3-[(4-chloro-2-fluorobenzoyl)-propan-2-ylamino]-5-(4-imidazo[1,2-a]pyridin-2-ylphenyl)thiophene-2-carboxylic acid

C28H21ClFN3O3S — CID 24936268

IUPAC3-[(4-chloro-2-fluorobenzoyl)-propan-2-ylamino]-5-(4-imidazo[1,2-a]pyridin-2-ylphenyl)thiophene-2-carboxylic acid
SMILESCC(C)N(C(=O)c1ccc(Cl)cc1F)c1cc(-c2ccc(-c3cn4ccccc4n3)cc2)sc1C(=O)O
InChIInChI=1S/C28H21ClFN3O3S/c1-16(2)33(27(34)20-11-10-19(29)13-21(20)30)23-14-24(37-26(23)28(35)36)18-8-6-17(7-9-18)22-15-32-12-4-3-5-25(32)31-22/h3-16H,1-2H3,(H,35,36)
InChIKeyBNFPJWVAOFFGKD-UHFFFAOYSA-N
MW534.01 g/mol
LogP7.28
Rot. Bonds6

About 3-[(4-chloro-2-fluorobenzoyl)-propan-2-ylamino]-5-(4-imidazo[1,2-a]pyridin-2-ylphenyl)thiophene-2-carboxylic acid

3-[(4-chloro-2-fluorobenzoyl)-propan-2-ylamino]-5-(4-imidazo[1,2-a]pyridin-2-ylphenyl)thiophene-2-carboxylic acid (PubChem CID 24936268) has the molecular formula C28H21ClFN3O3S and a molecular weight of 534.01 g/mol. Its IUPAC name is 3-[(4-chloro-2-fluorobenzoyl)-propan-2-ylamino]-5-(4-imidazo[1,2-a]pyridin-2-ylphenyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(4-chloro-2-fluorobenzoyl)-propan-2-ylamino]-5-(4-imidazo[1,2-a]pyridin-2-ylphenyl)thiophene-2-carboxylic acid
PubChem CID24936268
Molecular FormulaC28H21ClFN3O3S
Molecular Weight534.01 g/mol
Exact Mass533.10
IUPAC Name3-[(4-chloro-2-fluorobenzoyl)-propan-2-ylamino]-5-(4-imidazo[1,2-a]pyridin-2-ylphenyl)thiophene-2-carboxylic acid
SMILESCC(C)N(C(=O)c1ccc(Cl)cc1F)c1cc(-c2ccc(-c3cn4ccccc4n3)cc2)sc1C(=O)O
InChIInChI=1S/C28H21ClFN3O3S/c1-16(2)33(27(34)20-11-10-19(29)13-21(20)30)23-14-24(37-26(23)28(35)36)18-8-6-17(7-9-18)22-15-32-12-4-3-5-25(32)31-22/h3-16H,1-2H3,(H,35,36)
InChIKeyBNFPJWVAOFFGKD-UHFFFAOYSA-N
XLogP7.28
TPSA74.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.01
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-2-fluorobenzoyl)-propan-2-ylamino]-5-(4-imidazo[1,2-a]pyridin-2-ylphenyl)thiophene-2-carboxylic acid?
The IUPAC name of 3-[(4-chloro-2-fluorobenzoyl)-propan-2-ylamino]-5-(4-imidazo[1,2-a]pyridin-2-ylphenyl)thiophene-2-carboxylic acid (CID 24936268) is 3-[(4-chloro-2-fluorobenzoyl)-propan-2-ylamino]-5-(4-imidazo[1,2-a]pyridin-2-ylphenyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(4-chloro-2-fluorobenzoyl)-propan-2-ylamino]-5-(4-imidazo[1,2-a]pyridin-2-ylphenyl)thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(4-chloro-2-fluorobenzoyl)-propan-2-ylamino]-5-(4-imidazo[1,2-a]pyridin-2-ylphenyl)thiophene-2-carboxylic acid is CC(C)N(C(=O)c1ccc(Cl)cc1F)c1cc(-c2ccc(-c3cn4ccccc4n3)cc2)sc1C(=O)O.
What is the InChIKey of 3-[(4-chloro-2-fluorobenzoyl)-propan-2-ylamino]-5-(4-imidazo[1,2-a]pyridin-2-ylphenyl)thiophene-2-carboxylic acid?
The InChIKey is BNFPJWVAOFFGKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21ClFN3O3S/c1-16(2)33(27(34)20-11-10-19(29)13-21(20)30)23-14-24(37-26(23)28(35)36)18-8-6-17(7-9-18)22-15-32-12-4-3-5-25(32)31-22/h3-16H,1-2H3,(H,35,36).
What are the key properties of 3-[(4-chloro-2-fluorobenzoyl)-propan-2-ylamino]-5-(4-imidazo[1,2-a]pyridin-2-ylphenyl)thiophene-2-carboxylic acid?
3-[(4-chloro-2-fluorobenzoyl)-propan-2-ylamino]-5-(4-imidazo[1,2-a]pyridin-2-ylphenyl)thiophene-2-carboxylic acid has a molecular weight of 534.01 g/mol, XLogP of 7.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-2-fluorobenzoyl)-propan-2-ylamino]-5-(4-imidazo[1,2-a]pyridin-2-ylphenyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 24936268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).