(2S)-2-[1-(difluoromethyl)benzimidazol-2-yl]-3-(5-ethyl-3-methylfuran-2-yl)-3-oxopropanenitrile

C18H15F2N3O2 — CID 124610014

IUPAC(2S)-2-[1-(difluoromethyl)benzimidazol-2-yl]-3-(5-ethyl-3-methylfuran-2-yl)-3-oxopropanenitrile
SMILESCCc1cc(C)c(C(=O)[C@@H](C#N)c2nc3ccccc3n2C(F)F)o1
InChIInChI=1S/C18H15F2N3O2/c1-3-11-8-10(2)16(25-11)15(24)12(9-21)17-22-13-6-4-5-7-14(13)23(17)18(19)20/h4-8,12,18H,3H2,1-2H3/t12-/m1/s1
InChIKeyHXJXIVOSFGAKMO-GFCCVEGCSA-N
MW343.33 g/mol
LogP4.39
Rot. Bonds5

About (2S)-2-[1-(difluoromethyl)benzimidazol-2-yl]-3-(5-ethyl-3-methylfuran-2-yl)-3-oxopropanenitrile

(2S)-2-[1-(difluoromethyl)benzimidazol-2-yl]-3-(5-ethyl-3-methylfuran-2-yl)-3-oxopropanenitrile (PubChem CID 124610014) has the molecular formula C18H15F2N3O2 and a molecular weight of 343.33 g/mol. Its IUPAC name is (2S)-2-[1-(difluoromethyl)benzimidazol-2-yl]-3-(5-ethyl-3-methylfuran-2-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name(2S)-2-[1-(difluoromethyl)benzimidazol-2-yl]-3-(5-ethyl-3-methylfuran-2-yl)-3-oxopropanenitrile
PubChem CID124610014
Molecular FormulaC18H15F2N3O2
Molecular Weight343.33 g/mol
Exact Mass343.11
IUPAC Name(2S)-2-[1-(difluoromethyl)benzimidazol-2-yl]-3-(5-ethyl-3-methylfuran-2-yl)-3-oxopropanenitrile
SMILESCCc1cc(C)c(C(=O)[C@@H](C#N)c2nc3ccccc3n2C(F)F)o1
InChIInChI=1S/C18H15F2N3O2/c1-3-11-8-10(2)16(25-11)15(24)12(9-21)17-22-13-6-4-5-7-14(13)23(17)18(19)20/h4-8,12,18H,3H2,1-2H3/t12-/m1/s1
InChIKeyHXJXIVOSFGAKMO-GFCCVEGCSA-N
XLogP4.39
TPSA71.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.33
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[1-(difluoromethyl)benzimidazol-2-yl]-3-(4,5-dimethylthiophen-3-yl)-3-oxopropanenitrile
CID 124615155
2-[1-(difluoromethyl)benzimidazol-2-yl]-3-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-3-oxopropanenitrile
CID 112821824
2-(1-methylbenzimidazol-2-yl)-3-(3-methylfuran-2-yl)-3-oxopropanenitrile
CID 78869257
(2R)-2-(1-methylbenzimidazol-2-yl)-3-(1-methylbenzimidazol-5-yl)-3-oxopropanenitrile
CID 97254457
3-[2-cyano-2-(1-methylbenzimidazol-2-yl)acetyl]-N-methylbenzamide
CID 71869463
(2R)-3-(2,1,3-benzothiadiazol-5-yl)-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile
CID 129358178
(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethanol
CID 7042738
(2S)-3-(4-tert-butylphenyl)-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile
CID 25390317
1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 3-methyl-1-benzofuran-2-carboxylate
CID 18274789
2-(1-benzylbenzimidazol-2-yl)-3-(furan-2-yl)-3-oxopropanenitrile
CID 4963176
ethyl 4-[(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]piperazine-1-carboxylate
CID 25330445
2-(1-methylbenzimidazol-2-yl)-6-(2-methylphenoxy)-3-oxohexanenitrile
CID 78869234

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-(difluoromethyl)benzimidazol-2-yl]-3-(5-ethyl-3-methylfuran-2-yl)-3-oxopropanenitrile?
The IUPAC name of (2S)-2-[1-(difluoromethyl)benzimidazol-2-yl]-3-(5-ethyl-3-methylfuran-2-yl)-3-oxopropanenitrile (CID 124610014) is (2S)-2-[1-(difluoromethyl)benzimidazol-2-yl]-3-(5-ethyl-3-methylfuran-2-yl)-3-oxopropanenitrile.
What is the SMILES notation for (2S)-2-[1-(difluoromethyl)benzimidazol-2-yl]-3-(5-ethyl-3-methylfuran-2-yl)-3-oxopropanenitrile?
The canonical SMILES for (2S)-2-[1-(difluoromethyl)benzimidazol-2-yl]-3-(5-ethyl-3-methylfuran-2-yl)-3-oxopropanenitrile is CCc1cc(C)c(C(=O)[C@@H](C#N)c2nc3ccccc3n2C(F)F)o1.
What is the InChIKey of (2S)-2-[1-(difluoromethyl)benzimidazol-2-yl]-3-(5-ethyl-3-methylfuran-2-yl)-3-oxopropanenitrile?
The InChIKey is HXJXIVOSFGAKMO-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H15F2N3O2/c1-3-11-8-10(2)16(25-11)15(24)12(9-21)17-22-13-6-4-5-7-14(13)23(17)18(19)20/h4-8,12,18H,3H2,1-2H3/t12-/m1/s1.
What are the key properties of (2S)-2-[1-(difluoromethyl)benzimidazol-2-yl]-3-(5-ethyl-3-methylfuran-2-yl)-3-oxopropanenitrile?
(2S)-2-[1-(difluoromethyl)benzimidazol-2-yl]-3-(5-ethyl-3-methylfuran-2-yl)-3-oxopropanenitrile has a molecular weight of 343.33 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-(difluoromethyl)benzimidazol-2-yl]-3-(5-ethyl-3-methylfuran-2-yl)-3-oxopropanenitrile is sourced from PubChem (CID 124610014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).