[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

C22H19F4N5O — CID 134426900

IUPAC[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
SMILESCc1c(C(=O)N2C3CCCC2c2nnc(-c4ccc(F)cn4)n2C3)cccc1C(F)(F)F
InChIInChI=1S/C22H19F4N5O/c1-12-15(5-3-6-16(12)22(24,25)26)21(32)31-14-4-2-7-18(31)20-29-28-19(30(20)11-14)17-9-8-13(23)10-27-17/h3,5-6,8-10,14,18H,2,4,7,11H2,1H3
InChIKeyQGZOAYBMDUQFOM-UHFFFAOYSA-N
MW445.42 g/mol
LogP4.56
Rot. Bonds2

About [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

[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 (PubChem CID 134426900) has the molecular formula C22H19F4N5O and a molecular weight of 445.42 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID134426900
Molecular FormulaC22H19F4N5O
Molecular Weight445.42 g/mol
Exact Mass445.15
IUPAC Name[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
SMILESCc1c(C(=O)N2C3CCCC2c2nnc(-c4ccc(F)cn4)n2C3)cccc1C(F)(F)F
InChIInChI=1S/C22H19F4N5O/c1-12-15(5-3-6-16(12)22(24,25)26)21(32)31-14-4-2-7-18(31)20-29-28-19(30(20)11-14)17-9-8-13(23)10-27-17/h3,5-6,8-10,14,18H,2,4,7,11H2,1H3
InChIKeyQGZOAYBMDUQFOM-UHFFFAOYSA-N
XLogP4.56
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.42
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [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 with MolForge

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Related Compounds

[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-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
[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)-5-(5-fluoropyrimidin-2-yl)-3,4,6,11-tetrazatricyclo[6.2.1.02,6]undeca-2,4-dien-11-yl]methanone
CID 162567769
(2-fluoro-3-methylphenyl)-[(1S,8R)-5-(5-fluoro-2-pyridinyl)-10-oxa-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone
CID 90442656
[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-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,8R)-5-pyrimidin-2-yl-3,4,6,11-tetrazatricyclo[6.2.1.02,6]undeca-2,4-dien-11-yl]methanone
CID 87056410
(2,3-dichloro-4-fluorophenyl)-[(1S,8R)-5-(5-fluoro-2-pyridinyl)-10-oxa-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone
CID 90413588
[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-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
[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 [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is Cc1c(C(=O)N2C3CCCC2c2nnc(-c4ccc(F)cn4)n2C3)cccc1C(F)(F)F.
What is the InChIKey of [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?
The InChIKey is QGZOAYBMDUQFOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F4N5O/c1-12-15(5-3-6-16(12)22(24,25)26)21(32)31-14-4-2-7-18(31)20-29-28-19(30(20)11-14)17-9-8-13(23)10-27-17/h3,5-6,8-10,14,18H,2,4,7,11H2,1H3.
What are the key properties of [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?
[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 has a molecular weight of 445.42 g/mol, XLogP of 4.56, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 134426900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).