N-[4-(6-fluoro-1-propan-2-ylbenzimidazol-2-yl)-2-methylphenyl]pyrrolidine-2-carboxamide;dihydrochloride

C22H27Cl2FN4O — CID 119900939

IUPACN-[4-(6-fluoro-1-propan-2-ylbenzimidazol-2-yl)-2-methylphenyl]pyrrolidine-2-carboxamide;dihydrochloride
SMILESCc1cc(-c2nc3ccc(F)cc3n2C(C)C)ccc1NC(=O)C1CCCN1.Cl.Cl
InChIInChI=1S/C22H25FN4O.2ClH/c1-13(2)27-20-12-16(23)7-9-18(20)25-21(27)15-6-8-17(14(3)11-15)26-22(28)19-5-4-10-24-19;;/h6-9,11-13,19,24H,4-5,10H2,1-3H3,(H,26,28);2*1H
InChIKeyDFOVVJAYCXCRNE-UHFFFAOYSA-N
MW453.39 g/mol
LogP5.27
Rot. Bonds4

About N-[4-(6-fluoro-1-propan-2-ylbenzimidazol-2-yl)-2-methylphenyl]pyrrolidine-2-carboxamide;dihydrochloride

N-[4-(6-fluoro-1-propan-2-ylbenzimidazol-2-yl)-2-methylphenyl]pyrrolidine-2-carboxamide;dihydrochloride (PubChem CID 119900939) has the molecular formula C22H27Cl2FN4O and a molecular weight of 453.39 g/mol. Its IUPAC name is N-[4-(6-fluoro-1-propan-2-ylbenzimidazol-2-yl)-2-methylphenyl]pyrrolidine-2-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-[4-(6-fluoro-1-propan-2-ylbenzimidazol-2-yl)-2-methylphenyl]pyrrolidine-2-carboxamide;dihydrochloride
PubChem CID119900939
Molecular FormulaC22H27Cl2FN4O
Molecular Weight453.39 g/mol
Exact Mass452.15
IUPAC NameN-[4-(6-fluoro-1-propan-2-ylbenzimidazol-2-yl)-2-methylphenyl]pyrrolidine-2-carboxamide;dihydrochloride
SMILESCc1cc(-c2nc3ccc(F)cc3n2C(C)C)ccc1NC(=O)C1CCCN1.Cl.Cl
InChIInChI=1S/C22H25FN4O.2ClH/c1-13(2)27-20-12-16(23)7-9-18(20)25-21(27)15-6-8-17(14(3)11-15)26-22(28)19-5-4-10-24-19;;/h6-9,11-13,19,24H,4-5,10H2,1-3H3,(H,26,28);2*1H
InChIKeyDFOVVJAYCXCRNE-UHFFFAOYSA-N
XLogP5.27
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.39
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-(5-fluoro-2-methylphenyl)piperidine-2-carboxamide;hydrochloride
CID 119674019
4-amino-N-[4-(5-fluoro-1-propan-2-ylbenzimidazol-2-yl)-2-methylphenyl]pentanamide
CID 120565984
(2R)-N-[2-(6-fluoro-1-methylbenzimidazol-2-yl)ethyl]piperidine-2-carboxamide;dihydrochloride
CID 119883529
(2R)-N-(2-bromo-5-fluorophenyl)pyrrolidine-2-carboxamide
CID 103794703
(2S)-N-(2-bromo-4-fluorophenyl)pyrrolidine-2-carboxamide
CID 28939511
N-(2-amino-4-fluorophenyl)pyrrolidine-2-carboxamide
CID 110481295
N-(4-methoxy-2-methylphenyl)pyrrolidine-2-carboxamide;hydrochloride
CID 119281659
methyl 3-methyl-4-(piperidine-2-carbonylamino)benzoate
CID 43712698
(2R)-N-(4-methoxy-2-methylphenyl)pyrrolidine-2-carboxamide
CID 92930229
N-(2,4,5-trimethylphenyl)pyrrolidine-2-carboxamide
CID 82495828
(2R)-N-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]piperidine-2-carboxamide;hydrochloride
CID 154915135
N-[2-methyl-4-(2-methylpropylcarbamoyl)phenyl]piperidine-2-carboxamide;hydrochloride
CID 119310041

Frequently Asked Questions

What is the IUPAC name of N-[4-(6-fluoro-1-propan-2-ylbenzimidazol-2-yl)-2-methylphenyl]pyrrolidine-2-carboxamide;dihydrochloride?
The IUPAC name of N-[4-(6-fluoro-1-propan-2-ylbenzimidazol-2-yl)-2-methylphenyl]pyrrolidine-2-carboxamide;dihydrochloride (CID 119900939) is N-[4-(6-fluoro-1-propan-2-ylbenzimidazol-2-yl)-2-methylphenyl]pyrrolidine-2-carboxamide;dihydrochloride.
What is the SMILES notation for N-[4-(6-fluoro-1-propan-2-ylbenzimidazol-2-yl)-2-methylphenyl]pyrrolidine-2-carboxamide;dihydrochloride?
The canonical SMILES for N-[4-(6-fluoro-1-propan-2-ylbenzimidazol-2-yl)-2-methylphenyl]pyrrolidine-2-carboxamide;dihydrochloride is Cc1cc(-c2nc3ccc(F)cc3n2C(C)C)ccc1NC(=O)C1CCCN1.Cl.Cl.
What is the InChIKey of N-[4-(6-fluoro-1-propan-2-ylbenzimidazol-2-yl)-2-methylphenyl]pyrrolidine-2-carboxamide;dihydrochloride?
The InChIKey is DFOVVJAYCXCRNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O.2ClH/c1-13(2)27-20-12-16(23)7-9-18(20)25-21(27)15-6-8-17(14(3)11-15)26-22(28)19-5-4-10-24-19;;/h6-9,11-13,19,24H,4-5,10H2,1-3H3,(H,26,28);2*1H.
What are the key properties of N-[4-(6-fluoro-1-propan-2-ylbenzimidazol-2-yl)-2-methylphenyl]pyrrolidine-2-carboxamide;dihydrochloride?
N-[4-(6-fluoro-1-propan-2-ylbenzimidazol-2-yl)-2-methylphenyl]pyrrolidine-2-carboxamide;dihydrochloride has a molecular weight of 453.39 g/mol, XLogP of 5.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6-fluoro-1-propan-2-ylbenzimidazol-2-yl)-2-methylphenyl]pyrrolidine-2-carboxamide;dihydrochloride is sourced from PubChem (CID 119900939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).