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

C34H30F3N5O2S2 — CID 24758186

IUPACN-[1-(1-benzothiophen-2-yl)-2,2,2-trifluoroethyl]-4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carboxamide
SMILESO=C(NC(c1cc2ccccc2s1)C(F)(F)F)c1cc(-c2cnn3cc(-c4ccc(OCCN5CCCCC5)cc4)cnc23)cs1
InChIInChI=1S/C34H30F3N5O2S2/c35-34(36,37)31(29-16-23-6-2-3-7-28(23)46-29)40-33(43)30-17-24(21-45-30)27-19-39-42-20-25(18-38-32(27)42)22-8-10-26(11-9-22)44-15-14-41-12-4-1-5-13-41/h2-3,6-11,16-21,31H,1,4-5,12-15H2,(H,40,43)
InChIKeyONTFEPFLLZZNDW-UHFFFAOYSA-N
MW661.78 g/mol
LogP8.24
Rot. Bonds9

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

N-[1-(1-benzothiophen-2-yl)-2,2,2-trifluoroethyl]-4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carboxamide (PubChem CID 24758186) has the molecular formula C34H30F3N5O2S2 and a molecular weight of 661.78 g/mol. Its IUPAC name is N-[1-(1-benzothiophen-2-yl)-2,2,2-trifluoroethyl]-4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-(1-benzothiophen-2-yl)-2,2,2-trifluoroethyl]-4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carboxamide
PubChem CID24758186
Molecular FormulaC34H30F3N5O2S2
Molecular Weight661.78 g/mol
Exact Mass661.18
IUPAC NameN-[1-(1-benzothiophen-2-yl)-2,2,2-trifluoroethyl]-4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carboxamide
SMILESO=C(NC(c1cc2ccccc2s1)C(F)(F)F)c1cc(-c2cnn3cc(-c4ccc(OCCN5CCCCC5)cc4)cnc23)cs1
InChIInChI=1S/C34H30F3N5O2S2/c35-34(36,37)31(29-16-23-6-2-3-7-28(23)46-29)40-33(43)30-17-24(21-45-30)27-19-39-42-20-25(18-38-32(27)42)22-8-10-26(11-9-22)44-15-14-41-12-4-1-5-13-41/h2-3,6-11,16-21,31H,1,4-5,12-15H2,(H,40,43)
InChIKeyONTFEPFLLZZNDW-UHFFFAOYSA-N
XLogP8.24
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.78
LogP ≤ 58.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-benzothiophen-2-yl)-2,2,2-trifluoroethyl]-4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carboxamide?
The IUPAC name of N-[1-(1-benzothiophen-2-yl)-2,2,2-trifluoroethyl]-4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carboxamide (CID 24758186) is N-[1-(1-benzothiophen-2-yl)-2,2,2-trifluoroethyl]-4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[1-(1-benzothiophen-2-yl)-2,2,2-trifluoroethyl]-4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[1-(1-benzothiophen-2-yl)-2,2,2-trifluoroethyl]-4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carboxamide is O=C(NC(c1cc2ccccc2s1)C(F)(F)F)c1cc(-c2cnn3cc(-c4ccc(OCCN5CCCCC5)cc4)cnc23)cs1.
What is the InChIKey of N-[1-(1-benzothiophen-2-yl)-2,2,2-trifluoroethyl]-4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carboxamide?
The InChIKey is ONTFEPFLLZZNDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30F3N5O2S2/c35-34(36,37)31(29-16-23-6-2-3-7-28(23)46-29)40-33(43)30-17-24(21-45-30)27-19-39-42-20-25(18-38-32(27)42)22-8-10-26(11-9-22)44-15-14-41-12-4-1-5-13-41/h2-3,6-11,16-21,31H,1,4-5,12-15H2,(H,40,43).
What are the key properties of N-[1-(1-benzothiophen-2-yl)-2,2,2-trifluoroethyl]-4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carboxamide?
N-[1-(1-benzothiophen-2-yl)-2,2,2-trifluoroethyl]-4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carboxamide has a molecular weight of 661.78 g/mol, XLogP of 8.24, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-benzothiophen-2-yl)-2,2,2-trifluoroethyl]-4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carboxamide is sourced from PubChem (CID 24758186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).