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

C32H32F3N3O4S — CID 69193995

IUPACmethyl 5-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-3-[oxan-4-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2ccc(-c3cn4ccccc4n3)cc2)cc1N(C(=O)C1CCC(C(F)(F)F)CC1)C1CCOCC1
InChIInChI=1S/C32H32F3N3O4S/c1-41-31(40)29-26(38(24-13-16-42-17-14-24)30(39)22-9-11-23(12-10-22)32(33,34)35)18-27(43-29)21-7-5-20(6-8-21)25-19-37-15-3-2-4-28(37)36-25/h2-8,15,18-19,22-24H,9-14,16-17H2,1H3
InChIKeyMHTAIAKEPOZTRM-UHFFFAOYSA-N
MW611.69 g/mol
LogP7.40
Rot. Bonds6

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

methyl 5-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-3-[oxan-4-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylate (PubChem CID 69193995) has the molecular formula C32H32F3N3O4S and a molecular weight of 611.69 g/mol. Its IUPAC name is methyl 5-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-3-[oxan-4-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-3-[oxan-4-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylate
PubChem CID69193995
Molecular FormulaC32H32F3N3O4S
Molecular Weight611.69 g/mol
Exact Mass611.21
IUPAC Namemethyl 5-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-3-[oxan-4-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2ccc(-c3cn4ccccc4n3)cc2)cc1N(C(=O)C1CCC(C(F)(F)F)CC1)C1CCOCC1
InChIInChI=1S/C32H32F3N3O4S/c1-41-31(40)29-26(38(24-13-16-42-17-14-24)30(39)22-9-11-23(12-10-22)32(33,34)35)18-27(43-29)21-7-5-20(6-8-21)25-19-37-15-3-2-4-28(37)36-25/h2-8,15,18-19,22-24H,9-14,16-17H2,1H3
InChIKeyMHTAIAKEPOZTRM-UHFFFAOYSA-N
XLogP7.40
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.69
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-3-[oxan-4-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 5-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-3-[oxan-4-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylate (CID 69193995) is methyl 5-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-3-[oxan-4-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-3-[oxan-4-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-3-[oxan-4-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylate is COC(=O)c1sc(-c2ccc(-c3cn4ccccc4n3)cc2)cc1N(C(=O)C1CCC(C(F)(F)F)CC1)C1CCOCC1.
What is the InChIKey of methyl 5-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-3-[oxan-4-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylate?
The InChIKey is MHTAIAKEPOZTRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F3N3O4S/c1-41-31(40)29-26(38(24-13-16-42-17-14-24)30(39)22-9-11-23(12-10-22)32(33,34)35)18-27(43-29)21-7-5-20(6-8-21)25-19-37-15-3-2-4-28(37)36-25/h2-8,15,18-19,22-24H,9-14,16-17H2,1H3.
What are the key properties of methyl 5-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-3-[oxan-4-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylate?
methyl 5-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-3-[oxan-4-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylate has a molecular weight of 611.69 g/mol, XLogP of 7.40, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-3-[oxan-4-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 69193995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).