methyl 3-[1-(2-fluorophenyl)ethoxy]-5-[7-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]thiophene-2-carboxylate

C25H21FN4O3S — CID 171345072

IUPACmethyl 3-[1-(2-fluorophenyl)ethoxy]-5-[7-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2cnc3cc(-c4cnn(C)c4)ccn23)cc1OC(C)c1ccccc1F
InChIInChI=1S/C25H21FN4O3S/c1-15(18-6-4-5-7-19(18)26)33-21-11-22(34-24(21)25(31)32-3)20-13-27-23-10-16(8-9-30(20)23)17-12-28-29(2)14-17/h4-15H,1-3H3
InChIKeyFAJBWRRWBDFRPO-UHFFFAOYSA-N
MW476.53 g/mol
LogP5.53
Rot. Bonds6

About methyl 3-[1-(2-fluorophenyl)ethoxy]-5-[7-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]thiophene-2-carboxylate

methyl 3-[1-(2-fluorophenyl)ethoxy]-5-[7-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]thiophene-2-carboxylate (PubChem CID 171345072) has the molecular formula C25H21FN4O3S and a molecular weight of 476.53 g/mol. Its IUPAC name is methyl 3-[1-(2-fluorophenyl)ethoxy]-5-[7-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[1-(2-fluorophenyl)ethoxy]-5-[7-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]thiophene-2-carboxylate
PubChem CID171345072
Molecular FormulaC25H21FN4O3S
Molecular Weight476.53 g/mol
Exact Mass476.13
IUPAC Namemethyl 3-[1-(2-fluorophenyl)ethoxy]-5-[7-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2cnc3cc(-c4cnn(C)c4)ccn23)cc1OC(C)c1ccccc1F
InChIInChI=1S/C25H21FN4O3S/c1-15(18-6-4-5-7-19(18)26)33-21-11-22(34-24(21)25(31)32-3)20-13-27-23-10-16(8-9-30(20)23)17-12-28-29(2)14-17/h4-15H,1-3H3
InChIKeyFAJBWRRWBDFRPO-UHFFFAOYSA-N
XLogP5.53
TPSA70.65 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.53
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-(2-fluorophenyl)ethoxy]-5-[7-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[1-(2-fluorophenyl)ethoxy]-5-[7-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]thiophene-2-carboxylate (CID 171345072) is methyl 3-[1-(2-fluorophenyl)ethoxy]-5-[7-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[1-(2-fluorophenyl)ethoxy]-5-[7-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[1-(2-fluorophenyl)ethoxy]-5-[7-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]thiophene-2-carboxylate is COC(=O)c1sc(-c2cnc3cc(-c4cnn(C)c4)ccn23)cc1OC(C)c1ccccc1F.
What is the InChIKey of methyl 3-[1-(2-fluorophenyl)ethoxy]-5-[7-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]thiophene-2-carboxylate?
The InChIKey is FAJBWRRWBDFRPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN4O3S/c1-15(18-6-4-5-7-19(18)26)33-21-11-22(34-24(21)25(31)32-3)20-13-27-23-10-16(8-9-30(20)23)17-12-28-29(2)14-17/h4-15H,1-3H3.
What are the key properties of methyl 3-[1-(2-fluorophenyl)ethoxy]-5-[7-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]thiophene-2-carboxylate?
methyl 3-[1-(2-fluorophenyl)ethoxy]-5-[7-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]thiophene-2-carboxylate has a molecular weight of 476.53 g/mol, XLogP of 5.53, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-(2-fluorophenyl)ethoxy]-5-[7-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]thiophene-2-carboxylate is sourced from PubChem (CID 171345072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).