[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxy-3-pyridinyl]-[3-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-1-yl]methanone

C26H24F4N6O3 — CID 139348859

IUPAC[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxy-3-pyridinyl]-[3-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-1-yl]methanone
SMILESCOc1ncc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1C(=O)N1CCCC(O)(Cc2ccc(F)cc2)C1
InChIInChI=1S/C26H24F4N6O3/c1-39-23-18(24(37)35-8-2-7-25(38,13-35)11-15-3-5-17(27)6-4-15)9-16(12-32-23)20-10-19(26(28,29)30)21-22(31)33-14-34-36(20)21/h3-6,9-10,12,14,38H,2,7-8,11,13H2,1H3,(H2,31,33,34)
InChIKeyGVNRUFPBGSTCDC-UHFFFAOYSA-N
MW544.51 g/mol
LogP3.75
Rot. Bonds5

About [5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxy-3-pyridinyl]-[3-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-1-yl]methanone

[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxy-3-pyridinyl]-[3-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-1-yl]methanone (PubChem CID 139348859) has the molecular formula C26H24F4N6O3 and a molecular weight of 544.51 g/mol. Its IUPAC name is [5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxy-3-pyridinyl]-[3-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-1-yl]methanone.

Molecular Properties

Compound Name[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxy-3-pyridinyl]-[3-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-1-yl]methanone
PubChem CID139348859
Molecular FormulaC26H24F4N6O3
Molecular Weight544.51 g/mol
Exact Mass544.18
IUPAC Name[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxy-3-pyridinyl]-[3-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-1-yl]methanone
SMILESCOc1ncc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1C(=O)N1CCCC(O)(Cc2ccc(F)cc2)C1
InChIInChI=1S/C26H24F4N6O3/c1-39-23-18(24(37)35-8-2-7-25(38,13-35)11-15-3-5-17(27)6-4-15)9-16(12-32-23)20-10-19(26(28,29)30)21-22(31)33-14-34-36(20)21/h3-6,9-10,12,14,38H,2,7-8,11,13H2,1H3,(H2,31,33,34)
InChIKeyGVNRUFPBGSTCDC-UHFFFAOYSA-N
XLogP3.75
TPSA118.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.51
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxy-3-pyridinyl]-[3-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-1-yl]methanone 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]-2-methoxy-3-pyridinyl]-[3-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-1-yl]methanone?
The IUPAC name of [5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxy-3-pyridinyl]-[3-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-1-yl]methanone (CID 139348859) is [5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxy-3-pyridinyl]-[3-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-1-yl]methanone.
What is the SMILES notation for [5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxy-3-pyridinyl]-[3-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-1-yl]methanone?
The canonical SMILES for [5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxy-3-pyridinyl]-[3-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-1-yl]methanone is COc1ncc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1C(=O)N1CCCC(O)(Cc2ccc(F)cc2)C1.
What is the InChIKey of [5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxy-3-pyridinyl]-[3-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-1-yl]methanone?
The InChIKey is GVNRUFPBGSTCDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F4N6O3/c1-39-23-18(24(37)35-8-2-7-25(38,13-35)11-15-3-5-17(27)6-4-15)9-16(12-32-23)20-10-19(26(28,29)30)21-22(31)33-14-34-36(20)21/h3-6,9-10,12,14,38H,2,7-8,11,13H2,1H3,(H2,31,33,34).
What are the key properties of [5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxy-3-pyridinyl]-[3-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-1-yl]methanone?
[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxy-3-pyridinyl]-[3-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-1-yl]methanone has a molecular weight of 544.51 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 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]-2-methoxy-3-pyridinyl]-[3-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-1-yl]methanone is sourced from PubChem (CID 139348859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).