methyl 5-[7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-3-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate

C29H28F3N5O3S — CID 134470425

IUPACmethyl 5-[7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-3-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2cnc3cc(-c4cnn(CCN(C)C)c4)ccn23)cc1OC(C)c1ccccc1C(F)(F)F
InChIInChI=1S/C29H28F3N5O3S/c1-18(21-7-5-6-8-22(21)29(30,31)32)40-24-14-25(41-27(24)28(38)39-4)23-16-33-26-13-19(9-10-37(23)26)20-15-34-36(17-20)12-11-35(2)3/h5-10,13-18H,11-12H2,1-4H3
InChIKeyYAFWHHZFUYIJGZ-UHFFFAOYSA-N
MW583.64 g/mol
LogP6.43
Rot. Bonds9

About methyl 5-[7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-3-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate

methyl 5-[7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-3-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate (PubChem CID 134470425) has the molecular formula C29H28F3N5O3S and a molecular weight of 583.64 g/mol. Its IUPAC name is methyl 5-[7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-3-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-3-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate
PubChem CID134470425
Molecular FormulaC29H28F3N5O3S
Molecular Weight583.64 g/mol
Exact Mass583.19
IUPAC Namemethyl 5-[7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-3-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2cnc3cc(-c4cnn(CCN(C)C)c4)ccn23)cc1OC(C)c1ccccc1C(F)(F)F
InChIInChI=1S/C29H28F3N5O3S/c1-18(21-7-5-6-8-22(21)29(30,31)32)40-24-14-25(41-27(24)28(38)39-4)23-16-33-26-13-19(9-10-37(23)26)20-15-34-36(17-20)12-11-35(2)3/h5-10,13-18H,11-12H2,1-4H3
InChIKeyYAFWHHZFUYIJGZ-UHFFFAOYSA-N
XLogP6.43
TPSA73.89 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.64
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 5-[7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-3-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-3-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-3-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate (CID 134470425) is methyl 5-[7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-3-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-3-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-3-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate is COC(=O)c1sc(-c2cnc3cc(-c4cnn(CCN(C)C)c4)ccn23)cc1OC(C)c1ccccc1C(F)(F)F.
What is the InChIKey of methyl 5-[7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-3-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate?
The InChIKey is YAFWHHZFUYIJGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N5O3S/c1-18(21-7-5-6-8-22(21)29(30,31)32)40-24-14-25(41-27(24)28(38)39-4)23-16-33-26-13-19(9-10-37(23)26)20-15-34-36(17-20)12-11-35(2)3/h5-10,13-18H,11-12H2,1-4H3.
What are the key properties of methyl 5-[7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-3-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate?
methyl 5-[7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-3-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate has a molecular weight of 583.64 g/mol, XLogP of 6.43, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-3-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate is sourced from PubChem (CID 134470425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).