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

C33H35F3N6O3S — CID 171346655

IUPACmethyl 5-[7-[1-[3-(4-methylpiperazin-1-yl)propyl]pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-3-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2cnc3cc(-c4cnn(CCCN5CCN(C)CC5)c4)ccn23)cc1OC(C)c1ccccc1C(F)(F)F
InChIInChI=1S/C33H35F3N6O3S/c1-22(25-7-4-5-8-26(25)33(34,35)36)45-28-18-29(46-31(28)32(43)44-3)27-20-37-30-17-23(9-12-42(27)30)24-19-38-41(21-24)11-6-10-40-15-13-39(2)14-16-40/h4-5,7-9,12,17-22H,6,10-11,13-16H2,1-3H3
InChIKeyJUIUTDNRFYHJNS-UHFFFAOYSA-N
MW652.74 g/mol
LogP6.51
Rot. Bonds10

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

methyl 5-[7-[1-[3-(4-methylpiperazin-1-yl)propyl]pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-3-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate (PubChem CID 171346655) has the molecular formula C33H35F3N6O3S and a molecular weight of 652.74 g/mol. Its IUPAC name is methyl 5-[7-[1-[3-(4-methylpiperazin-1-yl)propyl]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-[3-(4-methylpiperazin-1-yl)propyl]pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-3-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate
PubChem CID171346655
Molecular FormulaC33H35F3N6O3S
Molecular Weight652.74 g/mol
Exact Mass652.24
IUPAC Namemethyl 5-[7-[1-[3-(4-methylpiperazin-1-yl)propyl]pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-3-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2cnc3cc(-c4cnn(CCCN5CCN(C)CC5)c4)ccn23)cc1OC(C)c1ccccc1C(F)(F)F
InChIInChI=1S/C33H35F3N6O3S/c1-22(25-7-4-5-8-26(25)33(34,35)36)45-28-18-29(46-31(28)32(43)44-3)27-20-37-30-17-23(9-12-42(27)30)24-19-38-41(21-24)11-6-10-40-15-13-39(2)14-16-40/h4-5,7-9,12,17-22H,6,10-11,13-16H2,1-3H3
InChIKeyJUIUTDNRFYHJNS-UHFFFAOYSA-N
XLogP6.51
TPSA77.13 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.74
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze methyl 5-[7-[1-[3-(4-methylpiperazin-1-yl)propyl]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-[3-(4-methylpiperazin-1-yl)propyl]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-[3-(4-methylpiperazin-1-yl)propyl]pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-3-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate (CID 171346655) is methyl 5-[7-[1-[3-(4-methylpiperazin-1-yl)propyl]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-[3-(4-methylpiperazin-1-yl)propyl]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-[3-(4-methylpiperazin-1-yl)propyl]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(CCCN5CCN(C)CC5)c4)ccn23)cc1OC(C)c1ccccc1C(F)(F)F.
What is the InChIKey of methyl 5-[7-[1-[3-(4-methylpiperazin-1-yl)propyl]pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-3-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate?
The InChIKey is JUIUTDNRFYHJNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F3N6O3S/c1-22(25-7-4-5-8-26(25)33(34,35)36)45-28-18-29(46-31(28)32(43)44-3)27-20-37-30-17-23(9-12-42(27)30)24-19-38-41(21-24)11-6-10-40-15-13-39(2)14-16-40/h4-5,7-9,12,17-22H,6,10-11,13-16H2,1-3H3.
What are the key properties of methyl 5-[7-[1-[3-(4-methylpiperazin-1-yl)propyl]pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-3-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate?
methyl 5-[7-[1-[3-(4-methylpiperazin-1-yl)propyl]pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-3-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate has a molecular weight of 652.74 g/mol, XLogP of 6.51, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[7-[1-[3-(4-methylpiperazin-1-yl)propyl]pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-3-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate is sourced from PubChem (CID 171346655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).