(2R)-2-[1-(difluoromethyl)benzimidazol-2-yl]-3-(4,5-dimethylthiophen-3-yl)-3-oxopropanenitrile

C17H13F2N3OS — CID 124615155

IUPAC(2R)-2-[1-(difluoromethyl)benzimidazol-2-yl]-3-(4,5-dimethylthiophen-3-yl)-3-oxopropanenitrile
SMILESCc1scc(C(=O)[C@H](C#N)c2nc3ccccc3n2C(F)F)c1C
InChIInChI=1S/C17H13F2N3OS/c1-9-10(2)24-8-12(9)15(23)11(7-20)16-21-13-5-3-4-6-14(13)22(16)17(18)19/h3-6,8,11,17H,1-2H3/t11-/m0/s1
InChIKeyJXPGVSNWMPICHB-NSHDSACASA-N
MW345.37 g/mol
LogP4.60
Rot. Bonds4

About (2R)-2-[1-(difluoromethyl)benzimidazol-2-yl]-3-(4,5-dimethylthiophen-3-yl)-3-oxopropanenitrile

(2R)-2-[1-(difluoromethyl)benzimidazol-2-yl]-3-(4,5-dimethylthiophen-3-yl)-3-oxopropanenitrile (PubChem CID 124615155) has the molecular formula C17H13F2N3OS and a molecular weight of 345.37 g/mol. Its IUPAC name is (2R)-2-[1-(difluoromethyl)benzimidazol-2-yl]-3-(4,5-dimethylthiophen-3-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name(2R)-2-[1-(difluoromethyl)benzimidazol-2-yl]-3-(4,5-dimethylthiophen-3-yl)-3-oxopropanenitrile
PubChem CID124615155
Molecular FormulaC17H13F2N3OS
Molecular Weight345.37 g/mol
Exact Mass345.07
IUPAC Name(2R)-2-[1-(difluoromethyl)benzimidazol-2-yl]-3-(4,5-dimethylthiophen-3-yl)-3-oxopropanenitrile
SMILESCc1scc(C(=O)[C@H](C#N)c2nc3ccccc3n2C(F)F)c1C
InChIInChI=1S/C17H13F2N3OS/c1-9-10(2)24-8-12(9)15(23)11(7-20)16-21-13-5-3-4-6-14(13)22(16)17(18)19/h3-6,8,11,17H,1-2H3/t11-/m0/s1
InChIKeyJXPGVSNWMPICHB-NSHDSACASA-N
XLogP4.60
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[1-(difluoromethyl)benzimidazol-2-yl]-3-(5-ethyl-3-methylfuran-2-yl)-3-oxopropanenitrile
CID 124610014
2-[1-(difluoromethyl)benzimidazol-2-yl]-3-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-3-oxopropanenitrile
CID 112821824
(2R)-3-(2,1,3-benzothiadiazol-5-yl)-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile
CID 129358178
2-(1-methylbenzimidazol-2-yl)-3-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-3-oxopropanenitrile
CID 86977589
(2S)-3-(4-tert-butylphenyl)-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile
CID 25390317
3-[2-cyano-2-(1-methylbenzimidazol-2-yl)acetyl]-N-methylbenzamide
CID 71869463
2-(1-methylbenzimidazol-2-yl)-3-(3-methylfuran-2-yl)-3-oxopropanenitrile
CID 78869257
(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethanol
CID 7042738
(2R)-2-(1-methylbenzimidazol-2-yl)-3-(1-methylbenzimidazol-5-yl)-3-oxopropanenitrile
CID 97254457
2-(1-methylbenzimidazol-2-yl)-3-oxo-3-(5,6,7,8-tetrahydronaphthalen-2-yl)propanenitrile
CID 78869260
1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl benzoate
CID 18155834
3-[[(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]sulfamoyl]thiophene-2-carboxylic acid
CID 25358247

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[1-(difluoromethyl)benzimidazol-2-yl]-3-(4,5-dimethylthiophen-3-yl)-3-oxopropanenitrile?
The IUPAC name of (2R)-2-[1-(difluoromethyl)benzimidazol-2-yl]-3-(4,5-dimethylthiophen-3-yl)-3-oxopropanenitrile (CID 124615155) is (2R)-2-[1-(difluoromethyl)benzimidazol-2-yl]-3-(4,5-dimethylthiophen-3-yl)-3-oxopropanenitrile.
What is the SMILES notation for (2R)-2-[1-(difluoromethyl)benzimidazol-2-yl]-3-(4,5-dimethylthiophen-3-yl)-3-oxopropanenitrile?
The canonical SMILES for (2R)-2-[1-(difluoromethyl)benzimidazol-2-yl]-3-(4,5-dimethylthiophen-3-yl)-3-oxopropanenitrile is Cc1scc(C(=O)[C@H](C#N)c2nc3ccccc3n2C(F)F)c1C.
What is the InChIKey of (2R)-2-[1-(difluoromethyl)benzimidazol-2-yl]-3-(4,5-dimethylthiophen-3-yl)-3-oxopropanenitrile?
The InChIKey is JXPGVSNWMPICHB-NSHDSACASA-N. The full InChI is InChI=1S/C17H13F2N3OS/c1-9-10(2)24-8-12(9)15(23)11(7-20)16-21-13-5-3-4-6-14(13)22(16)17(18)19/h3-6,8,11,17H,1-2H3/t11-/m0/s1.
What are the key properties of (2R)-2-[1-(difluoromethyl)benzimidazol-2-yl]-3-(4,5-dimethylthiophen-3-yl)-3-oxopropanenitrile?
(2R)-2-[1-(difluoromethyl)benzimidazol-2-yl]-3-(4,5-dimethylthiophen-3-yl)-3-oxopropanenitrile has a molecular weight of 345.37 g/mol, XLogP of 4.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[1-(difluoromethyl)benzimidazol-2-yl]-3-(4,5-dimethylthiophen-3-yl)-3-oxopropanenitrile is sourced from PubChem (CID 124615155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).