5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-(5-benzyl-1,3-thiazol-2-yl)-2-methoxypyridine-3-carboxamide

C24H18F3N7O2S — CID 139348655

IUPAC5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-(5-benzyl-1,3-thiazol-2-yl)-2-methoxypyridine-3-carboxamide
SMILESCOc1ncc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1C(=O)Nc1ncc(Cc2ccccc2)s1
InChIInChI=1S/C24H18F3N7O2S/c1-36-22-16(21(35)33-23-30-11-15(37-23)7-13-5-3-2-4-6-13)8-14(10-29-22)18-9-17(24(25,26)27)19-20(28)31-12-32-34(18)19/h2-6,8-12H,7H2,1H3,(H2,28,31,32)(H,30,33,35)
InChIKeyJIJWWHNUODVFHM-UHFFFAOYSA-N
MW525.52 g/mol
LogP4.70
Rot. Bonds6

About 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-(5-benzyl-1,3-thiazol-2-yl)-2-methoxypyridine-3-carboxamide

5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-(5-benzyl-1,3-thiazol-2-yl)-2-methoxypyridine-3-carboxamide (PubChem CID 139348655) has the molecular formula C24H18F3N7O2S and a molecular weight of 525.52 g/mol. Its IUPAC name is 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-(5-benzyl-1,3-thiazol-2-yl)-2-methoxypyridine-3-carboxamide.

Molecular Properties

Compound Name5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-(5-benzyl-1,3-thiazol-2-yl)-2-methoxypyridine-3-carboxamide
PubChem CID139348655
Molecular FormulaC24H18F3N7O2S
Molecular Weight525.52 g/mol
Exact Mass525.12
IUPAC Name5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-(5-benzyl-1,3-thiazol-2-yl)-2-methoxypyridine-3-carboxamide
SMILESCOc1ncc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1C(=O)Nc1ncc(Cc2ccccc2)s1
InChIInChI=1S/C24H18F3N7O2S/c1-36-22-16(21(35)33-23-30-11-15(37-23)7-13-5-3-2-4-6-13)8-14(10-29-22)18-9-17(24(25,26)27)19-20(28)31-12-32-34(18)19/h2-6,8-12H,7H2,1H3,(H2,28,31,32)(H,30,33,35)
InChIKeyJIJWWHNUODVFHM-UHFFFAOYSA-N
XLogP4.70
TPSA120.32 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.52
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-(5-benzyl-1,3-thiazol-2-yl)-2-methoxypyridine-3-carboxamide?
The IUPAC name of 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-(5-benzyl-1,3-thiazol-2-yl)-2-methoxypyridine-3-carboxamide (CID 139348655) is 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-(5-benzyl-1,3-thiazol-2-yl)-2-methoxypyridine-3-carboxamide.
What is the SMILES notation for 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-(5-benzyl-1,3-thiazol-2-yl)-2-methoxypyridine-3-carboxamide?
The canonical SMILES for 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-(5-benzyl-1,3-thiazol-2-yl)-2-methoxypyridine-3-carboxamide is COc1ncc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1C(=O)Nc1ncc(Cc2ccccc2)s1.
What is the InChIKey of 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-(5-benzyl-1,3-thiazol-2-yl)-2-methoxypyridine-3-carboxamide?
The InChIKey is JIJWWHNUODVFHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3N7O2S/c1-36-22-16(21(35)33-23-30-11-15(37-23)7-13-5-3-2-4-6-13)8-14(10-29-22)18-9-17(24(25,26)27)19-20(28)31-12-32-34(18)19/h2-6,8-12H,7H2,1H3,(H2,28,31,32)(H,30,33,35).
What are the key properties of 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-(5-benzyl-1,3-thiazol-2-yl)-2-methoxypyridine-3-carboxamide?
5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-(5-benzyl-1,3-thiazol-2-yl)-2-methoxypyridine-3-carboxamide has a molecular weight of 525.52 g/mol, XLogP of 4.70, 6 rotatable bonds, 2 hydrogen bond donors, and 9 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]-N-(5-benzyl-1,3-thiazol-2-yl)-2-methoxypyridine-3-carboxamide is sourced from PubChem (CID 139348655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).