1-[6-[2-[[7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethylamino]-3-pyridinyl]-2,2,2-trifluoroethanone

C20H14Cl2F3N7O — CID 71261763

IUPAC1-[6-[2-[[7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethylamino]-3-pyridinyl]-2,2,2-trifluoroethanone
SMILESO=C(c1ccc(NCCNc2nc(-c3ccc(Cl)cc3Cl)cc3ncnn23)nc1)C(F)(F)F
InChIInChI=1S/C20H14Cl2F3N7O/c21-12-2-3-13(14(22)7-12)15-8-17-29-10-30-32(17)19(31-15)27-6-5-26-16-4-1-11(9-28-16)18(33)20(23,24)25/h1-4,7-10H,5-6H2,(H,26,28)(H,27,31)
InChIKeyRLCIROIYNYQGTN-UHFFFAOYSA-N
MW496.28 g/mol
LogP4.76
Rot. Bonds7

About 1-[6-[2-[[7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethylamino]-3-pyridinyl]-2,2,2-trifluoroethanone

1-[6-[2-[[7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethylamino]-3-pyridinyl]-2,2,2-trifluoroethanone (PubChem CID 71261763) has the molecular formula C20H14Cl2F3N7O and a molecular weight of 496.28 g/mol. Its IUPAC name is 1-[6-[2-[[7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethylamino]-3-pyridinyl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[6-[2-[[7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethylamino]-3-pyridinyl]-2,2,2-trifluoroethanone
PubChem CID71261763
Molecular FormulaC20H14Cl2F3N7O
Molecular Weight496.28 g/mol
Exact Mass495.06
IUPAC Name1-[6-[2-[[7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethylamino]-3-pyridinyl]-2,2,2-trifluoroethanone
SMILESO=C(c1ccc(NCCNc2nc(-c3ccc(Cl)cc3Cl)cc3ncnn23)nc1)C(F)(F)F
InChIInChI=1S/C20H14Cl2F3N7O/c21-12-2-3-13(14(22)7-12)15-8-17-29-10-30-32(17)19(31-15)27-6-5-26-16-4-1-11(9-28-16)18(33)20(23,24)25/h1-4,7-10H,5-6H2,(H,26,28)(H,27,31)
InChIKeyRLCIROIYNYQGTN-UHFFFAOYSA-N
XLogP4.76
TPSA97.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.28
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[6-[2-[[7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethylamino]-3-pyridinyl]-2,2,2-trifluoroethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-[[7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethylamino]-3-pyridinyl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[6-[2-[[7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethylamino]-3-pyridinyl]-2,2,2-trifluoroethanone (CID 71261763) is 1-[6-[2-[[7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethylamino]-3-pyridinyl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[6-[2-[[7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethylamino]-3-pyridinyl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[6-[2-[[7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethylamino]-3-pyridinyl]-2,2,2-trifluoroethanone is O=C(c1ccc(NCCNc2nc(-c3ccc(Cl)cc3Cl)cc3ncnn23)nc1)C(F)(F)F.
What is the InChIKey of 1-[6-[2-[[7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethylamino]-3-pyridinyl]-2,2,2-trifluoroethanone?
The InChIKey is RLCIROIYNYQGTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2F3N7O/c21-12-2-3-13(14(22)7-12)15-8-17-29-10-30-32(17)19(31-15)27-6-5-26-16-4-1-11(9-28-16)18(33)20(23,24)25/h1-4,7-10H,5-6H2,(H,26,28)(H,27,31).
What are the key properties of 1-[6-[2-[[7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethylamino]-3-pyridinyl]-2,2,2-trifluoroethanone?
1-[6-[2-[[7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethylamino]-3-pyridinyl]-2,2,2-trifluoroethanone has a molecular weight of 496.28 g/mol, XLogP of 4.76, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-[[7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethylamino]-3-pyridinyl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 71261763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).