3-[3-[(3S)-4,4-dimethyloxolan-3-yl]-7-fluoro-2-[[4-[(2S)-2-methyl-2-(5-methyl-2-pyridinyl)-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]benzimidazol-5-yl]-4H-1,2,4-oxadiazol-5-one

C35H37FN6O5 — CID 178060249

IUPAC3-[3-[(3S)-4,4-dimethyloxolan-3-yl]-7-fluoro-2-[[4-[(2S)-2-methyl-2-(5-methyl-2-pyridinyl)-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]benzimidazol-5-yl]-4H-1,2,4-oxadiazol-5-one
SMILESCc1ccc([C@@]2(C)Oc3cccc(C4CCN(Cc5nc6c(F)cc(-c7noc(=O)[nH]7)cc6n5[C@@H]5COCC5(C)C)CC4)c3O2)nc1
InChIInChI=1S/C35H37FN6O5/c1-20-8-9-27(37-16-20)35(4)45-26-7-5-6-23(31(26)46-35)21-10-12-41(13-11-21)17-29-38-30-24(36)14-22(32-39-33(43)47-40-32)15-25(30)42(29)28-18-44-19-34(28,2)3/h5-9,14-16,21,28H,10-13,17-19H2,1-4H3,(H,39,40,43)/t28-,35+/m1/s1
InChIKeyOVKPWRMUSZYSTA-CVYDZTKKSA-N
MW640.72 g/mol
LogP5.84
Rot. Bonds6

About 3-[3-[(3S)-4,4-dimethyloxolan-3-yl]-7-fluoro-2-[[4-[(2S)-2-methyl-2-(5-methyl-2-pyridinyl)-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]benzimidazol-5-yl]-4H-1,2,4-oxadiazol-5-one

3-[3-[(3S)-4,4-dimethyloxolan-3-yl]-7-fluoro-2-[[4-[(2S)-2-methyl-2-(5-methyl-2-pyridinyl)-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]benzimidazol-5-yl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 178060249) has the molecular formula C35H37FN6O5 and a molecular weight of 640.72 g/mol. Its IUPAC name is 3-[3-[(3S)-4,4-dimethyloxolan-3-yl]-7-fluoro-2-[[4-[(2S)-2-methyl-2-(5-methyl-2-pyridinyl)-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]benzimidazol-5-yl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[3-[(3S)-4,4-dimethyloxolan-3-yl]-7-fluoro-2-[[4-[(2S)-2-methyl-2-(5-methyl-2-pyridinyl)-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]benzimidazol-5-yl]-4H-1,2,4-oxadiazol-5-one
PubChem CID178060249
Molecular FormulaC35H37FN6O5
Molecular Weight640.72 g/mol
Exact Mass640.28
IUPAC Name3-[3-[(3S)-4,4-dimethyloxolan-3-yl]-7-fluoro-2-[[4-[(2S)-2-methyl-2-(5-methyl-2-pyridinyl)-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]benzimidazol-5-yl]-4H-1,2,4-oxadiazol-5-one
SMILESCc1ccc([C@@]2(C)Oc3cccc(C4CCN(Cc5nc6c(F)cc(-c7noc(=O)[nH]7)cc6n5[C@@H]5COCC5(C)C)CC4)c3O2)nc1
InChIInChI=1S/C35H37FN6O5/c1-20-8-9-27(37-16-20)35(4)45-26-7-5-6-23(31(26)46-35)21-10-12-41(13-11-21)17-29-38-30-24(36)14-22(32-39-33(43)47-40-32)15-25(30)42(29)28-18-44-19-34(28,2)3/h5-9,14-16,21,28H,10-13,17-19H2,1-4H3,(H,39,40,43)/t28-,35+/m1/s1
InChIKeyOVKPWRMUSZYSTA-CVYDZTKKSA-N
XLogP5.84
TPSA120.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.72
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 3-[3-[(3S)-4,4-dimethyloxolan-3-yl]-7-fluoro-2-[[4-[(2S)-2-methyl-2-(5-methyl-2-pyridinyl)-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]benzimidazol-5-yl]-4H-1,2,4-oxadiazol-5-one with MolForge

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Related Compounds

4-[2-[[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]-7-fluorobenzimidazol-5-yl]-2,7-dioxa-3,5-diazabicyclo[4.1.0]hept-4-ene
CID 178060222
3-[2-[[4-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-methylbenzimidazol-5-yl]-4H-1,2,4-oxadiazol-5-one;ethane
CID 178060388
3-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methyl-3-(oxetan-2-ylmethyl)imidazol-4-yl]-4H-1,2,4-oxadiazol-5-one
CID 174191288
3-[2-[[6-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-3-azabicyclo[3.1.1]heptan-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-4H-1,2,4-oxadiazol-5-one
CID 178060250
3-[2-[[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-4H-1,2,4-thiadiazol-5-one
CID 178060430
3-fluoro-4-[4-[1-[[3-(2-methoxypropyl)-6-(5-oxo-4H-1,2,4-oxadiazol-3-yl)imidazo[4,5-c]pyridin-2-yl]methyl]piperidin-4-yl]-2-methyl-1,3-benzodioxol-2-yl]benzonitrile
CID 167011363
3-[6-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-7-(oxetan-2-ylmethyl)imidazo[4,5-c]pyridazin-3-yl]-4H-1,2,4-oxadiazol-5-one
CID 167011340
2-[[4-[(2R)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylic acid
CID 167137893
2-[6-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-6-azaspiro[2.5]octan-2-yl]-3-[(3S)-4,4-dimethyloxolan-3-yl]-7-fluorobenzimidazol-5-amine
CID 178060287
3-[2-[[4-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 169090423
7-methoxy-2-[[4-[2-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 175587857
methyl 2-[[4-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylate
CID 167137967

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(3S)-4,4-dimethyloxolan-3-yl]-7-fluoro-2-[[4-[(2S)-2-methyl-2-(5-methyl-2-pyridinyl)-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]benzimidazol-5-yl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[3-[(3S)-4,4-dimethyloxolan-3-yl]-7-fluoro-2-[[4-[(2S)-2-methyl-2-(5-methyl-2-pyridinyl)-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]benzimidazol-5-yl]-4H-1,2,4-oxadiazol-5-one (CID 178060249) is 3-[3-[(3S)-4,4-dimethyloxolan-3-yl]-7-fluoro-2-[[4-[(2S)-2-methyl-2-(5-methyl-2-pyridinyl)-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]benzimidazol-5-yl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[3-[(3S)-4,4-dimethyloxolan-3-yl]-7-fluoro-2-[[4-[(2S)-2-methyl-2-(5-methyl-2-pyridinyl)-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]benzimidazol-5-yl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[3-[(3S)-4,4-dimethyloxolan-3-yl]-7-fluoro-2-[[4-[(2S)-2-methyl-2-(5-methyl-2-pyridinyl)-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]benzimidazol-5-yl]-4H-1,2,4-oxadiazol-5-one is Cc1ccc([C@@]2(C)Oc3cccc(C4CCN(Cc5nc6c(F)cc(-c7noc(=O)[nH]7)cc6n5[C@@H]5COCC5(C)C)CC4)c3O2)nc1.
What is the InChIKey of 3-[3-[(3S)-4,4-dimethyloxolan-3-yl]-7-fluoro-2-[[4-[(2S)-2-methyl-2-(5-methyl-2-pyridinyl)-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]benzimidazol-5-yl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is OVKPWRMUSZYSTA-CVYDZTKKSA-N. The full InChI is InChI=1S/C35H37FN6O5/c1-20-8-9-27(37-16-20)35(4)45-26-7-5-6-23(31(26)46-35)21-10-12-41(13-11-21)17-29-38-30-24(36)14-22(32-39-33(43)47-40-32)15-25(30)42(29)28-18-44-19-34(28,2)3/h5-9,14-16,21,28H,10-13,17-19H2,1-4H3,(H,39,40,43)/t28-,35+/m1/s1.
What are the key properties of 3-[3-[(3S)-4,4-dimethyloxolan-3-yl]-7-fluoro-2-[[4-[(2S)-2-methyl-2-(5-methyl-2-pyridinyl)-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]benzimidazol-5-yl]-4H-1,2,4-oxadiazol-5-one?
3-[3-[(3S)-4,4-dimethyloxolan-3-yl]-7-fluoro-2-[[4-[(2S)-2-methyl-2-(5-methyl-2-pyridinyl)-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]benzimidazol-5-yl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 640.72 g/mol, XLogP of 5.84, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(3S)-4,4-dimethyloxolan-3-yl]-7-fluoro-2-[[4-[(2S)-2-methyl-2-(5-methyl-2-pyridinyl)-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]benzimidazol-5-yl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 178060249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).