4-[6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide

C26H27F3N6O2S — CID 24759639

IUPAC4-[6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide
SMILESCN1CCN(CCOc2ccc(-c3cnc4c(-c5csc(C(=O)NCC(F)(F)F)c5)cnn4c3)cc2)CC1
InChIInChI=1S/C26H27F3N6O2S/c1-33-6-8-34(9-7-33)10-11-37-21-4-2-18(3-5-21)20-13-30-24-22(14-32-35(24)15-20)19-12-23(38-16-19)25(36)31-17-26(27,28)29/h2-5,12-16H,6-11,17H2,1H3,(H,31,36)
InChIKeyQADBEXPTGSFAAJ-UHFFFAOYSA-N
MW544.60 g/mol
LogP4.04
Rot. Bonds8

About 4-[6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide

4-[6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide (PubChem CID 24759639) has the molecular formula C26H27F3N6O2S and a molecular weight of 544.60 g/mol. Its IUPAC name is 4-[6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name4-[6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide
PubChem CID24759639
Molecular FormulaC26H27F3N6O2S
Molecular Weight544.60 g/mol
Exact Mass544.19
IUPAC Name4-[6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide
SMILESCN1CCN(CCOc2ccc(-c3cnc4c(-c5csc(C(=O)NCC(F)(F)F)c5)cnn4c3)cc2)CC1
InChIInChI=1S/C26H27F3N6O2S/c1-33-6-8-34(9-7-33)10-11-37-21-4-2-18(3-5-21)20-13-30-24-22(14-32-35(24)15-20)19-12-23(38-16-19)25(36)31-17-26(27,28)29/h2-5,12-16H,6-11,17H2,1H3,(H,31,36)
InChIKeyQADBEXPTGSFAAJ-UHFFFAOYSA-N
XLogP4.04
TPSA75.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.60
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide?
The IUPAC name of 4-[6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide (CID 24759639) is 4-[6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide.
What is the SMILES notation for 4-[6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide?
The canonical SMILES for 4-[6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide is CN1CCN(CCOc2ccc(-c3cnc4c(-c5csc(C(=O)NCC(F)(F)F)c5)cnn4c3)cc2)CC1.
What is the InChIKey of 4-[6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide?
The InChIKey is QADBEXPTGSFAAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N6O2S/c1-33-6-8-34(9-7-33)10-11-37-21-4-2-18(3-5-21)20-13-30-24-22(14-32-35(24)15-20)19-12-23(38-16-19)25(36)31-17-26(27,28)29/h2-5,12-16H,6-11,17H2,1H3,(H,31,36).
What are the key properties of 4-[6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide?
4-[6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide has a molecular weight of 544.60 g/mol, XLogP of 4.04, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide is sourced from PubChem (CID 24759639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).