5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[1-[(4-chlorophenyl)methyl]imidazol-4-yl]-2-methylpyridine-3-carboxamide

C24H18ClF3N8O — CID 139348762

IUPAC5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[1-[(4-chlorophenyl)methyl]imidazol-4-yl]-2-methylpyridine-3-carboxamide
SMILESCc1ncc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1C(=O)Nc1cn(Cc2ccc(Cl)cc2)cn1
InChIInChI=1S/C24H18ClF3N8O/c1-13-17(23(37)34-20-10-35(12-32-20)9-14-2-4-16(25)5-3-14)6-15(8-30-13)19-7-18(24(26,27)28)21-22(29)31-11-33-36(19)21/h2-8,10-12H,9H2,1H3,(H,34,37)(H2,29,31,33)
InChIKeyNKDFBMFLLWFUIO-UHFFFAOYSA-N
MW526.91 g/mol
LogP4.85
Rot. Bonds5

About 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[1-[(4-chlorophenyl)methyl]imidazol-4-yl]-2-methylpyridine-3-carboxamide

5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[1-[(4-chlorophenyl)methyl]imidazol-4-yl]-2-methylpyridine-3-carboxamide (PubChem CID 139348762) has the molecular formula C24H18ClF3N8O and a molecular weight of 526.91 g/mol. Its IUPAC name is 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[1-[(4-chlorophenyl)methyl]imidazol-4-yl]-2-methylpyridine-3-carboxamide.

Molecular Properties

Compound Name5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[1-[(4-chlorophenyl)methyl]imidazol-4-yl]-2-methylpyridine-3-carboxamide
PubChem CID139348762
Molecular FormulaC24H18ClF3N8O
Molecular Weight526.91 g/mol
Exact Mass526.12
IUPAC Name5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[1-[(4-chlorophenyl)methyl]imidazol-4-yl]-2-methylpyridine-3-carboxamide
SMILESCc1ncc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1C(=O)Nc1cn(Cc2ccc(Cl)cc2)cn1
InChIInChI=1S/C24H18ClF3N8O/c1-13-17(23(37)34-20-10-35(12-32-20)9-14-2-4-16(25)5-3-14)6-15(8-30-13)19-7-18(24(26,27)28)21-22(29)31-11-33-36(19)21/h2-8,10-12H,9H2,1H3,(H,34,37)(H2,29,31,33)
InChIKeyNKDFBMFLLWFUIO-UHFFFAOYSA-N
XLogP4.85
TPSA116.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.91
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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-[1-[(4-chlorophenyl)methyl]imidazol-4-yl]-2-methylpyridine-3-carboxamide?
The IUPAC name of 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[1-[(4-chlorophenyl)methyl]imidazol-4-yl]-2-methylpyridine-3-carboxamide (CID 139348762) is 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[1-[(4-chlorophenyl)methyl]imidazol-4-yl]-2-methylpyridine-3-carboxamide.
What is the SMILES notation for 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[1-[(4-chlorophenyl)methyl]imidazol-4-yl]-2-methylpyridine-3-carboxamide?
The canonical SMILES for 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[1-[(4-chlorophenyl)methyl]imidazol-4-yl]-2-methylpyridine-3-carboxamide is Cc1ncc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1C(=O)Nc1cn(Cc2ccc(Cl)cc2)cn1.
What is the InChIKey of 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[1-[(4-chlorophenyl)methyl]imidazol-4-yl]-2-methylpyridine-3-carboxamide?
The InChIKey is NKDFBMFLLWFUIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClF3N8O/c1-13-17(23(37)34-20-10-35(12-32-20)9-14-2-4-16(25)5-3-14)6-15(8-30-13)19-7-18(24(26,27)28)21-22(29)31-11-33-36(19)21/h2-8,10-12H,9H2,1H3,(H,34,37)(H2,29,31,33).
What are the key properties of 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[1-[(4-chlorophenyl)methyl]imidazol-4-yl]-2-methylpyridine-3-carboxamide?
5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[1-[(4-chlorophenyl)methyl]imidazol-4-yl]-2-methylpyridine-3-carboxamide has a molecular weight of 526.91 g/mol, XLogP of 4.85, 5 rotatable bonds, 2 hydrogen bond donors, and 8 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-[1-[(4-chlorophenyl)methyl]imidazol-4-yl]-2-methylpyridine-3-carboxamide is sourced from PubChem (CID 139348762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).