(1S)-N-(1-tert-butyl-6-cyano-4-fluorobenzimidazol-2-yl)-2,2-dimethylcyclopropane-1-carboxamide

C18H21FN4O — CID 139487243

IUPAC(1S)-N-(1-tert-butyl-6-cyano-4-fluorobenzimidazol-2-yl)-2,2-dimethylcyclopropane-1-carboxamide
SMILESCC1(C)C[C@@H]1C(=O)Nc1nc2c(F)cc(C#N)cc2n1C(C)(C)C
InChIInChI=1S/C18H21FN4O/c1-17(2,3)23-13-7-10(9-20)6-12(19)14(13)21-16(23)22-15(24)11-8-18(11,4)5/h6-7,11H,8H2,1-5H3,(H,21,22,24)/t11-/m1/s1
InChIKeyUMSQIDPYHNSQRW-LLVKDONJSA-N
MW328.39 g/mol
LogP3.79
Rot. Bonds2

About (1S)-N-(1-tert-butyl-6-cyano-4-fluorobenzimidazol-2-yl)-2,2-dimethylcyclopropane-1-carboxamide

(1S)-N-(1-tert-butyl-6-cyano-4-fluorobenzimidazol-2-yl)-2,2-dimethylcyclopropane-1-carboxamide (PubChem CID 139487243) has the molecular formula C18H21FN4O and a molecular weight of 328.39 g/mol. Its IUPAC name is (1S)-N-(1-tert-butyl-6-cyano-4-fluorobenzimidazol-2-yl)-2,2-dimethylcyclopropane-1-carboxamide.

Molecular Properties

Compound Name(1S)-N-(1-tert-butyl-6-cyano-4-fluorobenzimidazol-2-yl)-2,2-dimethylcyclopropane-1-carboxamide
PubChem CID139487243
Molecular FormulaC18H21FN4O
Molecular Weight328.39 g/mol
Exact Mass328.17
IUPAC Name(1S)-N-(1-tert-butyl-6-cyano-4-fluorobenzimidazol-2-yl)-2,2-dimethylcyclopropane-1-carboxamide
SMILESCC1(C)C[C@@H]1C(=O)Nc1nc2c(F)cc(C#N)cc2n1C(C)(C)C
InChIInChI=1S/C18H21FN4O/c1-17(2,3)23-13-7-10(9-20)6-12(19)14(13)21-16(23)22-15(24)11-8-18(11,4)5/h6-7,11H,8H2,1-5H3,(H,21,22,24)/t11-/m1/s1
InChIKeyUMSQIDPYHNSQRW-LLVKDONJSA-N
XLogP3.79
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S)-N-(1-tert-butyl-6-cyano-4-fluorobenzimidazol-2-yl)-2,2-dimethylcyclopropane-1-carboxamide with MolForge

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Related Compounds

N-(1-tert-butyl-6-cyano-4-fluorobenzimidazol-2-yl)-3-(2-fluorophenyl)-3-hydroxybutanamide
CID 139487099
3-cyclobutyl-7-fluoro-2-methylbenzimidazole-5-carbonitrile;5,5-dimethylhexan-3-one;ethane
CID 153345418
(1S)-N-(4,5-difluoro-2-methylphenyl)-2,2-dimethylcyclopropane-1-carboxamide
CID 144562744
7-fluoro-3-(1-methylcyclobutyl)-2-(7,7,7-trifluoro-5,6,6-trimethyl-4-oxoheptyl)benzimidazole-5-carbonitrile
CID 139518467
methyl 4-[(6-cyano-4-fluorobenzimidazol-1-yl)methyl]cyclohexane-1-carboxylate
CID 172582045
4-[(2,2-dimethylcyclopropyl)methylamino]-3,5-difluorobenzonitrile
CID 113235309
N-(4-cyano-1H-pyrazol-5-yl)-2,2-dimethylcyclopropane-1-carboxamide
CID 107001533
N-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-2,2-dimethylcyclopropane-1-carboxamide
CID 107002393
N-(5-cyano-3-fluoro-2-methylphenyl)-3-methylpyrrolidine-3-carboxamide
CID 55166872
N-[4-(cyanomethoxy)phenyl]-2,2-dimethylcyclopropane-1-carboxamide
CID 113319304
N-[(4-cyanophenyl)methyl]-2,2-dimethylcyclopropane-1-carboxamide
CID 113319928
(1S)-N-(1-cyclobutyl-6-methylbenzimidazol-2-yl)-2,2-dimethylcyclopropane-1-carboxamide
CID 118941523

Frequently Asked Questions

What is the IUPAC name of (1S)-N-(1-tert-butyl-6-cyano-4-fluorobenzimidazol-2-yl)-2,2-dimethylcyclopropane-1-carboxamide?
The IUPAC name of (1S)-N-(1-tert-butyl-6-cyano-4-fluorobenzimidazol-2-yl)-2,2-dimethylcyclopropane-1-carboxamide (CID 139487243) is (1S)-N-(1-tert-butyl-6-cyano-4-fluorobenzimidazol-2-yl)-2,2-dimethylcyclopropane-1-carboxamide.
What is the SMILES notation for (1S)-N-(1-tert-butyl-6-cyano-4-fluorobenzimidazol-2-yl)-2,2-dimethylcyclopropane-1-carboxamide?
The canonical SMILES for (1S)-N-(1-tert-butyl-6-cyano-4-fluorobenzimidazol-2-yl)-2,2-dimethylcyclopropane-1-carboxamide is CC1(C)C[C@@H]1C(=O)Nc1nc2c(F)cc(C#N)cc2n1C(C)(C)C.
What is the InChIKey of (1S)-N-(1-tert-butyl-6-cyano-4-fluorobenzimidazol-2-yl)-2,2-dimethylcyclopropane-1-carboxamide?
The InChIKey is UMSQIDPYHNSQRW-LLVKDONJSA-N. The full InChI is InChI=1S/C18H21FN4O/c1-17(2,3)23-13-7-10(9-20)6-12(19)14(13)21-16(23)22-15(24)11-8-18(11,4)5/h6-7,11H,8H2,1-5H3,(H,21,22,24)/t11-/m1/s1.
What are the key properties of (1S)-N-(1-tert-butyl-6-cyano-4-fluorobenzimidazol-2-yl)-2,2-dimethylcyclopropane-1-carboxamide?
(1S)-N-(1-tert-butyl-6-cyano-4-fluorobenzimidazol-2-yl)-2,2-dimethylcyclopropane-1-carboxamide has a molecular weight of 328.39 g/mol, XLogP of 3.79, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-(1-tert-butyl-6-cyano-4-fluorobenzimidazol-2-yl)-2,2-dimethylcyclopropane-1-carboxamide is sourced from PubChem (CID 139487243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).