[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-(5-pyridin-2-yl-3,4,6,11-tetrazatricyclo[6.2.1.02,6]undeca-2,4-dien-11-yl)methanone

C19H14F4N6O — CID 87056724

IUPAC[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-(5-pyridin-2-yl-3,4,6,11-tetrazatricyclo[6.2.1.02,6]undeca-2,4-dien-11-yl)methanone
SMILESO=C(c1ccnc(C(F)(F)F)c1F)N1C2CCC1c1nnc(-c3ccccn3)n1C2
InChIInChI=1S/C19H14F4N6O/c20-14-11(6-8-25-15(14)19(21,22)23)18(30)29-10-4-5-13(29)17-27-26-16(28(17)9-10)12-3-1-2-7-24-12/h1-3,6-8,10,13H,4-5,9H2
InChIKeyGXIZOKBOVMTTMA-UHFFFAOYSA-N
MW418.35 g/mol
LogP3.25
Rot. Bonds2

About [3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-(5-pyridin-2-yl-3,4,6,11-tetrazatricyclo[6.2.1.02,6]undeca-2,4-dien-11-yl)methanone

[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-(5-pyridin-2-yl-3,4,6,11-tetrazatricyclo[6.2.1.02,6]undeca-2,4-dien-11-yl)methanone (PubChem CID 87056724) has the molecular formula C19H14F4N6O and a molecular weight of 418.35 g/mol. Its IUPAC name is [3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-(5-pyridin-2-yl-3,4,6,11-tetrazatricyclo[6.2.1.02,6]undeca-2,4-dien-11-yl)methanone.

Molecular Properties

Compound Name[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-(5-pyridin-2-yl-3,4,6,11-tetrazatricyclo[6.2.1.02,6]undeca-2,4-dien-11-yl)methanone
PubChem CID87056724
Molecular FormulaC19H14F4N6O
Molecular Weight418.35 g/mol
Exact Mass418.12
IUPAC Name[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-(5-pyridin-2-yl-3,4,6,11-tetrazatricyclo[6.2.1.02,6]undeca-2,4-dien-11-yl)methanone
SMILESO=C(c1ccnc(C(F)(F)F)c1F)N1C2CCC1c1nnc(-c3ccccn3)n1C2
InChIInChI=1S/C19H14F4N6O/c20-14-11(6-8-25-15(14)19(21,22)23)18(30)29-10-4-5-13(29)17-27-26-16(28(17)9-10)12-3-1-2-7-24-12/h1-3,6-8,10,13H,4-5,9H2
InChIKeyGXIZOKBOVMTTMA-UHFFFAOYSA-N
XLogP3.25
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.35
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-(5-pyridin-2-yl-3,4,6,11-tetrazatricyclo[6.2.1.02,6]undeca-2,4-dien-11-yl)methanone?
The IUPAC name of [3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-(5-pyridin-2-yl-3,4,6,11-tetrazatricyclo[6.2.1.02,6]undeca-2,4-dien-11-yl)methanone (CID 87056724) is [3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-(5-pyridin-2-yl-3,4,6,11-tetrazatricyclo[6.2.1.02,6]undeca-2,4-dien-11-yl)methanone.
What is the SMILES notation for [3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-(5-pyridin-2-yl-3,4,6,11-tetrazatricyclo[6.2.1.02,6]undeca-2,4-dien-11-yl)methanone?
The canonical SMILES for [3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-(5-pyridin-2-yl-3,4,6,11-tetrazatricyclo[6.2.1.02,6]undeca-2,4-dien-11-yl)methanone is O=C(c1ccnc(C(F)(F)F)c1F)N1C2CCC1c1nnc(-c3ccccn3)n1C2.
What is the InChIKey of [3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-(5-pyridin-2-yl-3,4,6,11-tetrazatricyclo[6.2.1.02,6]undeca-2,4-dien-11-yl)methanone?
The InChIKey is GXIZOKBOVMTTMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F4N6O/c20-14-11(6-8-25-15(14)19(21,22)23)18(30)29-10-4-5-13(29)17-27-26-16(28(17)9-10)12-3-1-2-7-24-12/h1-3,6-8,10,13H,4-5,9H2.
What are the key properties of [3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-(5-pyridin-2-yl-3,4,6,11-tetrazatricyclo[6.2.1.02,6]undeca-2,4-dien-11-yl)methanone?
[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-(5-pyridin-2-yl-3,4,6,11-tetrazatricyclo[6.2.1.02,6]undeca-2,4-dien-11-yl)methanone has a molecular weight of 418.35 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-(5-pyridin-2-yl-3,4,6,11-tetrazatricyclo[6.2.1.02,6]undeca-2,4-dien-11-yl)methanone is sourced from PubChem (CID 87056724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).