ethyl 8-[[4-(1-methylpyrazol-3-yl)-5-(trifluoromethyl)thiophene-2-carbonyl]amino]-7-phenylimidazo[1,2-a]pyridine-3-carboxylate

C26H20F3N5O3S — CID 122604085

IUPACethyl 8-[[4-(1-methylpyrazol-3-yl)-5-(trifluoromethyl)thiophene-2-carbonyl]amino]-7-phenylimidazo[1,2-a]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc2c(NC(=O)c3cc(-c4ccn(C)n4)c(C(F)(F)F)s3)c(-c3ccccc3)ccn12
InChIInChI=1S/C26H20F3N5O3S/c1-3-37-25(36)19-14-30-23-21(16(9-12-34(19)23)15-7-5-4-6-8-15)31-24(35)20-13-17(18-10-11-33(2)32-18)22(38-20)26(27,28)29/h4-14H,3H2,1-2H3,(H,31,35)
InChIKeyODQRIHFVYMJPQB-UHFFFAOYSA-N
MW539.54 g/mol
LogP5.91
Rot. Bonds6

About ethyl 8-[[4-(1-methylpyrazol-3-yl)-5-(trifluoromethyl)thiophene-2-carbonyl]amino]-7-phenylimidazo[1,2-a]pyridine-3-carboxylate

ethyl 8-[[4-(1-methylpyrazol-3-yl)-5-(trifluoromethyl)thiophene-2-carbonyl]amino]-7-phenylimidazo[1,2-a]pyridine-3-carboxylate (PubChem CID 122604085) has the molecular formula C26H20F3N5O3S and a molecular weight of 539.54 g/mol. Its IUPAC name is ethyl 8-[[4-(1-methylpyrazol-3-yl)-5-(trifluoromethyl)thiophene-2-carbonyl]amino]-7-phenylimidazo[1,2-a]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 8-[[4-(1-methylpyrazol-3-yl)-5-(trifluoromethyl)thiophene-2-carbonyl]amino]-7-phenylimidazo[1,2-a]pyridine-3-carboxylate
PubChem CID122604085
Molecular FormulaC26H20F3N5O3S
Molecular Weight539.54 g/mol
Exact Mass539.12
IUPAC Nameethyl 8-[[4-(1-methylpyrazol-3-yl)-5-(trifluoromethyl)thiophene-2-carbonyl]amino]-7-phenylimidazo[1,2-a]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc2c(NC(=O)c3cc(-c4ccn(C)n4)c(C(F)(F)F)s3)c(-c3ccccc3)ccn12
InChIInChI=1S/C26H20F3N5O3S/c1-3-37-25(36)19-14-30-23-21(16(9-12-34(19)23)15-7-5-4-6-8-15)31-24(35)20-13-17(18-10-11-33(2)32-18)22(38-20)26(27,28)29/h4-14H,3H2,1-2H3,(H,31,35)
InChIKeyODQRIHFVYMJPQB-UHFFFAOYSA-N
XLogP5.91
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.54
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-[[4-(1-methylpyrazol-3-yl)-5-(trifluoromethyl)thiophene-2-carbonyl]amino]-7-phenylimidazo[1,2-a]pyridine-3-carboxylate?
The IUPAC name of ethyl 8-[[4-(1-methylpyrazol-3-yl)-5-(trifluoromethyl)thiophene-2-carbonyl]amino]-7-phenylimidazo[1,2-a]pyridine-3-carboxylate (CID 122604085) is ethyl 8-[[4-(1-methylpyrazol-3-yl)-5-(trifluoromethyl)thiophene-2-carbonyl]amino]-7-phenylimidazo[1,2-a]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 8-[[4-(1-methylpyrazol-3-yl)-5-(trifluoromethyl)thiophene-2-carbonyl]amino]-7-phenylimidazo[1,2-a]pyridine-3-carboxylate?
The canonical SMILES for ethyl 8-[[4-(1-methylpyrazol-3-yl)-5-(trifluoromethyl)thiophene-2-carbonyl]amino]-7-phenylimidazo[1,2-a]pyridine-3-carboxylate is CCOC(=O)c1cnc2c(NC(=O)c3cc(-c4ccn(C)n4)c(C(F)(F)F)s3)c(-c3ccccc3)ccn12.
What is the InChIKey of ethyl 8-[[4-(1-methylpyrazol-3-yl)-5-(trifluoromethyl)thiophene-2-carbonyl]amino]-7-phenylimidazo[1,2-a]pyridine-3-carboxylate?
The InChIKey is ODQRIHFVYMJPQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N5O3S/c1-3-37-25(36)19-14-30-23-21(16(9-12-34(19)23)15-7-5-4-6-8-15)31-24(35)20-13-17(18-10-11-33(2)32-18)22(38-20)26(27,28)29/h4-14H,3H2,1-2H3,(H,31,35).
What are the key properties of ethyl 8-[[4-(1-methylpyrazol-3-yl)-5-(trifluoromethyl)thiophene-2-carbonyl]amino]-7-phenylimidazo[1,2-a]pyridine-3-carboxylate?
ethyl 8-[[4-(1-methylpyrazol-3-yl)-5-(trifluoromethyl)thiophene-2-carbonyl]amino]-7-phenylimidazo[1,2-a]pyridine-3-carboxylate has a molecular weight of 539.54 g/mol, XLogP of 5.91, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-[[4-(1-methylpyrazol-3-yl)-5-(trifluoromethyl)thiophene-2-carbonyl]amino]-7-phenylimidazo[1,2-a]pyridine-3-carboxylate is sourced from PubChem (CID 122604085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).