1-[2-chloro-5-(trifluoromethyl)phenyl]-4-pyrrolo[2,1-f][1,2,4]triazin-4-ylpyrrole-2-carboxamide

C18H11ClF3N5O — CID 90034309

IUPAC1-[2-chloro-5-(trifluoromethyl)phenyl]-4-pyrrolo[2,1-f][1,2,4]triazin-4-ylpyrrole-2-carboxamide
SMILESNC(=O)c1cc(-c2ncnn3cccc23)cn1-c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C18H11ClF3N5O/c19-12-4-3-11(18(20,21)22)7-14(12)26-8-10(6-15(26)17(23)28)16-13-2-1-5-27(13)25-9-24-16/h1-9H,(H2,23,28)
InChIKeyAQCJUVCWQCRCHB-UHFFFAOYSA-N
MW405.77 g/mol
LogP3.96
Rot. Bonds3

About 1-[2-chloro-5-(trifluoromethyl)phenyl]-4-pyrrolo[2,1-f][1,2,4]triazin-4-ylpyrrole-2-carboxamide

1-[2-chloro-5-(trifluoromethyl)phenyl]-4-pyrrolo[2,1-f][1,2,4]triazin-4-ylpyrrole-2-carboxamide (PubChem CID 90034309) has the molecular formula C18H11ClF3N5O and a molecular weight of 405.77 g/mol. Its IUPAC name is 1-[2-chloro-5-(trifluoromethyl)phenyl]-4-pyrrolo[2,1-f][1,2,4]triazin-4-ylpyrrole-2-carboxamide.

Molecular Properties

Compound Name1-[2-chloro-5-(trifluoromethyl)phenyl]-4-pyrrolo[2,1-f][1,2,4]triazin-4-ylpyrrole-2-carboxamide
PubChem CID90034309
Molecular FormulaC18H11ClF3N5O
Molecular Weight405.77 g/mol
Exact Mass405.06
IUPAC Name1-[2-chloro-5-(trifluoromethyl)phenyl]-4-pyrrolo[2,1-f][1,2,4]triazin-4-ylpyrrole-2-carboxamide
SMILESNC(=O)c1cc(-c2ncnn3cccc23)cn1-c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C18H11ClF3N5O/c19-12-4-3-11(18(20,21)22)7-14(12)26-8-10(6-15(26)17(23)28)16-13-2-1-5-27(13)25-9-24-16/h1-9H,(H2,23,28)
InChIKeyAQCJUVCWQCRCHB-UHFFFAOYSA-N
XLogP3.96
TPSA78.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.77
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]-4-pyrrolo[2,1-f][1,2,4]triazin-4-ylpyrrole-2-carboxamide?
The IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]-4-pyrrolo[2,1-f][1,2,4]triazin-4-ylpyrrole-2-carboxamide (CID 90034309) is 1-[2-chloro-5-(trifluoromethyl)phenyl]-4-pyrrolo[2,1-f][1,2,4]triazin-4-ylpyrrole-2-carboxamide.
What is the SMILES notation for 1-[2-chloro-5-(trifluoromethyl)phenyl]-4-pyrrolo[2,1-f][1,2,4]triazin-4-ylpyrrole-2-carboxamide?
The canonical SMILES for 1-[2-chloro-5-(trifluoromethyl)phenyl]-4-pyrrolo[2,1-f][1,2,4]triazin-4-ylpyrrole-2-carboxamide is NC(=O)c1cc(-c2ncnn3cccc23)cn1-c1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of 1-[2-chloro-5-(trifluoromethyl)phenyl]-4-pyrrolo[2,1-f][1,2,4]triazin-4-ylpyrrole-2-carboxamide?
The InChIKey is AQCJUVCWQCRCHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClF3N5O/c19-12-4-3-11(18(20,21)22)7-14(12)26-8-10(6-15(26)17(23)28)16-13-2-1-5-27(13)25-9-24-16/h1-9H,(H2,23,28).
What are the key properties of 1-[2-chloro-5-(trifluoromethyl)phenyl]-4-pyrrolo[2,1-f][1,2,4]triazin-4-ylpyrrole-2-carboxamide?
1-[2-chloro-5-(trifluoromethyl)phenyl]-4-pyrrolo[2,1-f][1,2,4]triazin-4-ylpyrrole-2-carboxamide has a molecular weight of 405.77 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-5-(trifluoromethyl)phenyl]-4-pyrrolo[2,1-f][1,2,4]triazin-4-ylpyrrole-2-carboxamide is sourced from PubChem (CID 90034309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).