methyl 8-[5-(difluoromethyl)-4-ethoxycarbonyltriazol-1-yl]-3-(5-methylthiophen-2-yl)imidazo[1,2-a]pyridine-6-carboxylate

C20H17F2N5O4S — CID 118168311

IUPACmethyl 8-[5-(difluoromethyl)-4-ethoxycarbonyltriazol-1-yl]-3-(5-methylthiophen-2-yl)imidazo[1,2-a]pyridine-6-carboxylate
SMILESCCOC(=O)c1nnn(-c2cc(C(=O)OC)cn3c(-c4ccc(C)s4)cnc23)c1C(F)F
InChIInChI=1S/C20H17F2N5O4S/c1-4-31-20(29)15-16(17(21)22)27(25-24-15)12-7-11(19(28)30-3)9-26-13(8-23-18(12)26)14-6-5-10(2)32-14/h5-9,17H,4H2,1-3H3
InChIKeyAAQXONDRMAHHRB-UHFFFAOYSA-N
MW461.45 g/mol
LogP3.85
Rot. Bonds6

About methyl 8-[5-(difluoromethyl)-4-ethoxycarbonyltriazol-1-yl]-3-(5-methylthiophen-2-yl)imidazo[1,2-a]pyridine-6-carboxylate

methyl 8-[5-(difluoromethyl)-4-ethoxycarbonyltriazol-1-yl]-3-(5-methylthiophen-2-yl)imidazo[1,2-a]pyridine-6-carboxylate (PubChem CID 118168311) has the molecular formula C20H17F2N5O4S and a molecular weight of 461.45 g/mol. Its IUPAC name is methyl 8-[5-(difluoromethyl)-4-ethoxycarbonyltriazol-1-yl]-3-(5-methylthiophen-2-yl)imidazo[1,2-a]pyridine-6-carboxylate.

Molecular Properties

Compound Namemethyl 8-[5-(difluoromethyl)-4-ethoxycarbonyltriazol-1-yl]-3-(5-methylthiophen-2-yl)imidazo[1,2-a]pyridine-6-carboxylate
PubChem CID118168311
Molecular FormulaC20H17F2N5O4S
Molecular Weight461.45 g/mol
Exact Mass461.10
IUPAC Namemethyl 8-[5-(difluoromethyl)-4-ethoxycarbonyltriazol-1-yl]-3-(5-methylthiophen-2-yl)imidazo[1,2-a]pyridine-6-carboxylate
SMILESCCOC(=O)c1nnn(-c2cc(C(=O)OC)cn3c(-c4ccc(C)s4)cnc23)c1C(F)F
InChIInChI=1S/C20H17F2N5O4S/c1-4-31-20(29)15-16(17(21)22)27(25-24-15)12-7-11(19(28)30-3)9-26-13(8-23-18(12)26)14-6-5-10(2)32-14/h5-9,17H,4H2,1-3H3
InChIKeyAAQXONDRMAHHRB-UHFFFAOYSA-N
XLogP3.85
TPSA100.61 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.45
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of methyl 8-[5-(difluoromethyl)-4-ethoxycarbonyltriazol-1-yl]-3-(5-methylthiophen-2-yl)imidazo[1,2-a]pyridine-6-carboxylate?
The IUPAC name of methyl 8-[5-(difluoromethyl)-4-ethoxycarbonyltriazol-1-yl]-3-(5-methylthiophen-2-yl)imidazo[1,2-a]pyridine-6-carboxylate (CID 118168311) is methyl 8-[5-(difluoromethyl)-4-ethoxycarbonyltriazol-1-yl]-3-(5-methylthiophen-2-yl)imidazo[1,2-a]pyridine-6-carboxylate.
What is the SMILES notation for methyl 8-[5-(difluoromethyl)-4-ethoxycarbonyltriazol-1-yl]-3-(5-methylthiophen-2-yl)imidazo[1,2-a]pyridine-6-carboxylate?
The canonical SMILES for methyl 8-[5-(difluoromethyl)-4-ethoxycarbonyltriazol-1-yl]-3-(5-methylthiophen-2-yl)imidazo[1,2-a]pyridine-6-carboxylate is CCOC(=O)c1nnn(-c2cc(C(=O)OC)cn3c(-c4ccc(C)s4)cnc23)c1C(F)F.
What is the InChIKey of methyl 8-[5-(difluoromethyl)-4-ethoxycarbonyltriazol-1-yl]-3-(5-methylthiophen-2-yl)imidazo[1,2-a]pyridine-6-carboxylate?
The InChIKey is AAQXONDRMAHHRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N5O4S/c1-4-31-20(29)15-16(17(21)22)27(25-24-15)12-7-11(19(28)30-3)9-26-13(8-23-18(12)26)14-6-5-10(2)32-14/h5-9,17H,4H2,1-3H3.
What are the key properties of methyl 8-[5-(difluoromethyl)-4-ethoxycarbonyltriazol-1-yl]-3-(5-methylthiophen-2-yl)imidazo[1,2-a]pyridine-6-carboxylate?
methyl 8-[5-(difluoromethyl)-4-ethoxycarbonyltriazol-1-yl]-3-(5-methylthiophen-2-yl)imidazo[1,2-a]pyridine-6-carboxylate has a molecular weight of 461.45 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[5-(difluoromethyl)-4-ethoxycarbonyltriazol-1-yl]-3-(5-methylthiophen-2-yl)imidazo[1,2-a]pyridine-6-carboxylate is sourced from PubChem (CID 118168311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).