5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R)-3-(4-chlorophenyl)-3-hydroxypropyl]-2-(trifluoromethyl)pyridine-3-carboxamide

C23H17ClF6N6O2 — CID 155252141

IUPAC5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R)-3-(4-chlorophenyl)-3-hydroxypropyl]-2-(trifluoromethyl)pyridine-3-carboxamide
SMILESNc1ncnn2c(-c3cnc(C(F)(F)F)c(C(=O)NCC[C@@H](O)c4ccc(Cl)cc4)c3)cc(C(F)(F)F)c12
InChIInChI=1S/C23H17ClF6N6O2/c24-13-3-1-11(2-4-13)17(37)5-6-32-21(38)14-7-12(9-33-19(14)23(28,29)30)16-8-15(22(25,26)27)18-20(31)34-10-35-36(16)18/h1-4,7-10,17,37H,5-6H2,(H,32,38)(H2,31,34,35)/t17-/m1/s1
InChIKeyWCWMATMEWWUAHG-QGZVFWFLSA-N
MW558.87 g/mol
LogP4.92
Rot. Bonds6

About 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R)-3-(4-chlorophenyl)-3-hydroxypropyl]-2-(trifluoromethyl)pyridine-3-carboxamide

5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R)-3-(4-chlorophenyl)-3-hydroxypropyl]-2-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 155252141) has the molecular formula C23H17ClF6N6O2 and a molecular weight of 558.87 g/mol. Its IUPAC name is 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R)-3-(4-chlorophenyl)-3-hydroxypropyl]-2-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R)-3-(4-chlorophenyl)-3-hydroxypropyl]-2-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID155252141
Molecular FormulaC23H17ClF6N6O2
Molecular Weight558.87 g/mol
Exact Mass558.10
IUPAC Name5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R)-3-(4-chlorophenyl)-3-hydroxypropyl]-2-(trifluoromethyl)pyridine-3-carboxamide
SMILESNc1ncnn2c(-c3cnc(C(F)(F)F)c(C(=O)NCC[C@@H](O)c4ccc(Cl)cc4)c3)cc(C(F)(F)F)c12
InChIInChI=1S/C23H17ClF6N6O2/c24-13-3-1-11(2-4-13)17(37)5-6-32-21(38)14-7-12(9-33-19(14)23(28,29)30)16-8-15(22(25,26)27)18-20(31)34-10-35-36(16)18/h1-4,7-10,17,37H,5-6H2,(H,32,38)(H2,31,34,35)/t17-/m1/s1
InChIKeyWCWMATMEWWUAHG-QGZVFWFLSA-N
XLogP4.92
TPSA118.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.87
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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-[(3R)-3-(4-chlorophenyl)-3-hydroxypropyl]-2-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R)-3-(4-chlorophenyl)-3-hydroxypropyl]-2-(trifluoromethyl)pyridine-3-carboxamide (CID 155252141) is 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R)-3-(4-chlorophenyl)-3-hydroxypropyl]-2-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R)-3-(4-chlorophenyl)-3-hydroxypropyl]-2-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R)-3-(4-chlorophenyl)-3-hydroxypropyl]-2-(trifluoromethyl)pyridine-3-carboxamide is Nc1ncnn2c(-c3cnc(C(F)(F)F)c(C(=O)NCC[C@@H](O)c4ccc(Cl)cc4)c3)cc(C(F)(F)F)c12.
What is the InChIKey of 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R)-3-(4-chlorophenyl)-3-hydroxypropyl]-2-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is WCWMATMEWWUAHG-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H17ClF6N6O2/c24-13-3-1-11(2-4-13)17(37)5-6-32-21(38)14-7-12(9-33-19(14)23(28,29)30)16-8-15(22(25,26)27)18-20(31)34-10-35-36(16)18/h1-4,7-10,17,37H,5-6H2,(H,32,38)(H2,31,34,35)/t17-/m1/s1.
What are the key properties of 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R)-3-(4-chlorophenyl)-3-hydroxypropyl]-2-(trifluoromethyl)pyridine-3-carboxamide?
5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R)-3-(4-chlorophenyl)-3-hydroxypropyl]-2-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 558.87 g/mol, XLogP of 4.92, 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]-N-[(3R)-3-(4-chlorophenyl)-3-hydroxypropyl]-2-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 155252141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).