[3-chloro-2-(trifluoromethyl)-4-pyridinyl]-(5-pyridin-2-yl-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl)methanone

C20H16ClF3N6O — CID 90414381

IUPAC[3-chloro-2-(trifluoromethyl)-4-pyridinyl]-(5-pyridin-2-yl-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl)methanone
SMILESO=C(c1ccnc(C(F)(F)F)c1Cl)N1C2CCCC1c1nnc(-c3ccccn3)n1C2
InChIInChI=1S/C20H16ClF3N6O/c21-15-12(7-9-26-16(15)20(22,23)24)19(31)30-11-4-3-6-14(30)18-28-27-17(29(18)10-11)13-5-1-2-8-25-13/h1-2,5,7-9,11,14H,3-4,6,10H2
InChIKeyKUKNODUFIBPIAZ-UHFFFAOYSA-N
MW448.84 g/mol
LogP4.16
Rot. Bonds2

About [3-chloro-2-(trifluoromethyl)-4-pyridinyl]-(5-pyridin-2-yl-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl)methanone

[3-chloro-2-(trifluoromethyl)-4-pyridinyl]-(5-pyridin-2-yl-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl)methanone (PubChem CID 90414381) has the molecular formula C20H16ClF3N6O and a molecular weight of 448.84 g/mol. Its IUPAC name is [3-chloro-2-(trifluoromethyl)-4-pyridinyl]-(5-pyridin-2-yl-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl)methanone.

Molecular Properties

Compound Name[3-chloro-2-(trifluoromethyl)-4-pyridinyl]-(5-pyridin-2-yl-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl)methanone
PubChem CID90414381
Molecular FormulaC20H16ClF3N6O
Molecular Weight448.84 g/mol
Exact Mass448.10
IUPAC Name[3-chloro-2-(trifluoromethyl)-4-pyridinyl]-(5-pyridin-2-yl-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl)methanone
SMILESO=C(c1ccnc(C(F)(F)F)c1Cl)N1C2CCCC1c1nnc(-c3ccccn3)n1C2
InChIInChI=1S/C20H16ClF3N6O/c21-15-12(7-9-26-16(15)20(22,23)24)19(31)30-11-4-3-6-14(30)18-28-27-17(29(18)10-11)13-5-1-2-8-25-13/h1-2,5,7-9,11,14H,3-4,6,10H2
InChIKeyKUKNODUFIBPIAZ-UHFFFAOYSA-N
XLogP4.16
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.84
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [3-chloro-2-(trifluoromethyl)-4-pyridinyl]-(5-pyridin-2-yl-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-chloro-2-(trifluoromethyl)-4-pyridinyl]-(5-pyridin-2-yl-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl)methanone?
The IUPAC name of [3-chloro-2-(trifluoromethyl)-4-pyridinyl]-(5-pyridin-2-yl-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl)methanone (CID 90414381) is [3-chloro-2-(trifluoromethyl)-4-pyridinyl]-(5-pyridin-2-yl-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl)methanone.
What is the SMILES notation for [3-chloro-2-(trifluoromethyl)-4-pyridinyl]-(5-pyridin-2-yl-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl)methanone?
The canonical SMILES for [3-chloro-2-(trifluoromethyl)-4-pyridinyl]-(5-pyridin-2-yl-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)c1Cl)N1C2CCCC1c1nnc(-c3ccccn3)n1C2.
What is the InChIKey of [3-chloro-2-(trifluoromethyl)-4-pyridinyl]-(5-pyridin-2-yl-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl)methanone?
The InChIKey is KUKNODUFIBPIAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF3N6O/c21-15-12(7-9-26-16(15)20(22,23)24)19(31)30-11-4-3-6-14(30)18-28-27-17(29(18)10-11)13-5-1-2-8-25-13/h1-2,5,7-9,11,14H,3-4,6,10H2.
What are the key properties of [3-chloro-2-(trifluoromethyl)-4-pyridinyl]-(5-pyridin-2-yl-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl)methanone?
[3-chloro-2-(trifluoromethyl)-4-pyridinyl]-(5-pyridin-2-yl-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl)methanone has a molecular weight of 448.84 g/mol, XLogP of 4.16, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-2-(trifluoromethyl)-4-pyridinyl]-(5-pyridin-2-yl-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl)methanone is sourced from PubChem (CID 90414381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).