCC(O)(c4ccccc4)C(F)(F)F)c3)cc(C(F)(F)F)c12.
What is the InChIKey of 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluoro-N-(4,4,4-trifluoro-3-hydroxy-3-phenylbutyl)pyridine-3-carboxamide?
The InChIKey is HAFHVDKUMUVOGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F7N6O2/c24-18-14(20(37)32-7-6-21(38,23(28,29)30)13-4-2-1-3-5-13)8-12(10-33-18)16-9-15(22(25,26)27)17-19(31)34-11-35-36(16)17/h1-5,8-11,38H,6-7H2,(H,32,37)(H2,31,34,35).
What are the key properties of 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluoro-N-(4,4,4-trifluoro-3-hydroxy-3-phenylbutyl)pyridine-3-carboxamide?
5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluoro-N-(4,4,4-trifluoro-3-hydroxy-3-phenylbutyl)pyridine-3-carboxamide has a molecular weight of 542.42 g/mol, XLogP of 4.10, 6 rotatable bonds, 3 hydrogen bond donors, and 7 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]-2-fluoro-N-(4,4,4-trifluoro-3-hydroxy-3-phenylbutyl)pyridine-3-carboxamide is sourced from PubChem (CID 155252847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).