1-(7-fluoroquinolin-4-yl)-2-methyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]benzimidazole-4-carboxylic acid

C28H24FN5O4 — CID 134362697

IUPAC1-(7-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-c1ccnc2cc(F)ccc12
InChIInChI=1S/C28H24FN5O4/c1-15-32-25-20(26(35)36)11-17(16-7-9-31-24(13-16)33-27(37)38-28(2,3)4)12-23(25)34(15)22-8-10-30-21-14-18(29)5-6-19(21)22/h5-14H,1-4H3,(H,35,36)(H,31,33,37)
InChIKeyBTVCSZCVURDHDZ-UHFFFAOYSA-N
MW513.53 g/mol
LogP6.13
Rot. Bonds4

About 1-(7-fluoroquinolin-4-yl)-2-methyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]benzimidazole-4-carboxylic acid

1-(7-fluoroquinolin-4-yl)-2-methyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]benzimidazole-4-carboxylic acid (PubChem CID 134362697) has the molecular formula C28H24FN5O4 and a molecular weight of 513.53 g/mol. Its IUPAC name is 1-(7-fluoroquinolin-4-yl)-2-methyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(7-fluoroquinolin-4-yl)-2-methyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]benzimidazole-4-carboxylic acid
PubChem CID134362697
Molecular FormulaC28H24FN5O4
Molecular Weight513.53 g/mol
Exact Mass513.18
IUPAC Name1-(7-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-c1ccnc2cc(F)ccc12
InChIInChI=1S/C28H24FN5O4/c1-15-32-25-20(26(35)36)11-17(16-7-9-31-24(13-16)33-27(37)38-28(2,3)4)12-23(25)34(15)22-8-10-30-21-14-18(29)5-6-19(21)22/h5-14H,1-4H3,(H,35,36)(H,31,33,37)
InChIKeyBTVCSZCVURDHDZ-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

Analyze 1-(7-fluoroquinolin-4-yl)-2-methyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]benzimidazole-4-carboxylic acid with MolForge

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Related Compounds

1-(5-fluoroquinolin-4-yl)-2-methyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]benzimidazole-4-carboxylic acid
CID 134362628
[4-[7-carbamoyl-3-(5-fluoroquinolin-4-yl)-2-methylbenzimidazol-5-yl]-2-pyridinyl]carbamic acid
CID 134362546
tert-butyl N-[4-(3-fluorophenyl)-2-pyridinyl]carbamate
CID 173186178
tert-butyl N-[4-[7-carbamoyl-3-(8-chloroquinolin-4-yl)-2-cyclopropylbenzimidazol-5-yl]-2-pyridinyl]carbamate
CID 140855035
tert-butyl N-[4-[7-carbamoyl-3-(8-chloro-5-fluoroquinolin-4-yl)-2-propylbenzimidazol-5-yl]-2-pyridinyl]carbamate
CID 140855051
6-(2-cyano-4-pyridinyl)-1-(5-fluoroquinolin-4-yl)-2-methylbenzimidazole-4-carboxylic acid
CID 134362617
tert-butyl N-[4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2-pyridinyl]carbamate
CID 23080651
5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-4-carboxylic acid
CID 137407913
7-fluoroquinoline-4-carboxylic acid
CID 18475507
tert-butyl 4-[2,6-difluoro-4-[2-methyl-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]imidazo[4,5-b]pyridin-3-yl]phenyl]piperazine-1-carboxylate
CID 171629382
tert-butyl N-[4-(6-fluoro-3-pyridinyl)-6-pyridin-4-yl-2-pyridinyl]carbamate
CID 178156569
tert-butyl 3-[4-(7-fluoroquinolin-4-yl)piperazine-1-carbonyl]azetidine-1-carboxylate
CID 166110568

Frequently Asked Questions

What is the IUPAC name of 1-(7-fluoroquinolin-4-yl)-2-methyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]benzimidazole-4-carboxylic acid?
The IUPAC name of 1-(7-fluoroquinolin-4-yl)-2-methyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]benzimidazole-4-carboxylic acid (CID 134362697) is 1-(7-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-(7-fluoroquinolin-4-yl)-2-methyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]benzimidazole-4-carboxylic acid?
The canonical SMILES for 1-(7-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-c1ccnc2cc(F)ccc12.
What is the InChIKey of 1-(7-fluoroquinolin-4-yl)-2-methyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]benzimidazole-4-carboxylic acid?
The InChIKey is BTVCSZCVURDHDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN5O4/c1-15-32-25-20(26(35)36)11-17(16-7-9-31-24(13-16)33-27(37)38-28(2,3)4)12-23(25)34(15)22-8-10-30-21-14-18(29)5-6-19(21)22/h5-14H,1-4H3,(H,35,36)(H,31,33,37).
What are the key properties of 1-(7-fluoroquinolin-4-yl)-2-methyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]benzimidazole-4-carboxylic acid?
1-(7-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-(7-fluoroquinolin-4-yl)-2-methyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]benzimidazole-4-carboxylic acid is sourced from PubChem (CID 134362697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).