3-[(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-5-morpholin-4-ylbenzoic acid

C26H23FN4O3 — CID 59631079

IUPAC3-[(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-5-morpholin-4-ylbenzoic acid
SMILESCc1c(-c2ccccn2)nc2cc(F)ccc2c1Nc1cc(C(=O)O)cc(N2CCOCC2)c1
InChIInChI=1S/C26H23FN4O3/c1-16-24(21-6-5-18(27)14-23(21)30-25(16)22-4-2-3-7-28-22)29-19-12-17(26(32)33)13-20(15-19)31-8-10-34-11-9-31/h2-7,12-15H,8-11H2,1H3,(H,29,30)(H,32,33)
InChIKeyWWVHCTHPJBVQFZ-UHFFFAOYSA-N
MW458.49 g/mol
LogP5.02
Rot. Bonds5

About 3-[(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-5-morpholin-4-ylbenzoic acid

3-[(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-5-morpholin-4-ylbenzoic acid (PubChem CID 59631079) has the molecular formula C26H23FN4O3 and a molecular weight of 458.49 g/mol. Its IUPAC name is 3-[(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-5-morpholin-4-ylbenzoic acid.

Molecular Properties

Compound Name3-[(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-5-morpholin-4-ylbenzoic acid
PubChem CID59631079
Molecular FormulaC26H23FN4O3
Molecular Weight458.49 g/mol
Exact Mass458.18
IUPAC Name3-[(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-5-morpholin-4-ylbenzoic acid
SMILESCc1c(-c2ccccn2)nc2cc(F)ccc2c1Nc1cc(C(=O)O)cc(N2CCOCC2)c1
InChIInChI=1S/C26H23FN4O3/c1-16-24(21-6-5-18(27)14-23(21)30-25(16)22-4-2-3-7-28-22)29-19-12-17(26(32)33)13-20(15-19)31-8-10-34-11-9-31/h2-7,12-15H,8-11H2,1H3,(H,29,30)(H,32,33)
InChIKeyWWVHCTHPJBVQFZ-UHFFFAOYSA-N
XLogP5.02
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.49
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-5-morpholin-4-ylbenzoic acid?
The IUPAC name of 3-[(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-5-morpholin-4-ylbenzoic acid (CID 59631079) is 3-[(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-5-morpholin-4-ylbenzoic acid.
What is the SMILES notation for 3-[(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-5-morpholin-4-ylbenzoic acid?
The canonical SMILES for 3-[(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-5-morpholin-4-ylbenzoic acid is Cc1c(-c2ccccn2)nc2cc(F)ccc2c1Nc1cc(C(=O)O)cc(N2CCOCC2)c1.
What is the InChIKey of 3-[(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-5-morpholin-4-ylbenzoic acid?
The InChIKey is WWVHCTHPJBVQFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN4O3/c1-16-24(21-6-5-18(27)14-23(21)30-25(16)22-4-2-3-7-28-22)29-19-12-17(26(32)33)13-20(15-19)31-8-10-34-11-9-31/h2-7,12-15H,8-11H2,1H3,(H,29,30)(H,32,33).
What are the key properties of 3-[(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-5-morpholin-4-ylbenzoic acid?
3-[(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-5-morpholin-4-ylbenzoic acid has a molecular weight of 458.49 g/mol, XLogP of 5.02, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-5-morpholin-4-ylbenzoic acid is sourced from PubChem (CID 59631079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).