2-[2-chloro-5-(trifluoromethyl)phenyl]-N-methyl-5-pyrrolo[2,1-f][1,2,4]triazin-4-yl-1H-pyrrole-3-carboxamide

C19H13ClF3N5O — CID 136992543

IUPAC2-[2-chloro-5-(trifluoromethyl)phenyl]-N-methyl-5-pyrrolo[2,1-f][1,2,4]triazin-4-yl-1H-pyrrole-3-carboxamide
SMILESCNC(=O)c1cc(-c2ncnn3cccc23)[nH]c1-c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C19H13ClF3N5O/c1-24-18(29)12-8-14(17-15-3-2-6-28(15)26-9-25-17)27-16(12)11-7-10(19(21,22)23)4-5-13(11)20/h2-9,27H,1H3,(H,24,29)
InChIKeyYGUYAGGKVQOTGY-UHFFFAOYSA-N
MW419.79 g/mol
LogP4.42
Rot. Bonds3

About 2-[2-chloro-5-(trifluoromethyl)phenyl]-N-methyl-5-pyrrolo[2,1-f][1,2,4]triazin-4-yl-1H-pyrrole-3-carboxamide

2-[2-chloro-5-(trifluoromethyl)phenyl]-N-methyl-5-pyrrolo[2,1-f][1,2,4]triazin-4-yl-1H-pyrrole-3-carboxamide (PubChem CID 136992543) has the molecular formula C19H13ClF3N5O and a molecular weight of 419.79 g/mol. Its IUPAC name is 2-[2-chloro-5-(trifluoromethyl)phenyl]-N-methyl-5-pyrrolo[2,1-f][1,2,4]triazin-4-yl-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name2-[2-chloro-5-(trifluoromethyl)phenyl]-N-methyl-5-pyrrolo[2,1-f][1,2,4]triazin-4-yl-1H-pyrrole-3-carboxamide
PubChem CID136992543
Molecular FormulaC19H13ClF3N5O
Molecular Weight419.79 g/mol
Exact Mass419.08
IUPAC Name2-[2-chloro-5-(trifluoromethyl)phenyl]-N-methyl-5-pyrrolo[2,1-f][1,2,4]triazin-4-yl-1H-pyrrole-3-carboxamide
SMILESCNC(=O)c1cc(-c2ncnn3cccc23)[nH]c1-c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C19H13ClF3N5O/c1-24-18(29)12-8-14(17-15-3-2-6-28(15)26-9-25-17)27-16(12)11-7-10(19(21,22)23)4-5-13(11)20/h2-9,27H,1H3,(H,24,29)
InChIKeyYGUYAGGKVQOTGY-UHFFFAOYSA-N
XLogP4.42
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.79
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-5-(trifluoromethyl)phenyl]-N-methyl-5-pyrrolo[2,1-f][1,2,4]triazin-4-yl-1H-pyrrole-3-carboxamide?
The IUPAC name of 2-[2-chloro-5-(trifluoromethyl)phenyl]-N-methyl-5-pyrrolo[2,1-f][1,2,4]triazin-4-yl-1H-pyrrole-3-carboxamide (CID 136992543) is 2-[2-chloro-5-(trifluoromethyl)phenyl]-N-methyl-5-pyrrolo[2,1-f][1,2,4]triazin-4-yl-1H-pyrrole-3-carboxamide.
What is the SMILES notation for 2-[2-chloro-5-(trifluoromethyl)phenyl]-N-methyl-5-pyrrolo[2,1-f][1,2,4]triazin-4-yl-1H-pyrrole-3-carboxamide?
The canonical SMILES for 2-[2-chloro-5-(trifluoromethyl)phenyl]-N-methyl-5-pyrrolo[2,1-f][1,2,4]triazin-4-yl-1H-pyrrole-3-carboxamide is CNC(=O)c1cc(-c2ncnn3cccc23)[nH]c1-c1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of 2-[2-chloro-5-(trifluoromethyl)phenyl]-N-methyl-5-pyrrolo[2,1-f][1,2,4]triazin-4-yl-1H-pyrrole-3-carboxamide?
The InChIKey is YGUYAGGKVQOTGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF3N5O/c1-24-18(29)12-8-14(17-15-3-2-6-28(15)26-9-25-17)27-16(12)11-7-10(19(21,22)23)4-5-13(11)20/h2-9,27H,1H3,(H,24,29).
What are the key properties of 2-[2-chloro-5-(trifluoromethyl)phenyl]-N-methyl-5-pyrrolo[2,1-f][1,2,4]triazin-4-yl-1H-pyrrole-3-carboxamide?
2-[2-chloro-5-(trifluoromethyl)phenyl]-N-methyl-5-pyrrolo[2,1-f][1,2,4]triazin-4-yl-1H-pyrrole-3-carboxamide has a molecular weight of 419.79 g/mol, XLogP of 4.42, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-5-(trifluoromethyl)phenyl]-N-methyl-5-pyrrolo[2,1-f][1,2,4]triazin-4-yl-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 136992543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).