1-[4-[(2-chloro-4-pyridinyl)amino]-2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]ethanone

C19H12ClF3N6O — CID 135271431

IUPAC1-[4-[(2-chloro-4-pyridinyl)amino]-2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]ethanone
SMILESCC(=O)c1ccn2nc(-c3cccc(C(F)(F)F)n3)nc(Nc3ccnc(Cl)c3)c12
InChIInChI=1S/C19H12ClF3N6O/c1-10(30)12-6-8-29-16(12)18(25-11-5-7-24-15(20)9-11)27-17(28-29)13-3-2-4-14(26-13)19(21,22)23/h2-9H,1H3,(H,24,25,27,28)
InChIKeyDWPHTQZBJUZYRR-UHFFFAOYSA-N
MW432.79 g/mol
LogP4.80
Rot. Bonds4

About 1-[4-[(2-chloro-4-pyridinyl)amino]-2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]ethanone

1-[4-[(2-chloro-4-pyridinyl)amino]-2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]ethanone (PubChem CID 135271431) has the molecular formula C19H12ClF3N6O and a molecular weight of 432.79 g/mol. Its IUPAC name is 1-[4-[(2-chloro-4-pyridinyl)amino]-2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(2-chloro-4-pyridinyl)amino]-2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]ethanone
PubChem CID135271431
Molecular FormulaC19H12ClF3N6O
Molecular Weight432.79 g/mol
Exact Mass432.07
IUPAC Name1-[4-[(2-chloro-4-pyridinyl)amino]-2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]ethanone
SMILESCC(=O)c1ccn2nc(-c3cccc(C(F)(F)F)n3)nc(Nc3ccnc(Cl)c3)c12
InChIInChI=1S/C19H12ClF3N6O/c1-10(30)12-6-8-29-16(12)18(25-11-5-7-24-15(20)9-11)27-17(28-29)13-3-2-4-14(26-13)19(21,22)23/h2-9H,1H3,(H,24,25,27,28)
InChIKeyDWPHTQZBJUZYRR-UHFFFAOYSA-N
XLogP4.80
TPSA85.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.79
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-chloro-4-pyridinyl)amino]-2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]ethanone?
The IUPAC name of 1-[4-[(2-chloro-4-pyridinyl)amino]-2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]ethanone (CID 135271431) is 1-[4-[(2-chloro-4-pyridinyl)amino]-2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]ethanone.
What is the SMILES notation for 1-[4-[(2-chloro-4-pyridinyl)amino]-2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]ethanone?
The canonical SMILES for 1-[4-[(2-chloro-4-pyridinyl)amino]-2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]ethanone is CC(=O)c1ccn2nc(-c3cccc(C(F)(F)F)n3)nc(Nc3ccnc(Cl)c3)c12.
What is the InChIKey of 1-[4-[(2-chloro-4-pyridinyl)amino]-2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]ethanone?
The InChIKey is DWPHTQZBJUZYRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClF3N6O/c1-10(30)12-6-8-29-16(12)18(25-11-5-7-24-15(20)9-11)27-17(28-29)13-3-2-4-14(26-13)19(21,22)23/h2-9H,1H3,(H,24,25,27,28).
What are the key properties of 1-[4-[(2-chloro-4-pyridinyl)amino]-2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]ethanone?
1-[4-[(2-chloro-4-pyridinyl)amino]-2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]ethanone has a molecular weight of 432.79 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-chloro-4-pyridinyl)amino]-2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]ethanone is sourced from PubChem (CID 135271431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).