2-[4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-1-[4-(1,2,4-triazol-4-yl)-2-pyridinyl]ethanone

C25H22F3N7O — CID 165374322

IUPAC2-[4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-1-[4-(1,2,4-triazol-4-yl)-2-pyridinyl]ethanone
SMILESCn1nc2c(c1-c1cc(F)c(F)c(F)c1)CC1CCCC2N1CC(=O)c1cc(-n2cnnc2)ccn1
InChIInChI=1S/C25H22F3N7O/c1-33-25(14-7-18(26)23(28)19(27)8-14)17-9-16-3-2-4-21(24(17)32-33)35(16)11-22(36)20-10-15(5-6-29-20)34-12-30-31-13-34/h5-8,10,12-13,16,21H,2-4,9,11H2,1H3
InChIKeyUQVDZMQECSFUFE-UHFFFAOYSA-N
MW493.49 g/mol
LogP3.81
Rot. Bonds5

About 2-[4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-1-[4-(1,2,4-triazol-4-yl)-2-pyridinyl]ethanone

2-[4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-1-[4-(1,2,4-triazol-4-yl)-2-pyridinyl]ethanone (PubChem CID 165374322) has the molecular formula C25H22F3N7O and a molecular weight of 493.49 g/mol. Its IUPAC name is 2-[4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-1-[4-(1,2,4-triazol-4-yl)-2-pyridinyl]ethanone.

Molecular Properties

Compound Name2-[4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-1-[4-(1,2,4-triazol-4-yl)-2-pyridinyl]ethanone
PubChem CID165374322
Molecular FormulaC25H22F3N7O
Molecular Weight493.49 g/mol
Exact Mass493.18
IUPAC Name2-[4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-1-[4-(1,2,4-triazol-4-yl)-2-pyridinyl]ethanone
SMILESCn1nc2c(c1-c1cc(F)c(F)c(F)c1)CC1CCCC2N1CC(=O)c1cc(-n2cnnc2)ccn1
InChIInChI=1S/C25H22F3N7O/c1-33-25(14-7-18(26)23(28)19(27)8-14)17-9-16-3-2-4-21(24(17)32-33)35(16)11-22(36)20-10-15(5-6-29-20)34-12-30-31-13-34/h5-8,10,12-13,16,21H,2-4,9,11H2,1H3
InChIKeyUQVDZMQECSFUFE-UHFFFAOYSA-N
XLogP3.81
TPSA81.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.49
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 2-[4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-1-[4-(1,2,4-triazol-4-yl)-2-pyridinyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-fluoro-5-(1,2,4-triazol-4-yl)phenyl]-[(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone
CID 146454976
[3-methyl-5-(1,2,4-triazol-4-yl)phenyl]-[4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone
CID 146480788
[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-[5-(1,2,4-triazol-4-yl)-3-pyridinyl]methanol
CID 170125935
[4-fluoro-2-(triazol-2-yl)phenyl]-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone
CID 146480438
(1-methylpyrazolo[3,4-b]pyridin-4-yl)-[(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone
CID 146454927
[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-pyrazolo[1,5-a]pyridin-5-ylmethanone
CID 146480432
[4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-([1,2,4]triazolo[1,5-a]pyridin-7-yl)methanone
CID 153470505
[(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-([1,2,4]triazolo[4,3-a]pyridin-7-yl)methanone
CID 146454903
(1-methylpyrrolo[2,3-b]pyridin-3-yl)-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone
CID 146480577
(7-methylpyrazolo[1,5-a]pyrimidin-6-yl)-[(1R,8S)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone
CID 146480515
[(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-[3-(triazol-2-yl)-2-pyridinyl]methanone
CID 146454789
(5-ethyl-1-phenyl-1,2,4-triazol-3-yl)-[(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone
CID 146455023

Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-1-[4-(1,2,4-triazol-4-yl)-2-pyridinyl]ethanone?
The IUPAC name of 2-[4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-1-[4-(1,2,4-triazol-4-yl)-2-pyridinyl]ethanone (CID 165374322) is 2-[4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-1-[4-(1,2,4-triazol-4-yl)-2-pyridinyl]ethanone.
What is the SMILES notation for 2-[4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-1-[4-(1,2,4-triazol-4-yl)-2-pyridinyl]ethanone?
The canonical SMILES for 2-[4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-1-[4-(1,2,4-triazol-4-yl)-2-pyridinyl]ethanone is Cn1nc2c(c1-c1cc(F)c(F)c(F)c1)CC1CCCC2N1CC(=O)c1cc(-n2cnnc2)ccn1.
What is the InChIKey of 2-[4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-1-[4-(1,2,4-triazol-4-yl)-2-pyridinyl]ethanone?
The InChIKey is UQVDZMQECSFUFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N7O/c1-33-25(14-7-18(26)23(28)19(27)8-14)17-9-16-3-2-4-21(24(17)32-33)35(16)11-22(36)20-10-15(5-6-29-20)34-12-30-31-13-34/h5-8,10,12-13,16,21H,2-4,9,11H2,1H3.
What are the key properties of 2-[4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-1-[4-(1,2,4-triazol-4-yl)-2-pyridinyl]ethanone?
2-[4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-1-[4-(1,2,4-triazol-4-yl)-2-pyridinyl]ethanone has a molecular weight of 493.49 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-1-[4-(1,2,4-triazol-4-yl)-2-pyridinyl]ethanone is sourced from PubChem (CID 165374322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).