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

C32H28F3N7O2S2 — CID 24758055

IUPACN-[1-(2,1,3-benzothiadiazol-5-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(c1ccc2nsnc2c1)C(F)(F)F)c1cc(-c2cnn3cc(-c4ccc(OCCN5CCCCC5)cc4)cnc23)cs1
InChIInChI=1S/C32H28F3N7O2S2/c33-32(34,35)29(21-6-9-26-27(14-21)40-46-39-26)38-31(43)28-15-22(19-45-28)25-17-37-42-18-23(16-36-30(25)42)20-4-7-24(8-5-20)44-13-12-41-10-2-1-3-11-41/h4-9,14-19,29H,1-3,10-13H2,(H,38,43)
InChIKeyTWIGOMFUDAFNPU-UHFFFAOYSA-N
MW663.75 g/mol
LogP7.03
Rot. Bonds9

About N-[1-(2,1,3-benzothiadiazol-5-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-(2,1,3-benzothiadiazol-5-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 24758055) has the molecular formula C32H28F3N7O2S2 and a molecular weight of 663.75 g/mol. Its IUPAC name is N-[1-(2,1,3-benzothiadiazol-5-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-(2,1,3-benzothiadiazol-5-yl)-2,2,2-trifluoroethyl]-4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carboxamide
PubChem CID24758055
Molecular FormulaC32H28F3N7O2S2
Molecular Weight663.75 g/mol
Exact Mass663.17
IUPAC NameN-[1-(2,1,3-benzothiadiazol-5-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(c1ccc2nsnc2c1)C(F)(F)F)c1cc(-c2cnn3cc(-c4ccc(OCCN5CCCCC5)cc4)cnc23)cs1
InChIInChI=1S/C32H28F3N7O2S2/c33-32(34,35)29(21-6-9-26-27(14-21)40-46-39-26)38-31(43)28-15-22(19-45-28)25-17-37-42-18-23(16-36-30(25)42)20-4-7-24(8-5-20)44-13-12-41-10-2-1-3-11-41/h4-9,14-19,29H,1-3,10-13H2,(H,38,43)
InChIKeyTWIGOMFUDAFNPU-UHFFFAOYSA-N
XLogP7.03
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.75
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2,1,3-benzothiadiazol-5-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-(2,1,3-benzothiadiazol-5-yl)-2,2,2-trifluoroethyl]-4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carboxamide (CID 24758055) is N-[1-(2,1,3-benzothiadiazol-5-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-(2,1,3-benzothiadiazol-5-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-(2,1,3-benzothiadiazol-5-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(c1ccc2nsnc2c1)C(F)(F)F)c1cc(-c2cnn3cc(-c4ccc(OCCN5CCCCC5)cc4)cnc23)cs1.
What is the InChIKey of N-[1-(2,1,3-benzothiadiazol-5-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 TWIGOMFUDAFNPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F3N7O2S2/c33-32(34,35)29(21-6-9-26-27(14-21)40-46-39-26)38-31(43)28-15-22(19-45-28)25-17-37-42-18-23(16-36-30(25)42)20-4-7-24(8-5-20)44-13-12-41-10-2-1-3-11-41/h4-9,14-19,29H,1-3,10-13H2,(H,38,43).
What are the key properties of N-[1-(2,1,3-benzothiadiazol-5-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-(2,1,3-benzothiadiazol-5-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 663.75 g/mol, XLogP of 7.03, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,1,3-benzothiadiazol-5-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 24758055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).