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

C54H52F8N12O4 — CID 158039613

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-methylpiperidin-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*1-15-19(25(39)36-9-3-8-26(2,13-36)23(38)16-4-6-18(28)7-5-16)10-17(12-33-15)21-11-20(27(29,30)31)22-24(32)34-14-35-37(21)22/h2*4-7,10-12,14,23,38H,3,8-9,13H2,1-2H3,(H2,32,34,35)
InChIKeyFIENHWLVKCBOEA-UHFFFAOYSA-N
MW1085.07 g/mol
LogP9.63
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-methylpiperidin-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-methylpiperidin-1-yl]methanone (PubChem CID 158039613) 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-[(4-fluorophenyl)-hydroxymethyl]-3-methylpiperidin-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-methylpiperidin-1-yl]methanone
PubChem CID158039613
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-[(4-fluorophenyl)-hydroxymethyl]-3-methylpiperidin-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*1-15-19(25(39)36-9-3-8-26(2,13-36)23(38)16-4-6-18(28)7-5-16)10-17(12-33-15)21-11-20(27(29,30)31)22-24(32)34-14-35-37(21)22/h2*4-7,10-12,14,23,38H,3,8-9,13H2,1-2H3,(H2,32,34,35)
InChIKeyFIENHWLVKCBOEA-UHFFFAOYSA-N
XLogP9.63
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 ≤ 59.63
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-[(4-fluorophenyl)-hydroxymethyl]-3-methylpiperidin-1-yl]methanone with MolForge

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Related Compounds

2-(3-(Hydroxymethyl)-4-(8-((5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)amino)imidazo[1,2-b]pyridazin-6-yl)pyridin-2-yl)-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1(2H)-one
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US11618753, Example 1758
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US11618753, Example 165
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US11618753, Example 181
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US11618753, Example 167
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US11618753, Example 269
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US11618753, Example 272
CID 155252484

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-methylpiperidin-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-methylpiperidin-1-yl]methanone (CID 158039613) 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-methylpiperidin-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-methylpiperidin-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-methylpiperidin-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-[(4-fluorophenyl)-hydroxymethyl]-3-methylpiperidin-1-yl]methanone?
The InChIKey is FIENHWLVKCBOEA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H26F4N6O2/c2*1-15-19(25(39)36-9-3-8-26(2,13-36)23(38)16-4-6-18(28)7-5-16)10-17(12-33-15)21-11-20(27(29,30)31)22-24(32)34-14-35-37(21)22/h2*4-7,10-12,14,23,38H,3,8-9,13H2,1-2H3,(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-[(4-fluorophenyl)-hydroxymethyl]-3-methylpiperidin-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-methylpiperidin-1-yl]methanone has a molecular weight of 1085.07 g/mol, XLogP of 9.63, 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-[(4-fluorophenyl)-hydroxymethyl]-3-methylpiperidin-1-yl]methanone is sourced from PubChem (CID 158039613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).