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

C52H48F8N12O6 — CID 161086914

IUPAC[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methyl-3-pyridinyl]-[3-[(4-fluorophenyl)-hydroxymethyl]-3-hydroxypiperidin-1-yl]methanone
SMILESCc1ncc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1C(=O)N1CCCC(O)(C(O)c2ccc(F)cc2)C1.Cc1ncc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1C(=O)N1CCCC(O)(C(O)c2ccc(F)cc2)C1
InChIInChI=1S/2C26H24F4N6O3/c2*1-14-18(24(38)35-8-2-7-25(39,12-35)22(37)15-3-5-17(27)6-4-15)9-16(11-32-14)20-10-19(26(28,29)30)21-23(31)33-13-34-36(20)21/h2*3-6,9-11,13,22,37,39H,2,7-8,12H2,1H3,(H2,31,33,34)
InChIKeyUGQJGWMNBNMYQU-UHFFFAOYSA-N
MW1089.02 g/mol
LogP7.08
Rot. Bonds8

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

[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methyl-3-pyridinyl]-[3-[(4-fluorophenyl)-hydroxymethyl]-3-hydroxypiperidin-1-yl]methanone (PubChem CID 161086914) has the molecular formula C52H48F8N12O6 and a molecular weight of 1089.02 g/mol. Its IUPAC name is [5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methyl-3-pyridinyl]-[3-[(4-fluorophenyl)-hydroxymethyl]-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-methyl-3-pyridinyl]-[3-[(4-fluorophenyl)-hydroxymethyl]-3-hydroxypiperidin-1-yl]methanone
PubChem CID161086914
Molecular FormulaC52H48F8N12O6
Molecular Weight1089.02 g/mol
Exact Mass1088.37
IUPAC Name[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methyl-3-pyridinyl]-[3-[(4-fluorophenyl)-hydroxymethyl]-3-hydroxypiperidin-1-yl]methanone
SMILESCc1ncc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1C(=O)N1CCCC(O)(C(O)c2ccc(F)cc2)C1.Cc1ncc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1C(=O)N1CCCC(O)(C(O)c2ccc(F)cc2)C1
InChIInChI=1S/2C26H24F4N6O3/c2*1-14-18(24(38)35-8-2-7-25(39,12-35)22(37)15-3-5-17(27)6-4-15)9-16(11-32-14)20-10-19(26(28,29)30)21-23(31)33-13-34-36(20)21/h2*3-6,9-11,13,22,37,39H,2,7-8,12H2,1H3,(H2,31,33,34)
InChIKeyUGQJGWMNBNMYQU-UHFFFAOYSA-N
XLogP7.08
TPSA259.74 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms78
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001089.02
LogP ≤ 57.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

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

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Related Compounds

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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-methyl-3-pyridinyl]-[3-[(4-fluorophenyl)-hydroxymethyl]-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-methyl-3-pyridinyl]-[3-[(4-fluorophenyl)-hydroxymethyl]-3-hydroxypiperidin-1-yl]methanone (CID 161086914) is [5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methyl-3-pyridinyl]-[3-[(4-fluorophenyl)-hydroxymethyl]-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-methyl-3-pyridinyl]-[3-[(4-fluorophenyl)-hydroxymethyl]-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-methyl-3-pyridinyl]-[3-[(4-fluorophenyl)-hydroxymethyl]-3-hydroxypiperidin-1-yl]methanone is Cc1ncc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1C(=O)N1CCCC(O)(C(O)c2ccc(F)cc2)C1.Cc1ncc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1C(=O)N1CCCC(O)(C(O)c2ccc(F)cc2)C1.
What is the InChIKey of [5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methyl-3-pyridinyl]-[3-[(4-fluorophenyl)-hydroxymethyl]-3-hydroxypiperidin-1-yl]methanone?
The InChIKey is UGQJGWMNBNMYQU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H24F4N6O3/c2*1-14-18(24(38)35-8-2-7-25(39,12-35)22(37)15-3-5-17(27)6-4-15)9-16(11-32-14)20-10-19(26(28,29)30)21-23(31)33-13-34-36(20)21/h2*3-6,9-11,13,22,37,39H,2,7-8,12H2,1H3,(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-methyl-3-pyridinyl]-[3-[(4-fluorophenyl)-hydroxymethyl]-3-hydroxypiperidin-1-yl]methanone?
[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methyl-3-pyridinyl]-[3-[(4-fluorophenyl)-hydroxymethyl]-3-hydroxypiperidin-1-yl]methanone has a molecular weight of 1089.02 g/mol, XLogP of 7.08, 8 rotatable bonds, 6 hydrogen bond donors, and 16 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-methyl-3-pyridinyl]-[3-[(4-fluorophenyl)-hydroxymethyl]-3-hydroxypiperidin-1-yl]methanone is sourced from PubChem (CID 161086914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).