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

C25H21FN4O3S — CID 171342993

IUPACmethyl 3-[1-(3-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)c1cccc(F)c1
InChIInChI=1S/C25H21FN4O3S/c1-15(16-5-4-6-19(26)9-16)33-21-11-22(34-24(21)25(31)32-3)20-13-27-23-10-17(7-8-30(20)23)18-12-28-29(2)14-18/h4-15H,1-3H3
InChIKeyKJBMNHXTLXGMFD-UHFFFAOYSA-N
MW476.53 g/mol
LogP5.53
Rot. Bonds6

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

methyl 3-[1-(3-fluorophenyl)ethoxy]-5-[7-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]thiophene-2-carboxylate (PubChem CID 171342993) has the molecular formula C25H21FN4O3S and a molecular weight of 476.53 g/mol. Its IUPAC name is methyl 3-[1-(3-fluorophenyl)ethoxy]-5-[7-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[1-(3-fluorophenyl)ethoxy]-5-[7-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]thiophene-2-carboxylate
PubChem CID171342993
Molecular FormulaC25H21FN4O3S
Molecular Weight476.53 g/mol
Exact Mass476.13
IUPAC Namemethyl 3-[1-(3-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)c1cccc(F)c1
InChIInChI=1S/C25H21FN4O3S/c1-15(16-5-4-6-19(26)9-16)33-21-11-22(34-24(21)25(31)32-3)20-13-27-23-10-17(7-8-30(20)23)18-12-28-29(2)14-18/h4-15H,1-3H3
InChIKeyKJBMNHXTLXGMFD-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-(3-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-(3-fluorophenyl)ethoxy]-5-[7-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]thiophene-2-carboxylate (CID 171342993) is methyl 3-[1-(3-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-(3-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-(3-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)c1cccc(F)c1.
What is the InChIKey of methyl 3-[1-(3-fluorophenyl)ethoxy]-5-[7-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]thiophene-2-carboxylate?
The InChIKey is KJBMNHXTLXGMFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN4O3S/c1-15(16-5-4-6-19(26)9-16)33-21-11-22(34-24(21)25(31)32-3)20-13-27-23-10-17(7-8-30(20)23)18-12-28-29(2)14-18/h4-15H,1-3H3.
What are the key properties of methyl 3-[1-(3-fluorophenyl)ethoxy]-5-[7-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]thiophene-2-carboxylate?
methyl 3-[1-(3-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-(3-fluorophenyl)ethoxy]-5-[7-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]thiophene-2-carboxylate is sourced from PubChem (CID 171342993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).