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

C54H52F8N12O6 — CID 160691271

IUPAC[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxy-3-pyridinyl]-[3-[1-(4-fluorophenyl)-1-hydroxyethyl]piperidin-1-yl]methanone
SMILESCOc1ncc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1C(=O)N1CCCC(C(C)(O)c2ccc(F)cc2)C1.COc1ncc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1C(=O)N1CCCC(C(C)(O)c2ccc(F)cc2)C1
InChIInChI=1S/2C27H26F4N6O3/c2*1-26(39,16-5-7-18(28)8-6-16)17-4-3-9-36(13-17)25(38)19-10-15(12-33-24(19)40-2)21-11-20(27(29,30)31)22-23(32)34-14-35-37(21)22/h2*5-8,10-12,14,17,39H,3-4,9,13H2,1-2H3,(H2,32,34,35)
InChIKeyRPKXHPTZARFFNX-UHFFFAOYSA-N
MW1117.07 g/mol
LogP8.60
Rot. Bonds10

About [5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxy-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-methoxy-3-pyridinyl]-[3-[1-(4-fluorophenyl)-1-hydroxyethyl]piperidin-1-yl]methanone (PubChem CID 160691271) has the molecular formula C54H52F8N12O6 and a molecular weight of 1117.07 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-[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-methoxy-3-pyridinyl]-[3-[1-(4-fluorophenyl)-1-hydroxyethyl]piperidin-1-yl]methanone
PubChem CID160691271
Molecular FormulaC54H52F8N12O6
Molecular Weight1117.07 g/mol
Exact Mass1116.40
IUPAC Name[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxy-3-pyridinyl]-[3-[1-(4-fluorophenyl)-1-hydroxyethyl]piperidin-1-yl]methanone
SMILESCOc1ncc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1C(=O)N1CCCC(C(C)(O)c2ccc(F)cc2)C1.COc1ncc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1C(=O)N1CCCC(C(C)(O)c2ccc(F)cc2)C1
InChIInChI=1S/2C27H26F4N6O3/c2*1-26(39,16-5-7-18(28)8-6-16)17-4-3-9-36(13-17)25(38)19-10-15(12-33-24(19)40-2)21-11-20(27(29,30)31)22-23(32)34-14-35-37(21)22/h2*5-8,10-12,14,17,39H,3-4,9,13H2,1-2H3,(H2,32,34,35)
InChIKeyRPKXHPTZARFFNX-UHFFFAOYSA-N
XLogP8.60
TPSA237.74 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001117.07
LogP ≤ 58.60
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-[1-(4-fluorophenyl)-1-hydroxyethyl]piperidin-1-yl]methanone with MolForge

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Related Compounds

US11440913, Example 10
CID 154697489
US11440913, Example 11
CID 154697497
US11440913, Example 161
CID 155074070
US11440913, Example 143
CID 155074075
US11440913, Example 293
CID 155074102
US11440913, Example 281
CID 155074119
US11440913, Example 138
CID 155074156
US11440913, Example 283
CID 155074159
US11440913, Example 141
CID 155074200
US11440913, Example 145
CID 155074212
US11440913, Example 111
CID 155074218
US11440913, Example 254
CID 155074238

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-[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-methoxy-3-pyridinyl]-[3-[1-(4-fluorophenyl)-1-hydroxyethyl]piperidin-1-yl]methanone (CID 160691271) is [5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxy-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-methoxy-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-methoxy-3-pyridinyl]-[3-[1-(4-fluorophenyl)-1-hydroxyethyl]piperidin-1-yl]methanone is COc1ncc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1C(=O)N1CCCC(C(C)(O)c2ccc(F)cc2)C1.COc1ncc(-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-methoxy-3-pyridinyl]-[3-[1-(4-fluorophenyl)-1-hydroxyethyl]piperidin-1-yl]methanone?
The InChIKey is RPKXHPTZARFFNX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H26F4N6O3/c2*1-26(39,16-5-7-18(28)8-6-16)17-4-3-9-36(13-17)25(38)19-10-15(12-33-24(19)40-2)21-11-20(27(29,30)31)22-23(32)34-14-35-37(21)22/h2*5-8,10-12,14,17,39H,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-methoxy-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-methoxy-3-pyridinyl]-[3-[1-(4-fluorophenyl)-1-hydroxyethyl]piperidin-1-yl]methanone has a molecular weight of 1117.07 g/mol, XLogP of 8.60, 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-[1-(4-fluorophenyl)-1-hydroxyethyl]piperidin-1-yl]methanone is sourced from PubChem (CID 160691271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).