[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

C20H17F3N6O — CID 87057040

IUPAC[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
SMILESCc1c(C(=O)N2[C@@H]3CC[C@@H]2c2nnc(-c4cnccn4)n2C3)cccc1C(F)(F)F
InChIInChI=1S/C20H17F3N6O/c1-11-13(3-2-4-14(11)20(21,22)23)19(30)29-12-5-6-16(29)18-27-26-17(28(18)10-12)15-9-24-7-8-25-15/h2-4,7-9,12,16H,5-6,10H2,1H3/t12-,16-/m1/s1
InChIKeyAKMANLRPTUCCBN-MLGOLLRUSA-N
MW414.39 g/mol
LogP3.42
Rot. Bonds2

About [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

[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 (PubChem CID 87057040) has the molecular formula C20H17F3N6O and a molecular weight of 414.39 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID87057040
Molecular FormulaC20H17F3N6O
Molecular Weight414.39 g/mol
Exact Mass414.14
IUPAC Name[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
SMILESCc1c(C(=O)N2[C@@H]3CC[C@@H]2c2nnc(-c4cnccn4)n2C3)cccc1C(F)(F)F
InChIInChI=1S/C20H17F3N6O/c1-11-13(3-2-4-14(11)20(21,22)23)19(30)29-12-5-6-16(29)18-27-26-17(28(18)10-12)15-9-24-7-8-25-15/h2-4,7-9,12,16H,5-6,10H2,1H3/t12-,16-/m1/s1
InChIKeyAKMANLRPTUCCBN-MLGOLLRUSA-N
XLogP3.42
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.39
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [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 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 [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is Cc1c(C(=O)N2[C@@H]3CC[C@@H]2c2nnc(-c4cnccn4)n2C3)cccc1C(F)(F)F.
What is the InChIKey of [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?
The InChIKey is AKMANLRPTUCCBN-MLGOLLRUSA-N. The full InChI is InChI=1S/C20H17F3N6O/c1-11-13(3-2-4-14(11)20(21,22)23)19(30)29-12-5-6-16(29)18-27-26-17(28(18)10-12)15-9-24-7-8-25-15/h2-4,7-9,12,16H,5-6,10H2,1H3/t12-,16-/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 414.39 g/mol, XLogP of 3.42, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 87057040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).