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

C54H52F8N12O4 — CID 161293571

IUPAC[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methyl-3-pyridinyl]-[3-[1-(4-fluorophenyl)-1-hydroxyethyl]piperidin-1-yl]methanone
SMILESCc1ncc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1C(=O)N1CCCC(C(C)(O)c2ccc(F)cc2)C1.Cc1ncc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1C(=O)N1CCCC(C(C)(O)c2ccc(F)cc2)C1
InChIInChI=1S/2C27H26F4N6O2/c2*1-15-20(25(38)36-9-3-4-18(13-36)26(2,39)17-5-7-19(28)8-6-17)10-16(12-33-15)22-11-21(27(29,30)31)23-24(32)34-14-35-37(22)23/h2*5-8,10-12,14,18,39H,3-4,9,13H2,1-2H3,(H2,32,34,35)
InChIKeyVGRIRYPWKNGAFT-UHFFFAOYSA-N
MW1085.07 g/mol
LogP9.20
Rot. Bonds8

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

[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methyl-3-pyridinyl]-[3-[1-(4-fluorophenyl)-1-hydroxyethyl]piperidin-1-yl]methanone (PubChem CID 161293571) has the molecular formula C54H52F8N12O4 and a molecular weight of 1085.07 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-[1-(4-fluorophenyl)-1-hydroxyethyl]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-[1-(4-fluorophenyl)-1-hydroxyethyl]piperidin-1-yl]methanone
PubChem CID161293571
Molecular FormulaC54H52F8N12O4
Molecular Weight1085.07 g/mol
Exact Mass1084.41
IUPAC Name[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methyl-3-pyridinyl]-[3-[1-(4-fluorophenyl)-1-hydroxyethyl]piperidin-1-yl]methanone
SMILESCc1ncc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1C(=O)N1CCCC(C(C)(O)c2ccc(F)cc2)C1.Cc1ncc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1C(=O)N1CCCC(C(C)(O)c2ccc(F)cc2)C1
InChIInChI=1S/2C27H26F4N6O2/c2*1-15-20(25(38)36-9-3-4-18(13-36)26(2,39)17-5-7-19(28)8-6-17)10-16(12-33-15)22-11-21(27(29,30)31)23-24(32)34-14-35-37(22)23/h2*5-8,10-12,14,18,39H,3-4,9,13H2,1-2H3,(H2,32,34,35)
InChIKeyVGRIRYPWKNGAFT-UHFFFAOYSA-N
XLogP9.20
TPSA219.28 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001085.07
LogP ≤ 59.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

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

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Related Compounds

N-[2-[4-[[[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-7-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 163399873
US11440913, Example 354
CID 142580782
4-[3-[4-Carboxy-2-fluoro-5-(triazolo[1,5-b]pyridazine-6-carbonylamino)phenyl]propyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
CID 169551034
US10336761, Example 185
CID 135262329
US11618753, Example 1744
CID 139348720
US11618753, Example 1769
CID 139349012
US11618753, Example 1727
CID 139349162
US11618753, Example 1756
CID 139349172
US11618753, Example 1758
CID 139349367
US11618753, Example 1255
CID 155251603
US11618753, Example 1250
CID 155252027
US11618753, Example 167
CID 155252183

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-[1-(4-fluorophenyl)-1-hydroxyethyl]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-[1-(4-fluorophenyl)-1-hydroxyethyl]piperidin-1-yl]methanone (CID 161293571) is [5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methyl-3-pyridinyl]-[3-[1-(4-fluorophenyl)-1-hydroxyethyl]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-[1-(4-fluorophenyl)-1-hydroxyethyl]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-[1-(4-fluorophenyl)-1-hydroxyethyl]piperidin-1-yl]methanone is Cc1ncc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1C(=O)N1CCCC(C(C)(O)c2ccc(F)cc2)C1.Cc1ncc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1C(=O)N1CCCC(C(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-[1-(4-fluorophenyl)-1-hydroxyethyl]piperidin-1-yl]methanone?
The InChIKey is VGRIRYPWKNGAFT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H26F4N6O2/c2*1-15-20(25(38)36-9-3-4-18(13-36)26(2,39)17-5-7-19(28)8-6-17)10-16(12-33-15)22-11-21(27(29,30)31)23-24(32)34-14-35-37(22)23/h2*5-8,10-12,14,18,39H,3-4,9,13H2,1-2H3,(H2,32,34,35).
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-[1-(4-fluorophenyl)-1-hydroxyethyl]piperidin-1-yl]methanone?
[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methyl-3-pyridinyl]-[3-[1-(4-fluorophenyl)-1-hydroxyethyl]piperidin-1-yl]methanone has a molecular weight of 1085.07 g/mol, XLogP of 9.20, 8 rotatable bonds, 4 hydrogen bond donors, and 14 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-[1-(4-fluorophenyl)-1-hydroxyethyl]piperidin-1-yl]methanone is sourced from PubChem (CID 161293571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).