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

C19H19F3N6O — CID 130362902

IUPAC1-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-phenylpiperidine-3-carboxamide
SMILESNc1ncnn2c(N3CCCC(C(=O)Nc4ccccc4)C3)cc(C(F)(F)F)c12
InChIInChI=1S/C19H19F3N6O/c20-19(21,22)14-9-15(28-16(14)17(23)24-11-25-28)27-8-4-5-12(10-27)18(29)26-13-6-2-1-3-7-13/h1-3,6-7,9,11-12H,4-5,8,10H2,(H,26,29)(H2,23,24,25)
InChIKeyFMDSZDJZBQFYPX-UHFFFAOYSA-N
MW404.40 g/mol
LogP3.19
Rot. Bonds3

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

1-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-phenylpiperidine-3-carboxamide (PubChem CID 130362902) has the molecular formula C19H19F3N6O and a molecular weight of 404.40 g/mol. Its IUPAC name is 1-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-phenylpiperidine-3-carboxamide.

Molecular Properties

Compound Name1-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-phenylpiperidine-3-carboxamide
PubChem CID130362902
Molecular FormulaC19H19F3N6O
Molecular Weight404.40 g/mol
Exact Mass404.16
IUPAC Name1-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-phenylpiperidine-3-carboxamide
SMILESNc1ncnn2c(N3CCCC(C(=O)Nc4ccccc4)C3)cc(C(F)(F)F)c12
InChIInChI=1S/C19H19F3N6O/c20-19(21,22)14-9-15(28-16(14)17(23)24-11-25-28)27-8-4-5-12(10-27)18(29)26-13-6-2-1-3-7-13/h1-3,6-7,9,11-12H,4-5,8,10H2,(H,26,29)(H2,23,24,25)
InChIKeyFMDSZDJZBQFYPX-UHFFFAOYSA-N
XLogP3.19
TPSA88.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.40
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-phenylpiperidine-3-carboxamide?
The IUPAC name of 1-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-phenylpiperidine-3-carboxamide (CID 130362902) is 1-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-phenylpiperidine-3-carboxamide.
What is the SMILES notation for 1-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-phenylpiperidine-3-carboxamide?
The canonical SMILES for 1-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-phenylpiperidine-3-carboxamide is Nc1ncnn2c(N3CCCC(C(=O)Nc4ccccc4)C3)cc(C(F)(F)F)c12.
What is the InChIKey of 1-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-phenylpiperidine-3-carboxamide?
The InChIKey is FMDSZDJZBQFYPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N6O/c20-19(21,22)14-9-15(28-16(14)17(23)24-11-25-28)27-8-4-5-12(10-27)18(29)26-13-6-2-1-3-7-13/h1-3,6-7,9,11-12H,4-5,8,10H2,(H,26,29)(H2,23,24,25).
What are the key properties of 1-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-phenylpiperidine-3-carboxamide?
1-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-phenylpiperidine-3-carboxamide has a molecular weight of 404.40 g/mol, XLogP of 3.19, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-phenylpiperidine-3-carboxamide is sourced from PubChem (CID 130362902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).