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

C52H48F8N12O6 — CID 159041958

IUPAC[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxy-3-pyridinyl]-[3-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]methanone
SMILESCOc1ncc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1C(=O)N1CCCC(C(O)c2ccc(F)cc2)C1.COc1ncc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1C(=O)N1CCCC(C(O)c2ccc(F)cc2)C1
InChIInChI=1S/2C26H24F4N6O3/c2*1-39-24-18(25(38)35-8-2-3-15(12-35)22(37)14-4-6-17(27)7-5-14)9-16(11-32-24)20-10-19(26(28,29)30)21-23(31)33-13-34-36(20)21/h2*4-7,9-11,13,15,22,37H,2-3,8,12H2,1H3,(H2,31,33,34)
InChIKeyJWECSNJHBKPHBS-UHFFFAOYSA-N
MW1089.02 g/mol
LogP8.25
Rot. Bonds10

About [5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxy-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-methoxy-3-pyridinyl]-[3-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]methanone (PubChem CID 159041958) 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-methoxy-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-methoxy-3-pyridinyl]-[3-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]methanone
PubChem CID159041958
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-methoxy-3-pyridinyl]-[3-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]methanone
SMILESCOc1ncc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1C(=O)N1CCCC(C(O)c2ccc(F)cc2)C1.COc1ncc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1C(=O)N1CCCC(C(O)c2ccc(F)cc2)C1
InChIInChI=1S/2C26H24F4N6O3/c2*1-39-24-18(25(38)35-8-2-3-15(12-35)22(37)14-4-6-17(27)7-5-14)9-16(11-32-24)20-10-19(26(28,29)30)21-23(31)33-13-34-36(20)21/h2*4-7,9-11,13,15,22,37H,2-3,8,12H2,1H3,(H2,31,33,34)
InChIKeyJWECSNJHBKPHBS-UHFFFAOYSA-N
XLogP8.25
TPSA237.74 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001089.02
LogP ≤ 58.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

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

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Related Compounds

US11440913, Example 129
CID 155074097
[4-Amino-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-(4-hydroxypiperidin-1-yl)methanone
CID 71225302
US11440913, Example 34
CID 142580758
US11440913, Example 11
CID 154697497
US11440913, Example 293
CID 155074102
US11440913, Example 283
CID 155074159
US11440913, Example 111
CID 155074218
US11440913, Example 310
CID 155074277
US11440913, Example 263
CID 155074290
US11440913, Example 96
CID 155074325
US11440913, Example 247
CID 155074338
US11440913, Example 296
CID 155074351

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)-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-methoxy-3-pyridinyl]-[3-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]methanone (CID 159041958) is [5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxy-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-methoxy-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-methoxy-3-pyridinyl]-[3-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]methanone is COc1ncc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1C(=O)N1CCCC(C(O)c2ccc(F)cc2)C1.COc1ncc(-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-methoxy-3-pyridinyl]-[3-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]methanone?
The InChIKey is JWECSNJHBKPHBS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H24F4N6O3/c2*1-39-24-18(25(38)35-8-2-3-15(12-35)22(37)14-4-6-17(27)7-5-14)9-16(11-32-24)20-10-19(26(28,29)30)21-23(31)33-13-34-36(20)21/h2*4-7,9-11,13,15,22,37H,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-methoxy-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-methoxy-3-pyridinyl]-[3-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]methanone has a molecular weight of 1089.02 g/mol, XLogP of 8.25, 10 rotatable bonds, 4 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-methoxy-3-pyridinyl]-[3-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]methanone is sourced from PubChem (CID 159041958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).