2-[[7-(4-chlorophenyl)imidazo[1,2-a]pyridine-2-carbonyl]amino]-3-[4-[(3-fluorophenyl)methoxy]phenyl]propanoic acid

C30H23ClFN3O4 — CID 59335682

IUPAC2-[[7-(4-chlorophenyl)imidazo[1,2-a]pyridine-2-carbonyl]amino]-3-[4-[(3-fluorophenyl)methoxy]phenyl]propanoic acid
SMILESO=C(NC(Cc1ccc(OCc2cccc(F)c2)cc1)C(=O)O)c1cn2ccc(-c3ccc(Cl)cc3)cc2n1
InChIInChI=1S/C30H23ClFN3O4/c31-23-8-6-21(7-9-23)22-12-13-35-17-27(33-28(35)16-22)29(36)34-26(30(37)38)15-19-4-10-25(11-5-19)39-18-20-2-1-3-24(32)14-20/h1-14,16-17,26H,15,18H2,(H,34,36)(H,37,38)
InChIKeyCVAIBYVVROUPSO-UHFFFAOYSA-N
MW543.98 g/mol
LogP5.80
Rot. Bonds9

About 2-[[7-(4-chlorophenyl)imidazo[1,2-a]pyridine-2-carbonyl]amino]-3-[4-[(3-fluorophenyl)methoxy]phenyl]propanoic acid

2-[[7-(4-chlorophenyl)imidazo[1,2-a]pyridine-2-carbonyl]amino]-3-[4-[(3-fluorophenyl)methoxy]phenyl]propanoic acid (PubChem CID 59335682) has the molecular formula C30H23ClFN3O4 and a molecular weight of 543.98 g/mol. Its IUPAC name is 2-[[7-(4-chlorophenyl)imidazo[1,2-a]pyridine-2-carbonyl]amino]-3-[4-[(3-fluorophenyl)methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[[7-(4-chlorophenyl)imidazo[1,2-a]pyridine-2-carbonyl]amino]-3-[4-[(3-fluorophenyl)methoxy]phenyl]propanoic acid
PubChem CID59335682
Molecular FormulaC30H23ClFN3O4
Molecular Weight543.98 g/mol
Exact Mass543.14
IUPAC Name2-[[7-(4-chlorophenyl)imidazo[1,2-a]pyridine-2-carbonyl]amino]-3-[4-[(3-fluorophenyl)methoxy]phenyl]propanoic acid
SMILESO=C(NC(Cc1ccc(OCc2cccc(F)c2)cc1)C(=O)O)c1cn2ccc(-c3ccc(Cl)cc3)cc2n1
InChIInChI=1S/C30H23ClFN3O4/c31-23-8-6-21(7-9-23)22-12-13-35-17-27(33-28(35)16-22)29(36)34-26(30(37)38)15-19-4-10-25(11-5-19)39-18-20-2-1-3-24(32)14-20/h1-14,16-17,26H,15,18H2,(H,34,36)(H,37,38)
InChIKeyCVAIBYVVROUPSO-UHFFFAOYSA-N
XLogP5.80
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.98
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[7-(4-chlorophenyl)imidazo[1,2-a]pyridine-2-carbonyl]amino]-3-[4-[(3-fluorophenyl)methoxy]phenyl]propanoic acid?
The IUPAC name of 2-[[7-(4-chlorophenyl)imidazo[1,2-a]pyridine-2-carbonyl]amino]-3-[4-[(3-fluorophenyl)methoxy]phenyl]propanoic acid (CID 59335682) is 2-[[7-(4-chlorophenyl)imidazo[1,2-a]pyridine-2-carbonyl]amino]-3-[4-[(3-fluorophenyl)methoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-[[7-(4-chlorophenyl)imidazo[1,2-a]pyridine-2-carbonyl]amino]-3-[4-[(3-fluorophenyl)methoxy]phenyl]propanoic acid?
The canonical SMILES for 2-[[7-(4-chlorophenyl)imidazo[1,2-a]pyridine-2-carbonyl]amino]-3-[4-[(3-fluorophenyl)methoxy]phenyl]propanoic acid is O=C(NC(Cc1ccc(OCc2cccc(F)c2)cc1)C(=O)O)c1cn2ccc(-c3ccc(Cl)cc3)cc2n1.
What is the InChIKey of 2-[[7-(4-chlorophenyl)imidazo[1,2-a]pyridine-2-carbonyl]amino]-3-[4-[(3-fluorophenyl)methoxy]phenyl]propanoic acid?
The InChIKey is CVAIBYVVROUPSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23ClFN3O4/c31-23-8-6-21(7-9-23)22-12-13-35-17-27(33-28(35)16-22)29(36)34-26(30(37)38)15-19-4-10-25(11-5-19)39-18-20-2-1-3-24(32)14-20/h1-14,16-17,26H,15,18H2,(H,34,36)(H,37,38).
What are the key properties of 2-[[7-(4-chlorophenyl)imidazo[1,2-a]pyridine-2-carbonyl]amino]-3-[4-[(3-fluorophenyl)methoxy]phenyl]propanoic acid?
2-[[7-(4-chlorophenyl)imidazo[1,2-a]pyridine-2-carbonyl]amino]-3-[4-[(3-fluorophenyl)methoxy]phenyl]propanoic acid has a molecular weight of 543.98 g/mol, XLogP of 5.80, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-(4-chlorophenyl)imidazo[1,2-a]pyridine-2-carbonyl]amino]-3-[4-[(3-fluorophenyl)methoxy]phenyl]propanoic acid is sourced from PubChem (CID 59335682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).