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

C22H17F5N6O2 — CID 155252484

IUPAC5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluoro-N-[3-(4-fluorophenyl)-3-hydroxypropyl]pyridine-3-carboxamide
SMILESNc1ncnn2c(-c3cnc(F)c(C(=O)NCCC(O)c4ccc(F)cc4)c3)cc(C(F)(F)F)c12
InChIInChI=1S/C22H17F5N6O2/c23-13-3-1-11(2-4-13)17(34)5-6-29-21(35)14-7-12(9-30-19(14)24)16-8-15(22(25,26)27)18-20(28)31-10-32-33(16)18/h1-4,7-10,17,34H,5-6H2,(H,29,35)(H2,28,31,32)
InChIKeyVBSVBAXCRVHFEE-UHFFFAOYSA-N
MW492.41 g/mol
LogP3.52
Rot. Bonds6

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

5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluoro-N-[3-(4-fluorophenyl)-3-hydroxypropyl]pyridine-3-carboxamide (PubChem CID 155252484) has the molecular formula C22H17F5N6O2 and a molecular weight of 492.41 g/mol. Its IUPAC name is 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluoro-N-[3-(4-fluorophenyl)-3-hydroxypropyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluoro-N-[3-(4-fluorophenyl)-3-hydroxypropyl]pyridine-3-carboxamide
PubChem CID155252484
Molecular FormulaC22H17F5N6O2
Molecular Weight492.41 g/mol
Exact Mass492.13
IUPAC Name5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluoro-N-[3-(4-fluorophenyl)-3-hydroxypropyl]pyridine-3-carboxamide
SMILESNc1ncnn2c(-c3cnc(F)c(C(=O)NCCC(O)c4ccc(F)cc4)c3)cc(C(F)(F)F)c12
InChIInChI=1S/C22H17F5N6O2/c23-13-3-1-11(2-4-13)17(34)5-6-29-21(35)14-7-12(9-30-19(14)24)16-8-15(22(25,26)27)18-20(28)31-10-32-33(16)18/h1-4,7-10,17,34H,5-6H2,(H,29,35)(H2,28,31,32)
InChIKeyVBSVBAXCRVHFEE-UHFFFAOYSA-N
XLogP3.52
TPSA118.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.41
LogP ≤ 53.52
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-[3-(4-fluorophenyl)-3-hydroxypropyl]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-[3-(4-fluorophenyl)-3-hydroxypropyl]pyridine-3-carboxamide (CID 155252484) is 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluoro-N-[3-(4-fluorophenyl)-3-hydroxypropyl]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-[3-(4-fluorophenyl)-3-hydroxypropyl]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-[3-(4-fluorophenyl)-3-hydroxypropyl]pyridine-3-carboxamide is Nc1ncnn2c(-c3cnc(F)c(C(=O)NCCC(O)c4ccc(F)cc4)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-[3-(4-fluorophenyl)-3-hydroxypropyl]pyridine-3-carboxamide?
The InChIKey is VBSVBAXCRVHFEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F5N6O2/c23-13-3-1-11(2-4-13)17(34)5-6-29-21(35)14-7-12(9-30-19(14)24)16-8-15(22(25,26)27)18-20(28)31-10-32-33(16)18/h1-4,7-10,17,34H,5-6H2,(H,29,35)(H2,28,31,32).
What are the key properties of 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluoro-N-[3-(4-fluorophenyl)-3-hydroxypropyl]pyridine-3-carboxamide?
5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluoro-N-[3-(4-fluorophenyl)-3-hydroxypropyl]pyridine-3-carboxamide has a molecular weight of 492.41 g/mol, XLogP of 3.52, 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-[3-(4-fluorophenyl)-3-hydroxypropyl]pyridine-3-carboxamide is sourced from PubChem (CID 155252484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).