4-[(6-bromo-3-methyl-2-pyridin-4-ylquinoline-4-carbonyl)amino]-3-fluorobenzoic acid

C23H15BrFN3O3 — CID 118948010

IUPAC4-[(6-bromo-3-methyl-2-pyridin-4-ylquinoline-4-carbonyl)amino]-3-fluorobenzoic acid
SMILESCc1c(-c2ccncc2)nc2ccc(Br)cc2c1C(=O)Nc1ccc(C(=O)O)cc1F
InChIInChI=1S/C23H15BrFN3O3/c1-12-20(22(29)28-19-4-2-14(23(30)31)10-17(19)25)16-11-15(24)3-5-18(16)27-21(12)13-6-8-26-9-7-13/h2-11H,1H3,(H,28,29)(H,30,31)
InChIKeyZYXWUPGFLDZOGF-UHFFFAOYSA-N
MW480.29 g/mol
LogP5.46
Rot. Bonds4

About 4-[(6-bromo-3-methyl-2-pyridin-4-ylquinoline-4-carbonyl)amino]-3-fluorobenzoic acid

4-[(6-bromo-3-methyl-2-pyridin-4-ylquinoline-4-carbonyl)amino]-3-fluorobenzoic acid (PubChem CID 118948010) has the molecular formula C23H15BrFN3O3 and a molecular weight of 480.29 g/mol. Its IUPAC name is 4-[(6-bromo-3-methyl-2-pyridin-4-ylquinoline-4-carbonyl)amino]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[(6-bromo-3-methyl-2-pyridin-4-ylquinoline-4-carbonyl)amino]-3-fluorobenzoic acid
PubChem CID118948010
Molecular FormulaC23H15BrFN3O3
Molecular Weight480.29 g/mol
Exact Mass479.03
IUPAC Name4-[(6-bromo-3-methyl-2-pyridin-4-ylquinoline-4-carbonyl)amino]-3-fluorobenzoic acid
SMILESCc1c(-c2ccncc2)nc2ccc(Br)cc2c1C(=O)Nc1ccc(C(=O)O)cc1F
InChIInChI=1S/C23H15BrFN3O3/c1-12-20(22(29)28-19-4-2-14(23(30)31)10-17(19)25)16-11-15(24)3-5-18(16)27-21(12)13-6-8-26-9-7-13/h2-11H,1H3,(H,28,29)(H,30,31)
InChIKeyZYXWUPGFLDZOGF-UHFFFAOYSA-N
XLogP5.46
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.29
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-bromo-3-methyl-2-pyridin-4-ylquinoline-4-carbonyl)amino]-3-fluorobenzoic acid?
The IUPAC name of 4-[(6-bromo-3-methyl-2-pyridin-4-ylquinoline-4-carbonyl)amino]-3-fluorobenzoic acid (CID 118948010) is 4-[(6-bromo-3-methyl-2-pyridin-4-ylquinoline-4-carbonyl)amino]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[(6-bromo-3-methyl-2-pyridin-4-ylquinoline-4-carbonyl)amino]-3-fluorobenzoic acid?
The canonical SMILES for 4-[(6-bromo-3-methyl-2-pyridin-4-ylquinoline-4-carbonyl)amino]-3-fluorobenzoic acid is Cc1c(-c2ccncc2)nc2ccc(Br)cc2c1C(=O)Nc1ccc(C(=O)O)cc1F.
What is the InChIKey of 4-[(6-bromo-3-methyl-2-pyridin-4-ylquinoline-4-carbonyl)amino]-3-fluorobenzoic acid?
The InChIKey is ZYXWUPGFLDZOGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15BrFN3O3/c1-12-20(22(29)28-19-4-2-14(23(30)31)10-17(19)25)16-11-15(24)3-5-18(16)27-21(12)13-6-8-26-9-7-13/h2-11H,1H3,(H,28,29)(H,30,31).
What are the key properties of 4-[(6-bromo-3-methyl-2-pyridin-4-ylquinoline-4-carbonyl)amino]-3-fluorobenzoic acid?
4-[(6-bromo-3-methyl-2-pyridin-4-ylquinoline-4-carbonyl)amino]-3-fluorobenzoic acid has a molecular weight of 480.29 g/mol, XLogP of 5.46, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-bromo-3-methyl-2-pyridin-4-ylquinoline-4-carbonyl)amino]-3-fluorobenzoic acid is sourced from PubChem (CID 118948010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).