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

C26H24F4N6O2 — CID 139349096

IUPAC[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methyl-3-pyridinyl]-[3-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]methanone
SMILESCc1ncc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1C(=O)N1CCCC(C(O)c2ccc(F)cc2)C1
InChIInChI=1S/C26H24F4N6O2/c1-14-19(25(38)35-8-2-3-16(12-35)23(37)15-4-6-18(27)7-5-15)9-17(11-32-14)21-10-20(26(28,29)30)22-24(31)33-13-34-36(21)22/h4-7,9-11,13,16,23,37H,2-3,8,12H2,1H3,(H2,31,33,34)
InChIKeyKDASZLKIAACGTJ-UHFFFAOYSA-N
MW528.51 g/mol
LogP4.43
Rot. Bonds4

About [5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methyl-3-pyridinyl]-[3-[(4-fluorophenyl)-hydroxymethyl]piperidin-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]piperidin-1-yl]methanone (PubChem CID 139349096) has the molecular formula C26H24F4N6O2 and a molecular weight of 528.51 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]piperidin-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]piperidin-1-yl]methanone
PubChem CID139349096
Molecular FormulaC26H24F4N6O2
Molecular Weight528.51 g/mol
Exact Mass528.19
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]piperidin-1-yl]methanone
SMILESCc1ncc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1C(=O)N1CCCC(C(O)c2ccc(F)cc2)C1
InChIInChI=1S/C26H24F4N6O2/c1-14-19(25(38)35-8-2-3-16(12-35)23(37)15-4-6-18(27)7-5-15)9-17(11-32-14)21-10-20(26(28,29)30)22-24(31)33-13-34-36(21)22/h4-7,9-11,13,16,23,37H,2-3,8,12H2,1H3,(H2,31,33,34)
InChIKeyKDASZLKIAACGTJ-UHFFFAOYSA-N
XLogP4.43
TPSA109.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.51
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

US9862707, Example 33
CID 118393878
4-Amino-N-(trans-4-hydroxycyclohexyl)-7-(2-fluoro-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide
CID 68230695
N-(2-dimethylamino-ethyl)-3-[6-[3-(hydroxymethyl) phenyl]imidazo [1,2-b]pyridazin-3-yl]benzamide
CID 117769500
4-(1,2-dihydroxyethyl)-N-[6-methyl-5-(8-morpholin-4-ylimidazo[1,2-b]pyridazin-6-yl)pyridin-3-yl]-3-(trifluoromethyl)benzamide
CID 90463402
4-amino-N-(4-hydroxycyclohexyl)-7-pyridin-4-ylpyrrolo[2,1-f][1,2,4]triazine-5-carboxamide
CID 71225108
[4-Amino-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-(4-hydroxypiperidin-1-yl)methanone
CID 71225302
4-amino-N-(4-aminocyclohexyl)-7-[2-(2-hydroxyethyl)-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide
CID 71225374
4-amino-N-[(4-hydroxycyclohexyl)methyl]-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide
CID 71225528
3-(8-(6-(3,5-Dimethylpiperidin-1-yl)pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)benzoic acid
CID 71525361
US9862707, Example 11
CID 118393828
US9862707, Example 27
CID 118393863
US9862707, Example 29
CID 118394050

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]piperidin-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]piperidin-1-yl]methanone (CID 139349096) is [5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methyl-3-pyridinyl]-[3-[(4-fluorophenyl)-hydroxymethyl]piperidin-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]piperidin-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]piperidin-1-yl]methanone is Cc1ncc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1C(=O)N1CCCC(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]piperidin-1-yl]methanone?
The InChIKey is KDASZLKIAACGTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F4N6O2/c1-14-19(25(38)35-8-2-3-16(12-35)23(37)15-4-6-18(27)7-5-15)9-17(11-32-14)21-10-20(26(28,29)30)22-24(31)33-13-34-36(21)22/h4-7,9-11,13,16,23,37H,2-3,8,12H2,1H3,(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]piperidin-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]piperidin-1-yl]methanone has a molecular weight of 528.51 g/mol, XLogP of 4.43, 4 rotatable bonds, 2 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-methyl-3-pyridinyl]-[3-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]methanone is sourced from PubChem (CID 139349096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).