methyl 3-[3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)anilino]-2-phenylimidazo[1,2-a]pyridine-7-carboxylate

C26H20F3N5O2 — CID 118395657

IUPACmethyl 3-[3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)anilino]-2-phenylimidazo[1,2-a]pyridine-7-carboxylate
SMILESCOC(=O)c1ccn2c(Nc3ccc(C(F)(F)F)c(-c4ccn(C)n4)c3)c(-c3ccccc3)nc2c1
InChIInChI=1S/C26H20F3N5O2/c1-33-12-11-21(32-33)19-15-18(8-9-20(19)26(27,28)29)30-24-23(16-6-4-3-5-7-16)31-22-14-17(25(35)36-2)10-13-34(22)24/h3-15,30H,1-2H3
InChIKeyXXQYRXLKLHFSRD-UHFFFAOYSA-N
MW491.47 g/mol
LogP5.95
Rot. Bonds5

About methyl 3-[3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)anilino]-2-phenylimidazo[1,2-a]pyridine-7-carboxylate

methyl 3-[3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)anilino]-2-phenylimidazo[1,2-a]pyridine-7-carboxylate (PubChem CID 118395657) has the molecular formula C26H20F3N5O2 and a molecular weight of 491.47 g/mol. Its IUPAC name is methyl 3-[3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)anilino]-2-phenylimidazo[1,2-a]pyridine-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-[3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)anilino]-2-phenylimidazo[1,2-a]pyridine-7-carboxylate
PubChem CID118395657
Molecular FormulaC26H20F3N5O2
Molecular Weight491.47 g/mol
Exact Mass491.16
IUPAC Namemethyl 3-[3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)anilino]-2-phenylimidazo[1,2-a]pyridine-7-carboxylate
SMILESCOC(=O)c1ccn2c(Nc3ccc(C(F)(F)F)c(-c4ccn(C)n4)c3)c(-c3ccccc3)nc2c1
InChIInChI=1S/C26H20F3N5O2/c1-33-12-11-21(32-33)19-15-18(8-9-20(19)26(27,28)29)30-24-23(16-6-4-3-5-7-16)31-22-14-17(25(35)36-2)10-13-34(22)24/h3-15,30H,1-2H3
InChIKeyXXQYRXLKLHFSRD-UHFFFAOYSA-N
XLogP5.95
TPSA73.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.47
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)anilino]-2-phenylimidazo[1,2-a]pyridine-7-carboxylate?
The IUPAC name of methyl 3-[3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)anilino]-2-phenylimidazo[1,2-a]pyridine-7-carboxylate (CID 118395657) is methyl 3-[3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)anilino]-2-phenylimidazo[1,2-a]pyridine-7-carboxylate.
What is the SMILES notation for methyl 3-[3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)anilino]-2-phenylimidazo[1,2-a]pyridine-7-carboxylate?
The canonical SMILES for methyl 3-[3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)anilino]-2-phenylimidazo[1,2-a]pyridine-7-carboxylate is COC(=O)c1ccn2c(Nc3ccc(C(F)(F)F)c(-c4ccn(C)n4)c3)c(-c3ccccc3)nc2c1.
What is the InChIKey of methyl 3-[3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)anilino]-2-phenylimidazo[1,2-a]pyridine-7-carboxylate?
The InChIKey is XXQYRXLKLHFSRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N5O2/c1-33-12-11-21(32-33)19-15-18(8-9-20(19)26(27,28)29)30-24-23(16-6-4-3-5-7-16)31-22-14-17(25(35)36-2)10-13-34(22)24/h3-15,30H,1-2H3.
What are the key properties of methyl 3-[3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)anilino]-2-phenylimidazo[1,2-a]pyridine-7-carboxylate?
methyl 3-[3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)anilino]-2-phenylimidazo[1,2-a]pyridine-7-carboxylate has a molecular weight of 491.47 g/mol, XLogP of 5.95, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)anilino]-2-phenylimidazo[1,2-a]pyridine-7-carboxylate is sourced from PubChem (CID 118395657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).