ethyl 4-(2-fluorophenyl)-2-(2-methyl-5-phenylmethoxypyrazolo[1,5-a]pyridin-3-yl)-1,3-thiazole-5-carboxylate

C27H22FN3O3S — CID 66856955

IUPACethyl 4-(2-fluorophenyl)-2-(2-methyl-5-phenylmethoxypyrazolo[1,5-a]pyridin-3-yl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(-c2c(C)nn3ccc(OCc4ccccc4)cc23)nc1-c1ccccc1F
InChIInChI=1S/C27H22FN3O3S/c1-3-33-27(32)25-24(20-11-7-8-12-21(20)28)29-26(35-25)23-17(2)30-31-14-13-19(15-22(23)31)34-16-18-9-5-4-6-10-18/h4-15H,3,16H2,1-2H3
InChIKeyMRDVHXWSWLPTHV-UHFFFAOYSA-N
MW487.56 g/mol
LogP6.33
Rot. Bonds7

About ethyl 4-(2-fluorophenyl)-2-(2-methyl-5-phenylmethoxypyrazolo[1,5-a]pyridin-3-yl)-1,3-thiazole-5-carboxylate

ethyl 4-(2-fluorophenyl)-2-(2-methyl-5-phenylmethoxypyrazolo[1,5-a]pyridin-3-yl)-1,3-thiazole-5-carboxylate (PubChem CID 66856955) has the molecular formula C27H22FN3O3S and a molecular weight of 487.56 g/mol. Its IUPAC name is ethyl 4-(2-fluorophenyl)-2-(2-methyl-5-phenylmethoxypyrazolo[1,5-a]pyridin-3-yl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-fluorophenyl)-2-(2-methyl-5-phenylmethoxypyrazolo[1,5-a]pyridin-3-yl)-1,3-thiazole-5-carboxylate
PubChem CID66856955
Molecular FormulaC27H22FN3O3S
Molecular Weight487.56 g/mol
Exact Mass487.14
IUPAC Nameethyl 4-(2-fluorophenyl)-2-(2-methyl-5-phenylmethoxypyrazolo[1,5-a]pyridin-3-yl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(-c2c(C)nn3ccc(OCc4ccccc4)cc23)nc1-c1ccccc1F
InChIInChI=1S/C27H22FN3O3S/c1-3-33-27(32)25-24(20-11-7-8-12-21(20)28)29-26(35-25)23-17(2)30-31-14-13-19(15-22(23)31)34-16-18-9-5-4-6-10-18/h4-15H,3,16H2,1-2H3
InChIKeyMRDVHXWSWLPTHV-UHFFFAOYSA-N
XLogP6.33
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.56
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-fluorophenyl)-2-(2-methyl-5-phenylmethoxypyrazolo[1,5-a]pyridin-3-yl)-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-(2-fluorophenyl)-2-(2-methyl-5-phenylmethoxypyrazolo[1,5-a]pyridin-3-yl)-1,3-thiazole-5-carboxylate (CID 66856955) is ethyl 4-(2-fluorophenyl)-2-(2-methyl-5-phenylmethoxypyrazolo[1,5-a]pyridin-3-yl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-(2-fluorophenyl)-2-(2-methyl-5-phenylmethoxypyrazolo[1,5-a]pyridin-3-yl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-(2-fluorophenyl)-2-(2-methyl-5-phenylmethoxypyrazolo[1,5-a]pyridin-3-yl)-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(-c2c(C)nn3ccc(OCc4ccccc4)cc23)nc1-c1ccccc1F.
What is the InChIKey of ethyl 4-(2-fluorophenyl)-2-(2-methyl-5-phenylmethoxypyrazolo[1,5-a]pyridin-3-yl)-1,3-thiazole-5-carboxylate?
The InChIKey is MRDVHXWSWLPTHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN3O3S/c1-3-33-27(32)25-24(20-11-7-8-12-21(20)28)29-26(35-25)23-17(2)30-31-14-13-19(15-22(23)31)34-16-18-9-5-4-6-10-18/h4-15H,3,16H2,1-2H3.
What are the key properties of ethyl 4-(2-fluorophenyl)-2-(2-methyl-5-phenylmethoxypyrazolo[1,5-a]pyridin-3-yl)-1,3-thiazole-5-carboxylate?
ethyl 4-(2-fluorophenyl)-2-(2-methyl-5-phenylmethoxypyrazolo[1,5-a]pyridin-3-yl)-1,3-thiazole-5-carboxylate has a molecular weight of 487.56 g/mol, XLogP of 6.33, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-fluorophenyl)-2-(2-methyl-5-phenylmethoxypyrazolo[1,5-a]pyridin-3-yl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 66856955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).