4-[6-[4-(2-piperidin-1-ium-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-[2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethyl]thiophene-2-carboxamide

C30H31F3N7O2S+ — CID 59494995

IUPAC4-[6-[4-(2-piperidin-1-ium-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-[2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethyl]thiophene-2-carboxamide
SMILESCn1ccnc1C(NC(=O)c1cc(-c2cnn3cc(-c4ccc(OCC[NH+]5CCCCC5)cc4)cnc23)cs1)C(F)(F)F
InChIInChI=1S/C30H30F3N7O2S/c1-38-12-9-34-28(38)26(30(31,32)33)37-29(41)25-15-21(19-43-25)24-17-36-40-18-22(16-35-27(24)40)20-5-7-23(8-6-20)42-14-13-39-10-3-2-4-11-39/h5-9,12,15-19,26H,2-4,10-11,13-14H2,1H3,(H,37,41)/p+1
InChIKeyZNDFBRHIGHVCCQ-UHFFFAOYSA-O
MW610.69 g/mol
LogP4.34
Rot. Bonds9

About 4-[6-[4-(2-piperidin-1-ium-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-[2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethyl]thiophene-2-carboxamide

4-[6-[4-(2-piperidin-1-ium-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-[2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethyl]thiophene-2-carboxamide (PubChem CID 59494995) has the molecular formula C30H31F3N7O2S+ and a molecular weight of 610.69 g/mol. Its IUPAC name is 4-[6-[4-(2-piperidin-1-ium-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-[2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name4-[6-[4-(2-piperidin-1-ium-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-[2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethyl]thiophene-2-carboxamide
PubChem CID59494995
Molecular FormulaC30H31F3N7O2S+
Molecular Weight610.69 g/mol
Exact Mass610.22
IUPAC Name4-[6-[4-(2-piperidin-1-ium-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-[2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethyl]thiophene-2-carboxamide
SMILESCn1ccnc1C(NC(=O)c1cc(-c2cnn3cc(-c4ccc(OCC[NH+]5CCCCC5)cc4)cnc23)cs1)C(F)(F)F
InChIInChI=1S/C30H30F3N7O2S/c1-38-12-9-34-28(38)26(30(31,32)33)37-29(41)25-15-21(19-43-25)24-17-36-40-18-22(16-35-27(24)40)20-5-7-23(8-6-20)42-14-13-39-10-3-2-4-11-39/h5-9,12,15-19,26H,2-4,10-11,13-14H2,1H3,(H,37,41)/p+1
InChIKeyZNDFBRHIGHVCCQ-UHFFFAOYSA-O
XLogP4.34
TPSA90.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.69
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-(2-piperidin-1-ium-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-[2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethyl]thiophene-2-carboxamide?
The IUPAC name of 4-[6-[4-(2-piperidin-1-ium-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-[2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethyl]thiophene-2-carboxamide (CID 59494995) is 4-[6-[4-(2-piperidin-1-ium-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-[2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethyl]thiophene-2-carboxamide.
What is the SMILES notation for 4-[6-[4-(2-piperidin-1-ium-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-[2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethyl]thiophene-2-carboxamide?
The canonical SMILES for 4-[6-[4-(2-piperidin-1-ium-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-[2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethyl]thiophene-2-carboxamide is Cn1ccnc1C(NC(=O)c1cc(-c2cnn3cc(-c4ccc(OCC[NH+]5CCCCC5)cc4)cnc23)cs1)C(F)(F)F.
What is the InChIKey of 4-[6-[4-(2-piperidin-1-ium-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-[2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethyl]thiophene-2-carboxamide?
The InChIKey is ZNDFBRHIGHVCCQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H30F3N7O2S/c1-38-12-9-34-28(38)26(30(31,32)33)37-29(41)25-15-21(19-43-25)24-17-36-40-18-22(16-35-27(24)40)20-5-7-23(8-6-20)42-14-13-39-10-3-2-4-11-39/h5-9,12,15-19,26H,2-4,10-11,13-14H2,1H3,(H,37,41)/p+1.
What are the key properties of 4-[6-[4-(2-piperidin-1-ium-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-[2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethyl]thiophene-2-carboxamide?
4-[6-[4-(2-piperidin-1-ium-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-[2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethyl]thiophene-2-carboxamide has a molecular weight of 610.69 g/mol, XLogP of 4.34, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[4-(2-piperidin-1-ium-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-[2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 59494995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).