N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-(4-fluorophenyl)-3-methylbenzimidazole-4-carboxamide

C23H21FN4O2 — CID 134808710

IUPACN-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-(4-fluorophenyl)-3-methylbenzimidazole-4-carboxamide
SMILESCc1cc(C)c(CNC(=O)c2cc(-c3ccc(F)cc3)cc3ncn(C)c23)c(=O)[nH]1
InChIInChI=1S/C23H21FN4O2/c1-13-8-14(2)27-23(30)19(13)11-25-22(29)18-9-16(15-4-6-17(24)7-5-15)10-20-21(18)28(3)12-26-20/h4-10,12H,11H2,1-3H3,(H,25,29)(H,27,30)
InChIKeyQZSULQPQRFIHCR-UHFFFAOYSA-N
MW404.45 g/mol
LogP3.61
Rot. Bonds4

About N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-(4-fluorophenyl)-3-methylbenzimidazole-4-carboxamide

N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-(4-fluorophenyl)-3-methylbenzimidazole-4-carboxamide (PubChem CID 134808710) has the molecular formula C23H21FN4O2 and a molecular weight of 404.45 g/mol. Its IUPAC name is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-(4-fluorophenyl)-3-methylbenzimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-(4-fluorophenyl)-3-methylbenzimidazole-4-carboxamide
PubChem CID134808710
Molecular FormulaC23H21FN4O2
Molecular Weight404.45 g/mol
Exact Mass404.16
IUPAC NameN-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-(4-fluorophenyl)-3-methylbenzimidazole-4-carboxamide
SMILESCc1cc(C)c(CNC(=O)c2cc(-c3ccc(F)cc3)cc3ncn(C)c23)c(=O)[nH]1
InChIInChI=1S/C23H21FN4O2/c1-13-8-14(2)27-23(30)19(13)11-25-22(29)18-9-16(15-4-6-17(24)7-5-15)10-20-21(18)28(3)12-26-20/h4-10,12H,11H2,1-3H3,(H,25,29)(H,27,30)
InChIKeyQZSULQPQRFIHCR-UHFFFAOYSA-N
XLogP3.61
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-(4-fluorophenyl)-3-methylbenzimidazole-4-carboxamide?
The IUPAC name of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-(4-fluorophenyl)-3-methylbenzimidazole-4-carboxamide (CID 134808710) is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-(4-fluorophenyl)-3-methylbenzimidazole-4-carboxamide.
What is the SMILES notation for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-(4-fluorophenyl)-3-methylbenzimidazole-4-carboxamide?
The canonical SMILES for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-(4-fluorophenyl)-3-methylbenzimidazole-4-carboxamide is Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(F)cc3)cc3ncn(C)c23)c(=O)[nH]1.
What is the InChIKey of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-(4-fluorophenyl)-3-methylbenzimidazole-4-carboxamide?
The InChIKey is QZSULQPQRFIHCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O2/c1-13-8-14(2)27-23(30)19(13)11-25-22(29)18-9-16(15-4-6-17(24)7-5-15)10-20-21(18)28(3)12-26-20/h4-10,12H,11H2,1-3H3,(H,25,29)(H,27,30).
What are the key properties of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-(4-fluorophenyl)-3-methylbenzimidazole-4-carboxamide?
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-(4-fluorophenyl)-3-methylbenzimidazole-4-carboxamide has a molecular weight of 404.45 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-(4-fluorophenyl)-3-methylbenzimidazole-4-carboxamide is sourced from PubChem (CID 134808710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).