2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-7-(trifluoromethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one

C20H22F3N5O2 — CID 155596974

IUPAC2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-7-(trifluoromethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one
SMILESCn1cnnc1CC1(c2cccc(N3CC4C(C(F)(F)F)CCN4C3=O)c2)COC1
InChIInChI=1S/C20H22F3N5O2/c1-26-12-24-25-17(26)8-19(10-30-11-19)13-3-2-4-14(7-13)28-9-16-15(20(21,22)23)5-6-27(16)18(28)29/h2-4,7,12,15-16H,5-6,8-11H2,1H3
InChIKeySNCJDZCFJWNRNU-UHFFFAOYSA-N
MW421.42 g/mol
LogP2.52
Rot. Bonds4

About 2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-7-(trifluoromethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one

2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-7-(trifluoromethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one (PubChem CID 155596974) has the molecular formula C20H22F3N5O2 and a molecular weight of 421.42 g/mol. Its IUPAC name is 2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-7-(trifluoromethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one.

Molecular Properties

Compound Name2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-7-(trifluoromethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one
PubChem CID155596974
Molecular FormulaC20H22F3N5O2
Molecular Weight421.42 g/mol
Exact Mass421.17
IUPAC Name2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-7-(trifluoromethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one
SMILESCn1cnnc1CC1(c2cccc(N3CC4C(C(F)(F)F)CCN4C3=O)c2)COC1
InChIInChI=1S/C20H22F3N5O2/c1-26-12-24-25-17(26)8-19(10-30-11-19)13-3-2-4-14(7-13)28-9-16-15(20(21,22)23)5-6-27(16)18(28)29/h2-4,7,12,15-16H,5-6,8-11H2,1H3
InChIKeySNCJDZCFJWNRNU-UHFFFAOYSA-N
XLogP2.52
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.42
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-7-(trifluoromethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one with MolForge

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Related Compounds

Cbl-b-IN-12
CID 166079710
6-[(4-Fluoro-4-methylpiperidin-1-yl)methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-8-(trifluoromethyl)-1,5-dihydroimidazo[1,5-a]pyridin-3-one
CID 177642976
Tert-butyl 3-[2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]pyrrolidine-1-carboxylate
CID 166078763
2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
CID 166078784
6-[(1R)-1-(3-azabicyclo[3.1.0]hexan-3-yl)ethyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
CID 166078785
2-[3-[3-[(4-Methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridine-6-carbaldehyde
CID 166078792
6-[[(3S)-3-fluoropiperidin-1-yl]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
CID 166078796
6-[[(3R)-3-methoxypiperidin-1-yl]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
CID 166078802
2-[3-[3-(4-Methyl-1,2,4-triazol-3-yl)oxetan-3-yl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridine-6-carbaldehyde
CID 166078806
6-[[[(2R)-2-methoxypropyl]amino]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
CID 166078823
6-[(1S)-1-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-2-[3-[3-methoxy-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
CID 166078826
N-methyl-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridine-6-sulfonamide
CID 166078833

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-7-(trifluoromethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one?
The IUPAC name of 2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-7-(trifluoromethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one (CID 155596974) is 2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-7-(trifluoromethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one.
What is the SMILES notation for 2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-7-(trifluoromethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one?
The canonical SMILES for 2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-7-(trifluoromethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one is Cn1cnnc1CC1(c2cccc(N3CC4C(C(F)(F)F)CCN4C3=O)c2)COC1.
What is the InChIKey of 2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-7-(trifluoromethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one?
The InChIKey is SNCJDZCFJWNRNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N5O2/c1-26-12-24-25-17(26)8-19(10-30-11-19)13-3-2-4-14(7-13)28-9-16-15(20(21,22)23)5-6-27(16)18(28)29/h2-4,7,12,15-16H,5-6,8-11H2,1H3.
What are the key properties of 2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-7-(trifluoromethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one?
2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-7-(trifluoromethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one has a molecular weight of 421.42 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-7-(trifluoromethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one is sourced from PubChem (CID 155596974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).