4-[4-methyl-5-[(2R)-2-[5-(3-methylphenyl)-1,2-oxazol-3-yl]pyrrolidin-1-yl]-1,2,4-triazol-3-yl]-1H-pyridin-2-one

C22H22N6O2 — CID 59006672

IUPAC4-[4-methyl-5-[(2R)-2-[5-(3-methylphenyl)-1,2-oxazol-3-yl]pyrrolidin-1-yl]-1,2,4-triazol-3-yl]-1H-pyridin-2-one
SMILESCc1cccc(-c2cc([C@H]3CCCN3c3nnc(-c4cc[nH]c(=O)c4)n3C)no2)c1
InChIInChI=1S/C22H22N6O2/c1-14-5-3-6-15(11-14)19-13-17(26-30-19)18-7-4-10-28(18)22-25-24-21(27(22)2)16-8-9-23-20(29)12-16/h3,5-6,8-9,11-13,18H,4,7,10H2,1-2H3,(H,23,29)/t18-/m1/s1
InChIKeyPMBFBBIRPJLVCT-GOSISDBHSA-N
MW402.46 g/mol
LogP3.48
Rot. Bonds4

About 4-[4-methyl-5-[(2R)-2-[5-(3-methylphenyl)-1,2-oxazol-3-yl]pyrrolidin-1-yl]-1,2,4-triazol-3-yl]-1H-pyridin-2-one

4-[4-methyl-5-[(2R)-2-[5-(3-methylphenyl)-1,2-oxazol-3-yl]pyrrolidin-1-yl]-1,2,4-triazol-3-yl]-1H-pyridin-2-one (PubChem CID 59006672) has the molecular formula C22H22N6O2 and a molecular weight of 402.46 g/mol. Its IUPAC name is 4-[4-methyl-5-[(2R)-2-[5-(3-methylphenyl)-1,2-oxazol-3-yl]pyrrolidin-1-yl]-1,2,4-triazol-3-yl]-1H-pyridin-2-one.

Molecular Properties

Compound Name4-[4-methyl-5-[(2R)-2-[5-(3-methylphenyl)-1,2-oxazol-3-yl]pyrrolidin-1-yl]-1,2,4-triazol-3-yl]-1H-pyridin-2-one
PubChem CID59006672
Molecular FormulaC22H22N6O2
Molecular Weight402.46 g/mol
Exact Mass402.18
IUPAC Name4-[4-methyl-5-[(2R)-2-[5-(3-methylphenyl)-1,2-oxazol-3-yl]pyrrolidin-1-yl]-1,2,4-triazol-3-yl]-1H-pyridin-2-one
SMILESCc1cccc(-c2cc([C@H]3CCCN3c3nnc(-c4cc[nH]c(=O)c4)n3C)no2)c1
InChIInChI=1S/C22H22N6O2/c1-14-5-3-6-15(11-14)19-13-17(26-30-19)18-7-4-10-28(18)22-25-24-21(27(22)2)16-8-9-23-20(29)12-16/h3,5-6,8-9,11-13,18H,4,7,10H2,1-2H3,(H,23,29)/t18-/m1/s1
InChIKeyPMBFBBIRPJLVCT-GOSISDBHSA-N
XLogP3.48
TPSA92.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[4-methyl-5-[(2R)-2-[5-(3-methylphenyl)-1,2-oxazol-3-yl]pyrrolidin-1-yl]-1,2,4-triazol-3-yl]-1H-pyridin-2-one with MolForge

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Related Compounds

4-[5-[(2R)-2-[5-(3-chlorophenyl)-1,2-oxazol-3-yl]pyrrolidin-1-yl]-4-methyl-1,2,4-triazol-3-yl]-1H-pyridazin-6-one
CID 59006686
5-[5-[(2R)-2-[5-(3-chlorophenyl)-1,2-oxazol-3-yl]pyrrolidin-1-yl]-4-methyl-1,2,4-triazol-3-yl]pyridin-2-amine
CID 25241835
3-[5-(3-chlorophenyl)-1,2-oxazol-3-yl]-4-[4-methyl-5-(2-methyl-4-pyridinyl)-1,2,4-triazol-3-yl]morpholine
CID 11293514
(1R,3R,5R)-3-[5-(3-methylphenyl)-1,2-oxazol-3-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 68910626
2-methyl-1-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]propan-1-one
CID 42765155
[(3R,5R)-3,5-dimethylpiperidin-1-yl]-[5-(3-methylphenyl)-1,2-oxazol-3-yl]methanone
CID 92757207
4-[4-methyl-5-[3-(3-methyl-4-propylpyrrolidin-1-yl)propylsulfanyl]-1,2,4-triazol-3-yl]-1H-pyridin-2-one
CID 126566080
3-(3-methylphenyl)-5-(1-methylsulfonylpyrrolidin-2-yl)-1,2,4-oxadiazole
CID 42765424
N-ethyl-2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
CID 3675967
1-[2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyrrolidin-2-one
CID 78883261
4-(3-methylphenyl)-2-pyrrolidin-1-yl-1H-pyrimidin-6-one
CID 136741001
N,N-dicyclohexyl-5-(3-methylphenyl)-1,2-oxazole-3-carboxamide
CID 57339499

Frequently Asked Questions

What is the IUPAC name of 4-[4-methyl-5-[(2R)-2-[5-(3-methylphenyl)-1,2-oxazol-3-yl]pyrrolidin-1-yl]-1,2,4-triazol-3-yl]-1H-pyridin-2-one?
The IUPAC name of 4-[4-methyl-5-[(2R)-2-[5-(3-methylphenyl)-1,2-oxazol-3-yl]pyrrolidin-1-yl]-1,2,4-triazol-3-yl]-1H-pyridin-2-one (CID 59006672) is 4-[4-methyl-5-[(2R)-2-[5-(3-methylphenyl)-1,2-oxazol-3-yl]pyrrolidin-1-yl]-1,2,4-triazol-3-yl]-1H-pyridin-2-one.
What is the SMILES notation for 4-[4-methyl-5-[(2R)-2-[5-(3-methylphenyl)-1,2-oxazol-3-yl]pyrrolidin-1-yl]-1,2,4-triazol-3-yl]-1H-pyridin-2-one?
The canonical SMILES for 4-[4-methyl-5-[(2R)-2-[5-(3-methylphenyl)-1,2-oxazol-3-yl]pyrrolidin-1-yl]-1,2,4-triazol-3-yl]-1H-pyridin-2-one is Cc1cccc(-c2cc([C@H]3CCCN3c3nnc(-c4cc[nH]c(=O)c4)n3C)no2)c1.
What is the InChIKey of 4-[4-methyl-5-[(2R)-2-[5-(3-methylphenyl)-1,2-oxazol-3-yl]pyrrolidin-1-yl]-1,2,4-triazol-3-yl]-1H-pyridin-2-one?
The InChIKey is PMBFBBIRPJLVCT-GOSISDBHSA-N. The full InChI is InChI=1S/C22H22N6O2/c1-14-5-3-6-15(11-14)19-13-17(26-30-19)18-7-4-10-28(18)22-25-24-21(27(22)2)16-8-9-23-20(29)12-16/h3,5-6,8-9,11-13,18H,4,7,10H2,1-2H3,(H,23,29)/t18-/m1/s1.
What are the key properties of 4-[4-methyl-5-[(2R)-2-[5-(3-methylphenyl)-1,2-oxazol-3-yl]pyrrolidin-1-yl]-1,2,4-triazol-3-yl]-1H-pyridin-2-one?
4-[4-methyl-5-[(2R)-2-[5-(3-methylphenyl)-1,2-oxazol-3-yl]pyrrolidin-1-yl]-1,2,4-triazol-3-yl]-1H-pyridin-2-one has a molecular weight of 402.46 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-methyl-5-[(2R)-2-[5-(3-methylphenyl)-1,2-oxazol-3-yl]pyrrolidin-1-yl]-1,2,4-triazol-3-yl]-1H-pyridin-2-one is sourced from PubChem (CID 59006672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).