5-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-3-[oxan-4-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid

C31H30F3N3O4S — CID 24945357

IUPAC5-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-3-[oxan-4-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid
SMILESO=C(O)c1sc(-c2ccc(-c3cn4ccccc4n3)cc2)cc1N(C(=O)C1CCC(C(F)(F)F)CC1)C1CCOCC1
InChIInChI=1S/C31H30F3N3O4S/c32-31(33,34)22-10-8-21(9-11-22)29(38)37(23-12-15-41-16-13-23)25-17-26(42-28(25)30(39)40)20-6-4-19(5-7-20)24-18-36-14-2-1-3-27(36)35-24/h1-7,14,17-18,21-23H,8-13,15-16H2,(H,39,40)
InChIKeyQCMUAMTWRPMITP-UHFFFAOYSA-N
MW597.66 g/mol
LogP7.31
Rot. Bonds6

About 5-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-3-[oxan-4-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid

5-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-3-[oxan-4-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid (PubChem CID 24945357) has the molecular formula C31H30F3N3O4S and a molecular weight of 597.66 g/mol. Its IUPAC name is 5-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-3-[oxan-4-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-3-[oxan-4-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid
PubChem CID24945357
Molecular FormulaC31H30F3N3O4S
Molecular Weight597.66 g/mol
Exact Mass597.19
IUPAC Name5-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-3-[oxan-4-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid
SMILESO=C(O)c1sc(-c2ccc(-c3cn4ccccc4n3)cc2)cc1N(C(=O)C1CCC(C(F)(F)F)CC1)C1CCOCC1
InChIInChI=1S/C31H30F3N3O4S/c32-31(33,34)22-10-8-21(9-11-22)29(38)37(23-12-15-41-16-13-23)25-17-26(42-28(25)30(39)40)20-6-4-19(5-7-20)24-18-36-14-2-1-3-27(36)35-24/h1-7,14,17-18,21-23H,8-13,15-16H2,(H,39,40)
InChIKeyQCMUAMTWRPMITP-UHFFFAOYSA-N
XLogP7.31
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.66
LogP ≤ 57.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-3-[oxan-4-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid?
The IUPAC name of 5-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-3-[oxan-4-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid (CID 24945357) is 5-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-3-[oxan-4-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-3-[oxan-4-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid?
The canonical SMILES for 5-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-3-[oxan-4-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid is O=C(O)c1sc(-c2ccc(-c3cn4ccccc4n3)cc2)cc1N(C(=O)C1CCC(C(F)(F)F)CC1)C1CCOCC1.
What is the InChIKey of 5-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-3-[oxan-4-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid?
The InChIKey is QCMUAMTWRPMITP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F3N3O4S/c32-31(33,34)22-10-8-21(9-11-22)29(38)37(23-12-15-41-16-13-23)25-17-26(42-28(25)30(39)40)20-6-4-19(5-7-20)24-18-36-14-2-1-3-27(36)35-24/h1-7,14,17-18,21-23H,8-13,15-16H2,(H,39,40).
What are the key properties of 5-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-3-[oxan-4-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid?
5-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-3-[oxan-4-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid has a molecular weight of 597.66 g/mol, XLogP of 7.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-3-[oxan-4-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 24945357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).