6-(2-amino-3-fluoro-4-pyridinyl)-1-(5,8-difluoroquinolin-4-yl)-2-methylbenzimidazole-4-carboxylic acid

C23H14F3N5O2 — CID 134362535

IUPAC6-(2-amino-3-fluoro-4-pyridinyl)-1-(5,8-difluoroquinolin-4-yl)-2-methylbenzimidazole-4-carboxylic acid
SMILESCc1nc2c(C(=O)O)cc(-c3ccnc(N)c3F)cc2n1-c1ccnc2c(F)ccc(F)c12
InChIInChI=1S/C23H14F3N5O2/c1-10-30-20-13(23(32)33)8-11(12-4-6-29-22(27)19(12)26)9-17(20)31(10)16-5-7-28-21-15(25)3-2-14(24)18(16)21/h2-9H,1H3,(H2,27,29)(H,32,33)
InChIKeyVKNBTWOSENUKPO-UHFFFAOYSA-N
MW449.39 g/mol
LogP4.64
Rot. Bonds3

About 6-(2-amino-3-fluoro-4-pyridinyl)-1-(5,8-difluoroquinolin-4-yl)-2-methylbenzimidazole-4-carboxylic acid

6-(2-amino-3-fluoro-4-pyridinyl)-1-(5,8-difluoroquinolin-4-yl)-2-methylbenzimidazole-4-carboxylic acid (PubChem CID 134362535) has the molecular formula C23H14F3N5O2 and a molecular weight of 449.39 g/mol. Its IUPAC name is 6-(2-amino-3-fluoro-4-pyridinyl)-1-(5,8-difluoroquinolin-4-yl)-2-methylbenzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name6-(2-amino-3-fluoro-4-pyridinyl)-1-(5,8-difluoroquinolin-4-yl)-2-methylbenzimidazole-4-carboxylic acid
PubChem CID134362535
Molecular FormulaC23H14F3N5O2
Molecular Weight449.39 g/mol
Exact Mass449.11
IUPAC Name6-(2-amino-3-fluoro-4-pyridinyl)-1-(5,8-difluoroquinolin-4-yl)-2-methylbenzimidazole-4-carboxylic acid
SMILESCc1nc2c(C(=O)O)cc(-c3ccnc(N)c3F)cc2n1-c1ccnc2c(F)ccc(F)c12
InChIInChI=1S/C23H14F3N5O2/c1-10-30-20-13(23(32)33)8-11(12-4-6-29-22(27)19(12)26)9-17(20)31(10)16-5-7-28-21-15(25)3-2-14(24)18(16)21/h2-9H,1H3,(H2,27,29)(H,32,33)
InChIKeyVKNBTWOSENUKPO-UHFFFAOYSA-N
XLogP4.64
TPSA106.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.39
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(2-amino-3-fluoro-4-pyridinyl)-1-(5,8-difluoroquinolin-4-yl)-2-methylbenzimidazole-4-carboxylic acid?
The IUPAC name of 6-(2-amino-3-fluoro-4-pyridinyl)-1-(5,8-difluoroquinolin-4-yl)-2-methylbenzimidazole-4-carboxylic acid (CID 134362535) is 6-(2-amino-3-fluoro-4-pyridinyl)-1-(5,8-difluoroquinolin-4-yl)-2-methylbenzimidazole-4-carboxylic acid.
What is the SMILES notation for 6-(2-amino-3-fluoro-4-pyridinyl)-1-(5,8-difluoroquinolin-4-yl)-2-methylbenzimidazole-4-carboxylic acid?
The canonical SMILES for 6-(2-amino-3-fluoro-4-pyridinyl)-1-(5,8-difluoroquinolin-4-yl)-2-methylbenzimidazole-4-carboxylic acid is Cc1nc2c(C(=O)O)cc(-c3ccnc(N)c3F)cc2n1-c1ccnc2c(F)ccc(F)c12.
What is the InChIKey of 6-(2-amino-3-fluoro-4-pyridinyl)-1-(5,8-difluoroquinolin-4-yl)-2-methylbenzimidazole-4-carboxylic acid?
The InChIKey is VKNBTWOSENUKPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F3N5O2/c1-10-30-20-13(23(32)33)8-11(12-4-6-29-22(27)19(12)26)9-17(20)31(10)16-5-7-28-21-15(25)3-2-14(24)18(16)21/h2-9H,1H3,(H2,27,29)(H,32,33).
What are the key properties of 6-(2-amino-3-fluoro-4-pyridinyl)-1-(5,8-difluoroquinolin-4-yl)-2-methylbenzimidazole-4-carboxylic acid?
6-(2-amino-3-fluoro-4-pyridinyl)-1-(5,8-difluoroquinolin-4-yl)-2-methylbenzimidazole-4-carboxylic acid has a molecular weight of 449.39 g/mol, XLogP of 4.64, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-amino-3-fluoro-4-pyridinyl)-1-(5,8-difluoroquinolin-4-yl)-2-methylbenzimidazole-4-carboxylic acid is sourced from PubChem (CID 134362535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).