2-(7-cyanobenzimidazol-1-yl)-N-[(1S)-1-[4-(2-cyanopropan-2-yl)-3-fluorophenyl]ethyl]acetamide

C22H20FN5O — CID 24850433

IUPAC2-(7-cyanobenzimidazol-1-yl)-N-[(1S)-1-[4-(2-cyanopropan-2-yl)-3-fluorophenyl]ethyl]acetamide
SMILESC[C@H](NC(=O)Cn1cnc2cccc(C#N)c21)c1ccc(C(C)(C)C#N)c(F)c1
InChIInChI=1S/C22H20FN5O/c1-14(15-7-8-17(18(23)9-15)22(2,3)12-25)27-20(29)11-28-13-26-19-6-4-5-16(10-24)21(19)28/h4-9,13-14H,11H2,1-3H3,(H,27,29)/t14-/m0/s1
InChIKeyKPRYMSHFAHNROT-AWEZNQCLSA-N
MW389.43 g/mol
LogP3.73
Rot. Bonds5

About 2-(7-cyanobenzimidazol-1-yl)-N-[(1S)-1-[4-(2-cyanopropan-2-yl)-3-fluorophenyl]ethyl]acetamide

2-(7-cyanobenzimidazol-1-yl)-N-[(1S)-1-[4-(2-cyanopropan-2-yl)-3-fluorophenyl]ethyl]acetamide (PubChem CID 24850433) has the molecular formula C22H20FN5O and a molecular weight of 389.43 g/mol. Its IUPAC name is 2-(7-cyanobenzimidazol-1-yl)-N-[(1S)-1-[4-(2-cyanopropan-2-yl)-3-fluorophenyl]ethyl]acetamide.

Molecular Properties

Compound Name2-(7-cyanobenzimidazol-1-yl)-N-[(1S)-1-[4-(2-cyanopropan-2-yl)-3-fluorophenyl]ethyl]acetamide
PubChem CID24850433
Molecular FormulaC22H20FN5O
Molecular Weight389.43 g/mol
Exact Mass389.17
IUPAC Name2-(7-cyanobenzimidazol-1-yl)-N-[(1S)-1-[4-(2-cyanopropan-2-yl)-3-fluorophenyl]ethyl]acetamide
SMILESC[C@H](NC(=O)Cn1cnc2cccc(C#N)c21)c1ccc(C(C)(C)C#N)c(F)c1
InChIInChI=1S/C22H20FN5O/c1-14(15-7-8-17(18(23)9-15)22(2,3)12-25)27-20(29)11-28-13-26-19-6-4-5-16(10-24)21(19)28/h4-9,13-14H,11H2,1-3H3,(H,27,29)/t14-/m0/s1
InChIKeyKPRYMSHFAHNROT-AWEZNQCLSA-N
XLogP3.73
TPSA94.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(7-chloro-6-fluorobenzimidazol-1-yl)-N-[1-[4-(2-cyanopropan-2-yl)-3-fluorophenyl]ethyl]acetamide
CID 24850172
N-[1-(4-tert-butylphenyl)ethyl]-2-(7-cyanobenzimidazol-1-yl)acetamide;N-[(1S)-1-(4-tert-butylphenyl)ethyl]-2-(6,7-difluorobenzimidazol-1-yl)acetamide
CID 69064572
N-[(1R)-1-[4-(2-cyanopropan-2-yl)phenyl]ethyl]-2-(6,7-difluorobenzimidazol-1-yl)acetamide
CID 66649313
2-(7-chloro-6-fluorobenzimidazol-1-yl)-N-[(1S)-1-[4-(2-cyanopropan-2-yl)phenyl]ethyl]acetamide
CID 24850475
N-[[4-(2-aminopropan-2-yl)-3-fluorophenyl]methyl]-2-(7-cyanobenzimidazol-1-yl)acetamide
CID 71125104
2-(7-cyanobenzimidazol-1-yl)-N-[1-[5-(2-cyanopropan-2-yl)-2-bicyclo[4.1.0]hepta-2,4-dienyl]ethyl]acetamide;molecular hydrogen
CID 143625133
N-[1-[4-[chloro(difluoro)methyl]phenyl]ethyl]-2-(7-nitrobenzimidazol-1-yl)acetamide
CID 23633531
N-[1-(5-tert-butyl-2-pyridinyl)ethyl]-2-(7-fluorobenzimidazol-1-yl)acetamide
CID 23633745
N-[(1S)-1-(3,4-difluorophenyl)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 25367904
2-[2-chloro-4-[5-(6,7-difluorobenzimidazol-1-yl)-4-oxopentan-2-yl]phenyl]-2-methylpropanenitrile
CID 58298486
N-[1-[4-(1-cyanocyclohexyl)phenyl]ethyl]-2-(7-methylbenzimidazol-1-yl)acetamide
CID 143625155
2-(7-acetylbenzimidazol-1-yl)-N-[1-[4-(1,3-difluoropropan-2-yloxy)phenyl]ethyl]acetamide
CID 23634328

Frequently Asked Questions

What is the IUPAC name of 2-(7-cyanobenzimidazol-1-yl)-N-[(1S)-1-[4-(2-cyanopropan-2-yl)-3-fluorophenyl]ethyl]acetamide?
The IUPAC name of 2-(7-cyanobenzimidazol-1-yl)-N-[(1S)-1-[4-(2-cyanopropan-2-yl)-3-fluorophenyl]ethyl]acetamide (CID 24850433) is 2-(7-cyanobenzimidazol-1-yl)-N-[(1S)-1-[4-(2-cyanopropan-2-yl)-3-fluorophenyl]ethyl]acetamide.
What is the SMILES notation for 2-(7-cyanobenzimidazol-1-yl)-N-[(1S)-1-[4-(2-cyanopropan-2-yl)-3-fluorophenyl]ethyl]acetamide?
The canonical SMILES for 2-(7-cyanobenzimidazol-1-yl)-N-[(1S)-1-[4-(2-cyanopropan-2-yl)-3-fluorophenyl]ethyl]acetamide is C[C@H](NC(=O)Cn1cnc2cccc(C#N)c21)c1ccc(C(C)(C)C#N)c(F)c1.
What is the InChIKey of 2-(7-cyanobenzimidazol-1-yl)-N-[(1S)-1-[4-(2-cyanopropan-2-yl)-3-fluorophenyl]ethyl]acetamide?
The InChIKey is KPRYMSHFAHNROT-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H20FN5O/c1-14(15-7-8-17(18(23)9-15)22(2,3)12-25)27-20(29)11-28-13-26-19-6-4-5-16(10-24)21(19)28/h4-9,13-14H,11H2,1-3H3,(H,27,29)/t14-/m0/s1.
What are the key properties of 2-(7-cyanobenzimidazol-1-yl)-N-[(1S)-1-[4-(2-cyanopropan-2-yl)-3-fluorophenyl]ethyl]acetamide?
2-(7-cyanobenzimidazol-1-yl)-N-[(1S)-1-[4-(2-cyanopropan-2-yl)-3-fluorophenyl]ethyl]acetamide has a molecular weight of 389.43 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-cyanobenzimidazol-1-yl)-N-[(1S)-1-[4-(2-cyanopropan-2-yl)-3-fluorophenyl]ethyl]acetamide is sourced from PubChem (CID 24850433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).