[2-chloro-3-(trifluoromethyl)phenyl]-[(1R)-5-(5-fluoropyrimidin-2-yl)-3,4,6,11-tetrazatricyclo[6.2.1.02,6]undeca-2,4-dien-11-yl]methanone

C19H13ClF4N6O — CID 162567769

IUPAC[2-chloro-3-(trifluoromethyl)phenyl]-[(1R)-5-(5-fluoropyrimidin-2-yl)-3,4,6,11-tetrazatricyclo[6.2.1.02,6]undeca-2,4-dien-11-yl]methanone
SMILESO=C(c1cccc(C(F)(F)F)c1Cl)N1C2CC[C@@H]1c1nnc(-c3ncc(F)cn3)n1C2
InChIInChI=1S/C19H13ClF4N6O/c20-14-11(2-1-3-12(14)19(22,23)24)18(31)30-10-4-5-13(30)16-27-28-17(29(16)8-10)15-25-6-9(21)7-26-15/h1-3,6-7,10,13H,4-5,8H2/t10?,13-/m1/s1
InChIKeyPGNGAKNDIHFQII-JLOHTSLTSA-N
MW452.80 g/mol
LogP3.91
Rot. Bonds2

About [2-chloro-3-(trifluoromethyl)phenyl]-[(1R)-5-(5-fluoropyrimidin-2-yl)-3,4,6,11-tetrazatricyclo[6.2.1.02,6]undeca-2,4-dien-11-yl]methanone

[2-chloro-3-(trifluoromethyl)phenyl]-[(1R)-5-(5-fluoropyrimidin-2-yl)-3,4,6,11-tetrazatricyclo[6.2.1.02,6]undeca-2,4-dien-11-yl]methanone (PubChem CID 162567769) has the molecular formula C19H13ClF4N6O and a molecular weight of 452.80 g/mol. Its IUPAC name is [2-chloro-3-(trifluoromethyl)phenyl]-[(1R)-5-(5-fluoropyrimidin-2-yl)-3,4,6,11-tetrazatricyclo[6.2.1.02,6]undeca-2,4-dien-11-yl]methanone.

Molecular Properties

Compound Name[2-chloro-3-(trifluoromethyl)phenyl]-[(1R)-5-(5-fluoropyrimidin-2-yl)-3,4,6,11-tetrazatricyclo[6.2.1.02,6]undeca-2,4-dien-11-yl]methanone
PubChem CID162567769
Molecular FormulaC19H13ClF4N6O
Molecular Weight452.80 g/mol
Exact Mass452.08
IUPAC Name[2-chloro-3-(trifluoromethyl)phenyl]-[(1R)-5-(5-fluoropyrimidin-2-yl)-3,4,6,11-tetrazatricyclo[6.2.1.02,6]undeca-2,4-dien-11-yl]methanone
SMILESO=C(c1cccc(C(F)(F)F)c1Cl)N1C2CC[C@@H]1c1nnc(-c3ncc(F)cn3)n1C2
InChIInChI=1S/C19H13ClF4N6O/c20-14-11(2-1-3-12(14)19(22,23)24)18(31)30-10-4-5-13(30)16-27-28-17(29(16)8-10)15-25-6-9(21)7-26-15/h1-3,6-7,10,13H,4-5,8H2/t10?,13-/m1/s1
InChIKeyPGNGAKNDIHFQII-JLOHTSLTSA-N
XLogP3.91
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.80
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-chloro-3-(trifluoromethyl)phenyl]-[(1R,8R)-5-pyrimidin-2-yl-3,4,6,11-tetrazatricyclo[6.2.1.02,6]undeca-2,4-dien-11-yl]methanone
CID 87056410
[2-chloro-3-(trifluoromethyl)phenyl]-[(1R,8S)-5-pyrimidin-2-yl-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone
CID 90414372
[2-chloro-3-(trifluoromethyl)phenyl]-[(1R,8S)-5-(1,3-thiazol-4-yl)-3,4,6,11-tetrazatricyclo[6.2.1.02,6]undeca-2,4-dien-11-yl]methanone
CID 90414826
[2-chloro-3-(trifluoromethyl)phenyl]-[(1R,8S)-5-pyridin-2-yl-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone
CID 90413982
[5-(5-fluoro-2-pyridinyl)-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]-[2-methyl-3-(trifluoromethyl)phenyl]methanone
CID 134426900
[2-chloro-3-(trifluoromethyl)phenyl]-[5-(3-fluoro-2-pyridinyl)-10-oxa-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone
CID 123572748
[2-methyl-3-(trifluoromethyl)phenyl]-[(1R,8R)-5-pyrazin-2-yl-3,4,6,11-tetrazatricyclo[6.2.1.02,6]undeca-2,4-dien-11-yl]methanone
CID 87057040
[2-chloro-4-fluoro-3-(trifluoromethyl)phenyl]-[(1R,8R)-5-pyridin-2-yl-3,4,6,11-tetrazatricyclo[6.2.1.02,6]undeca-2,4-dien-11-yl]methanone
CID 87056407
[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
(2,4-dichloro-3-fluorophenyl)-[5-(1,3-thiazol-4-yl)-3,4,6,11-tetrazatricyclo[6.2.1.02,6]undeca-2,4-dien-11-yl]methanone
CID 123448232
[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
[2-fluoro-3-(trifluoromethyl)phenyl]-[5-[4-(trifluoromethyl)-2-pyridinyl]-10-oxa-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone
CID 123384148

Frequently Asked Questions

What is the IUPAC name of [2-chloro-3-(trifluoromethyl)phenyl]-[(1R)-5-(5-fluoropyrimidin-2-yl)-3,4,6,11-tetrazatricyclo[6.2.1.02,6]undeca-2,4-dien-11-yl]methanone?
The IUPAC name of [2-chloro-3-(trifluoromethyl)phenyl]-[(1R)-5-(5-fluoropyrimidin-2-yl)-3,4,6,11-tetrazatricyclo[6.2.1.02,6]undeca-2,4-dien-11-yl]methanone (CID 162567769) is [2-chloro-3-(trifluoromethyl)phenyl]-[(1R)-5-(5-fluoropyrimidin-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 [2-chloro-3-(trifluoromethyl)phenyl]-[(1R)-5-(5-fluoropyrimidin-2-yl)-3,4,6,11-tetrazatricyclo[6.2.1.02,6]undeca-2,4-dien-11-yl]methanone?
The canonical SMILES for [2-chloro-3-(trifluoromethyl)phenyl]-[(1R)-5-(5-fluoropyrimidin-2-yl)-3,4,6,11-tetrazatricyclo[6.2.1.02,6]undeca-2,4-dien-11-yl]methanone is O=C(c1cccc(C(F)(F)F)c1Cl)N1C2CC[C@@H]1c1nnc(-c3ncc(F)cn3)n1C2.
What is the InChIKey of [2-chloro-3-(trifluoromethyl)phenyl]-[(1R)-5-(5-fluoropyrimidin-2-yl)-3,4,6,11-tetrazatricyclo[6.2.1.02,6]undeca-2,4-dien-11-yl]methanone?
The InChIKey is PGNGAKNDIHFQII-JLOHTSLTSA-N. The full InChI is InChI=1S/C19H13ClF4N6O/c20-14-11(2-1-3-12(14)19(22,23)24)18(31)30-10-4-5-13(30)16-27-28-17(29(16)8-10)15-25-6-9(21)7-26-15/h1-3,6-7,10,13H,4-5,8H2/t10?,13-/m1/s1.
What are the key properties of [2-chloro-3-(trifluoromethyl)phenyl]-[(1R)-5-(5-fluoropyrimidin-2-yl)-3,4,6,11-tetrazatricyclo[6.2.1.02,6]undeca-2,4-dien-11-yl]methanone?
[2-chloro-3-(trifluoromethyl)phenyl]-[(1R)-5-(5-fluoropyrimidin-2-yl)-3,4,6,11-tetrazatricyclo[6.2.1.02,6]undeca-2,4-dien-11-yl]methanone has a molecular weight of 452.80 g/mol, XLogP of 3.91, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-3-(trifluoromethyl)phenyl]-[(1R)-5-(5-fluoropyrimidin-2-yl)-3,4,6,11-tetrazatricyclo[6.2.1.02,6]undeca-2,4-dien-11-yl]methanone is sourced from PubChem (CID 162567769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).