1-(5-fluoroquinolin-4-yl)-2-methyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]benzimidazole-4-carboxylic acid

C28H24FN5O4 — CID 134362628

IUPAC1-(5-fluoroquinolin-4-yl)-2-methyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]benzimidazole-4-carboxylic acid
SMILESCc1nc2c(C(=O)O)cc(-c3ccnc(NC(=O)OC(C)(C)C)c3)cc2n1-c1ccnc2cccc(F)c12
InChIInChI=1S/C28H24FN5O4/c1-15-32-25-18(26(35)36)12-17(16-8-10-31-23(14-16)33-27(37)38-28(2,3)4)13-22(25)34(15)21-9-11-30-20-7-5-6-19(29)24(20)21/h5-14H,1-4H3,(H,35,36)(H,31,33,37)
InChIKeyQMOXMYIICRWQKZ-UHFFFAOYSA-N
MW513.53 g/mol
LogP6.13
Rot. Bonds4

About 1-(5-fluoroquinolin-4-yl)-2-methyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]benzimidazole-4-carboxylic acid

1-(5-fluoroquinolin-4-yl)-2-methyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]benzimidazole-4-carboxylic acid (PubChem CID 134362628) has the molecular formula C28H24FN5O4 and a molecular weight of 513.53 g/mol. Its IUPAC name is 1-(5-fluoroquinolin-4-yl)-2-methyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(5-fluoroquinolin-4-yl)-2-methyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]benzimidazole-4-carboxylic acid
PubChem CID134362628
Molecular FormulaC28H24FN5O4
Molecular Weight513.53 g/mol
Exact Mass513.18
IUPAC Name1-(5-fluoroquinolin-4-yl)-2-methyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]benzimidazole-4-carboxylic acid
SMILESCc1nc2c(C(=O)O)cc(-c3ccnc(NC(=O)OC(C)(C)C)c3)cc2n1-c1ccnc2cccc(F)c12
InChIInChI=1S/C28H24FN5O4/c1-15-32-25-18(26(35)36)12-17(16-8-10-31-23(14-16)33-27(37)38-28(2,3)4)13-22(25)34(15)21-9-11-30-20-7-5-6-19(29)24(20)21/h5-14H,1-4H3,(H,35,36)(H,31,33,37)
InChIKeyQMOXMYIICRWQKZ-UHFFFAOYSA-N
XLogP6.13
TPSA119.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.53
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoroquinolin-4-yl)-2-methyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]benzimidazole-4-carboxylic acid?
The IUPAC name of 1-(5-fluoroquinolin-4-yl)-2-methyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]benzimidazole-4-carboxylic acid (CID 134362628) is 1-(5-fluoroquinolin-4-yl)-2-methyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]benzimidazole-4-carboxylic acid.
What is the SMILES notation for 1-(5-fluoroquinolin-4-yl)-2-methyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]benzimidazole-4-carboxylic acid?
The canonical SMILES for 1-(5-fluoroquinolin-4-yl)-2-methyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]benzimidazole-4-carboxylic acid is Cc1nc2c(C(=O)O)cc(-c3ccnc(NC(=O)OC(C)(C)C)c3)cc2n1-c1ccnc2cccc(F)c12.
What is the InChIKey of 1-(5-fluoroquinolin-4-yl)-2-methyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]benzimidazole-4-carboxylic acid?
The InChIKey is QMOXMYIICRWQKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN5O4/c1-15-32-25-18(26(35)36)12-17(16-8-10-31-23(14-16)33-27(37)38-28(2,3)4)13-22(25)34(15)21-9-11-30-20-7-5-6-19(29)24(20)21/h5-14H,1-4H3,(H,35,36)(H,31,33,37).
What are the key properties of 1-(5-fluoroquinolin-4-yl)-2-methyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]benzimidazole-4-carboxylic acid?
1-(5-fluoroquinolin-4-yl)-2-methyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]benzimidazole-4-carboxylic acid has a molecular weight of 513.53 g/mol, XLogP of 6.13, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoroquinolin-4-yl)-2-methyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]benzimidazole-4-carboxylic acid is sourced from PubChem (CID 134362628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).