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-carboxamide

C32H34F3N7O2S — CID 171357313

IUPAC5-[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-carboxamide
SMILESCC(Oc1cc(-c2cnc3cc(-c4cnn(CCCN5CCN(C)CC5)c4)ccn23)sc1C(N)=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C32H34F3N7O2S/c1-21(24-6-3-4-7-25(24)32(33,34)35)44-27-17-28(45-30(27)31(36)43)26-19-37-29-16-22(8-11-42(26)29)23-18-38-41(20-23)10-5-9-40-14-12-39(2)13-15-40/h3-4,6-8,11,16-21H,5,9-10,12-15H2,1-2H3,(H2,36,43)
InChIKeyWDNDQPWVVUADGE-UHFFFAOYSA-N
MW637.73 g/mol
LogP5.82
Rot. Bonds10

About 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-carboxamide

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-carboxamide (PubChem CID 171357313) has the molecular formula C32H34F3N7O2S and a molecular weight of 637.73 g/mol. Its IUPAC name is 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-carboxamide.

Molecular Properties

Compound Name5-[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-carboxamide
PubChem CID171357313
Molecular FormulaC32H34F3N7O2S
Molecular Weight637.73 g/mol
Exact Mass637.24
IUPAC Name5-[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-carboxamide
SMILESCC(Oc1cc(-c2cnc3cc(-c4cnn(CCCN5CCN(C)CC5)c4)ccn23)sc1C(N)=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C32H34F3N7O2S/c1-21(24-6-3-4-7-25(24)32(33,34)35)44-27-17-28(45-30(27)31(36)43)26-19-37-29-16-22(8-11-42(26)29)23-18-38-41(20-23)10-5-9-40-14-12-39(2)13-15-40/h3-4,6-8,11,16-21H,5,9-10,12-15H2,1-2H3,(H2,36,43)
InChIKeyWDNDQPWVVUADGE-UHFFFAOYSA-N
XLogP5.82
TPSA93.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.73
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 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-carboxamide?
The IUPAC name of 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-carboxamide (CID 171357313) is 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-carboxamide.
What is the SMILES notation for 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-carboxamide?
The canonical SMILES for 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-carboxamide is CC(Oc1cc(-c2cnc3cc(-c4cnn(CCCN5CCN(C)CC5)c4)ccn23)sc1C(N)=O)c1ccccc1C(F)(F)F.
What is the InChIKey of 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-carboxamide?
The InChIKey is WDNDQPWVVUADGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F3N7O2S/c1-21(24-6-3-4-7-25(24)32(33,34)35)44-27-17-28(45-30(27)31(36)43)26-19-37-29-16-22(8-11-42(26)29)23-18-38-41(20-23)10-5-9-40-14-12-39(2)13-15-40/h3-4,6-8,11,16-21H,5,9-10,12-15H2,1-2H3,(H2,36,43).
What are the key properties of 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-carboxamide?
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-carboxamide has a molecular weight of 637.73 g/mol, XLogP of 5.82, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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-carboxamide is sourced from PubChem (CID 171357313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).