[(1R,9S)-4-methyl-6-pyrazin-2-yl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]-[2-methyl-3-(trifluoromethyl)phenyl]methanone

C24H22F3N5O — CID 118949212

IUPAC[(1R,9S)-4-methyl-6-pyrazin-2-yl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]-[2-methyl-3-(trifluoromethyl)phenyl]methanone
SMILESCc1nc(-c2cnccn2)c2c(n1)[C@H]1CCC[C@@H](C2)N1C(=O)c1cccc(C(F)(F)F)c1C
InChIInChI=1S/C24H22F3N5O/c1-13-16(6-4-7-18(13)24(25,26)27)23(33)32-15-5-3-8-20(32)22-17(11-15)21(30-14(2)31-22)19-12-28-9-10-29-19/h4,6-7,9-10,12,15,20H,3,5,8,11H2,1-2H3/t15-,20+/m0/s1
InChIKeyXWNYDEYWWOUJID-MGPUTAFESA-N
MW453.47 g/mol
LogP4.86
Rot. Bonds2

About [(1R,9S)-4-methyl-6-pyrazin-2-yl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]-[2-methyl-3-(trifluoromethyl)phenyl]methanone

[(1R,9S)-4-methyl-6-pyrazin-2-yl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]-[2-methyl-3-(trifluoromethyl)phenyl]methanone (PubChem CID 118949212) has the molecular formula C24H22F3N5O and a molecular weight of 453.47 g/mol. Its IUPAC name is [(1R,9S)-4-methyl-6-pyrazin-2-yl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]-[2-methyl-3-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[(1R,9S)-4-methyl-6-pyrazin-2-yl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]-[2-methyl-3-(trifluoromethyl)phenyl]methanone
PubChem CID118949212
Molecular FormulaC24H22F3N5O
Molecular Weight453.47 g/mol
Exact Mass453.18
IUPAC Name[(1R,9S)-4-methyl-6-pyrazin-2-yl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]-[2-methyl-3-(trifluoromethyl)phenyl]methanone
SMILESCc1nc(-c2cnccn2)c2c(n1)[C@H]1CCC[C@@H](C2)N1C(=O)c1cccc(C(F)(F)F)c1C
InChIInChI=1S/C24H22F3N5O/c1-13-16(6-4-7-18(13)24(25,26)27)23(33)32-15-5-3-8-20(32)22-17(11-15)21(30-14(2)31-22)19-12-28-9-10-29-19/h4,6-7,9-10,12,15,20H,3,5,8,11H2,1-2H3/t15-,20+/m0/s1
InChIKeyXWNYDEYWWOUJID-MGPUTAFESA-N
XLogP4.86
TPSA71.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.47
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(1R,9S)-4-methyl-6-pyrazin-2-yl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]-[2-methyl-3-(trifluoromethyl)phenyl]methanone with MolForge

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Related Compounds

[2-chloro-3-(trifluoromethyl)phenyl]-[6-(1H-imidazol-2-yl)-4-methyl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone
CID 118949797
[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-methyl-3-(trifluoromethyl)phenyl]-[(1R,9R,10S,12R)-4,10,12-trimethyl-6-pyrimidin-2-yl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone
CID 137396144
(2,3-dichlorophenyl)-[(1R,9S)-4-methyl-6-(1H-pyrazol-5-yl)-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone
CID 118949375
[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-4-fluorophenyl)-[(1S,9R)-6-(4-fluorophenyl)-4-methyl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone
CID 118949310
(2,3-dichloro-4-fluorophenyl)-[(1R,9S)-4-methyl-6-(1H-pyrazol-5-yl)-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone
CID 118950257
[2-imino-3-(6-methylpyridine-2-carboximidoyl)-3,9-diazabicyclo[3.3.1]nonan-9-yl]-[2-methyl-3-(trifluoromethyl)phenyl]methanone
CID 134426968
[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
(2,6-dimethylpiperidin-1-yl)-[2-fluoro-3-(trifluoromethyl)phenyl]methanone
CID 79883718
(1R,9S,12R)-4,12-dimethyl-6-pyrazin-2-yl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene
CID 137396683

Frequently Asked Questions

What is the IUPAC name of [(1R,9S)-4-methyl-6-pyrazin-2-yl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]-[2-methyl-3-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [(1R,9S)-4-methyl-6-pyrazin-2-yl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]-[2-methyl-3-(trifluoromethyl)phenyl]methanone (CID 118949212) is [(1R,9S)-4-methyl-6-pyrazin-2-yl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]-[2-methyl-3-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [(1R,9S)-4-methyl-6-pyrazin-2-yl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]-[2-methyl-3-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [(1R,9S)-4-methyl-6-pyrazin-2-yl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]-[2-methyl-3-(trifluoromethyl)phenyl]methanone is Cc1nc(-c2cnccn2)c2c(n1)[C@H]1CCC[C@@H](C2)N1C(=O)c1cccc(C(F)(F)F)c1C.
What is the InChIKey of [(1R,9S)-4-methyl-6-pyrazin-2-yl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]-[2-methyl-3-(trifluoromethyl)phenyl]methanone?
The InChIKey is XWNYDEYWWOUJID-MGPUTAFESA-N. The full InChI is InChI=1S/C24H22F3N5O/c1-13-16(6-4-7-18(13)24(25,26)27)23(33)32-15-5-3-8-20(32)22-17(11-15)21(30-14(2)31-22)19-12-28-9-10-29-19/h4,6-7,9-10,12,15,20H,3,5,8,11H2,1-2H3/t15-,20+/m0/s1.
What are the key properties of [(1R,9S)-4-methyl-6-pyrazin-2-yl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]-[2-methyl-3-(trifluoromethyl)phenyl]methanone?
[(1R,9S)-4-methyl-6-pyrazin-2-yl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]-[2-methyl-3-(trifluoromethyl)phenyl]methanone has a molecular weight of 453.47 g/mol, XLogP of 4.86, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,9S)-4-methyl-6-pyrazin-2-yl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]-[2-methyl-3-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 118949212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).