[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-[5-[4-(trifluoromethoxy)-2-pyridinyl]-10-oxa-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone

C20H13F7N6O3 — CID 123543562

IUPAC[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-[5-[4-(trifluoromethoxy)-2-pyridinyl]-10-oxa-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone
SMILESO=C(c1ccnc(C(F)(F)F)c1F)N1C2COCC1c1nnc(-c3cc(OC(F)(F)F)ccn3)n1C2
InChIInChI=1S/C20H13F7N6O3/c21-14-11(2-4-29-15(14)19(22,23)24)18(34)33-9-6-32-16(30-31-17(32)13(33)8-35-7-9)12-5-10(1-3-28-12)36-20(25,26)27/h1-5,9,13H,6-8H2
InChIKeyUNNCUHCAVNCTFJ-UHFFFAOYSA-N
MW518.35 g/mol
LogP3.39
Rot. Bonds3

About [3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-[5-[4-(trifluoromethoxy)-2-pyridinyl]-10-oxa-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone

[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-[5-[4-(trifluoromethoxy)-2-pyridinyl]-10-oxa-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone (PubChem CID 123543562) has the molecular formula C20H13F7N6O3 and a molecular weight of 518.35 g/mol. Its IUPAC name is [3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-[5-[4-(trifluoromethoxy)-2-pyridinyl]-10-oxa-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone.

Molecular Properties

Compound Name[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-[5-[4-(trifluoromethoxy)-2-pyridinyl]-10-oxa-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone
PubChem CID123543562
Molecular FormulaC20H13F7N6O3
Molecular Weight518.35 g/mol
Exact Mass518.09
IUPAC Name[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-[5-[4-(trifluoromethoxy)-2-pyridinyl]-10-oxa-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone
SMILESO=C(c1ccnc(C(F)(F)F)c1F)N1C2COCC1c1nnc(-c3cc(OC(F)(F)F)ccn3)n1C2
InChIInChI=1S/C20H13F7N6O3/c21-14-11(2-4-29-15(14)19(22,23)24)18(34)33-9-6-32-16(30-31-17(32)13(33)8-35-7-9)12-5-10(1-3-28-12)36-20(25,26)27/h1-5,9,13H,6-8H2
InChIKeyUNNCUHCAVNCTFJ-UHFFFAOYSA-N
XLogP3.39
TPSA95.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.35
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-[5-[4-(trifluoromethoxy)-2-pyridinyl]-10-oxa-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-[5-[4-(trifluoromethoxy)-2-pyridinyl]-10-oxa-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone?
The IUPAC name of [3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-[5-[4-(trifluoromethoxy)-2-pyridinyl]-10-oxa-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone (CID 123543562) is [3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-[5-[4-(trifluoromethoxy)-2-pyridinyl]-10-oxa-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone.
What is the SMILES notation for [3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-[5-[4-(trifluoromethoxy)-2-pyridinyl]-10-oxa-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone?
The canonical SMILES for [3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-[5-[4-(trifluoromethoxy)-2-pyridinyl]-10-oxa-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone is O=C(c1ccnc(C(F)(F)F)c1F)N1C2COCC1c1nnc(-c3cc(OC(F)(F)F)ccn3)n1C2.
What is the InChIKey of [3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-[5-[4-(trifluoromethoxy)-2-pyridinyl]-10-oxa-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone?
The InChIKey is UNNCUHCAVNCTFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F7N6O3/c21-14-11(2-4-29-15(14)19(22,23)24)18(34)33-9-6-32-16(30-31-17(32)13(33)8-35-7-9)12-5-10(1-3-28-12)36-20(25,26)27/h1-5,9,13H,6-8H2.
What are the key properties of [3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-[5-[4-(trifluoromethoxy)-2-pyridinyl]-10-oxa-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone?
[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-[5-[4-(trifluoromethoxy)-2-pyridinyl]-10-oxa-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone has a molecular weight of 518.35 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-[5-[4-(trifluoromethoxy)-2-pyridinyl]-10-oxa-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone is sourced from PubChem (CID 123543562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).