5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methyl-N-(4,4,4-trifluoro-3-hydroxy-3-phenylbutyl)pyridine-3-carboxamide

C24H20F6N6O2 — CID 139348984

IUPAC5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methyl-N-(4,4,4-trifluoro-3-hydroxy-3-phenylbutyl)pyridine-3-carboxamide
SMILESCc1ncc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1C(=O)NCCC(O)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C24H20F6N6O2/c1-13-16(21(37)32-8-7-22(38,24(28,29)30)15-5-3-2-4-6-15)9-14(11-33-13)18-10-17(23(25,26)27)19-20(31)34-12-35-36(18)19/h2-6,9-12,38H,7-8H2,1H3,(H,32,37)(H2,31,34,35)
InChIKeyDQIHBBGBNMYWQG-UHFFFAOYSA-N
MW538.45 g/mol
LogP4.27
Rot. Bonds6

About 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methyl-N-(4,4,4-trifluoro-3-hydroxy-3-phenylbutyl)pyridine-3-carboxamide

5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methyl-N-(4,4,4-trifluoro-3-hydroxy-3-phenylbutyl)pyridine-3-carboxamide (PubChem CID 139348984) has the molecular formula C24H20F6N6O2 and a molecular weight of 538.45 g/mol. Its IUPAC name is 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methyl-N-(4,4,4-trifluoro-3-hydroxy-3-phenylbutyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methyl-N-(4,4,4-trifluoro-3-hydroxy-3-phenylbutyl)pyridine-3-carboxamide
PubChem CID139348984
Molecular FormulaC24H20F6N6O2
Molecular Weight538.45 g/mol
Exact Mass538.16
IUPAC Name5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methyl-N-(4,4,4-trifluoro-3-hydroxy-3-phenylbutyl)pyridine-3-carboxamide
SMILESCc1ncc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1C(=O)NCCC(O)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C24H20F6N6O2/c1-13-16(21(37)32-8-7-22(38,24(28,29)30)15-5-3-2-4-6-15)9-14(11-33-13)18-10-17(23(25,26)27)19-20(31)34-12-35-36(18)19/h2-6,9-12,38H,7-8H2,1H3,(H,32,37)(H2,31,34,35)
InChIKeyDQIHBBGBNMYWQG-UHFFFAOYSA-N
XLogP4.27
TPSA118.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.45
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methyl-N-(4,4,4-trifluoro-3-hydroxy-3-phenylbutyl)pyridine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-N-(4,4,4-trifluoro-3-hydroxy-3-phenylbutyl)pyridine-3-carboxamide?
The IUPAC name of 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methyl-N-(4,4,4-trifluoro-3-hydroxy-3-phenylbutyl)pyridine-3-carboxamide (CID 139348984) is 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methyl-N-(4,4,4-trifluoro-3-hydroxy-3-phenylbutyl)pyridine-3-carboxamide.
What is the SMILES notation for 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methyl-N-(4,4,4-trifluoro-3-hydroxy-3-phenylbutyl)pyridine-3-carboxamide?
The canonical SMILES for 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methyl-N-(4,4,4-trifluoro-3-hydroxy-3-phenylbutyl)pyridine-3-carboxamide is Cc1ncc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1C(=O)NCCC(O)(c1ccccc1)C(F)(F)F.
What is the InChIKey of 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methyl-N-(4,4,4-trifluoro-3-hydroxy-3-phenylbutyl)pyridine-3-carboxamide?
The InChIKey is DQIHBBGBNMYWQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F6N6O2/c1-13-16(21(37)32-8-7-22(38,24(28,29)30)15-5-3-2-4-6-15)9-14(11-33-13)18-10-17(23(25,26)27)19-20(31)34-12-35-36(18)19/h2-6,9-12,38H,7-8H2,1H3,(H,32,37)(H2,31,34,35).
What are the key properties of 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methyl-N-(4,4,4-trifluoro-3-hydroxy-3-phenylbutyl)pyridine-3-carboxamide?
5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methyl-N-(4,4,4-trifluoro-3-hydroxy-3-phenylbutyl)pyridine-3-carboxamide has a molecular weight of 538.45 g/mol, XLogP of 4.27, 6 rotatable bonds, 3 hydrogen bond donors, and 7 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-N-(4,4,4-trifluoro-3-hydroxy-3-phenylbutyl)pyridine-3-carboxamide is sourced from PubChem (CID 139348984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).