5-[(2R)-2-[(3Z,5E)-3,6-difluorohepta-1,3,5-trien-4-yl]pyrrolidin-1-yl]-N-(1-sulfamoylpiperidin-4-yl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide

C23H31F2N7O3S — CID 134386173

IUPAC5-[(2R)-2-[(3Z,5E)-3,6-difluorohepta-1,3,5-trien-4-yl]pyrrolidin-1-yl]-N-(1-sulfamoylpiperidin-4-yl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC=C/C(F)=C(\C=C(/C)F)[C@H]1CCCN1C1=Nc2c(C(=O)NC3CCN(S(N)(=O)=O)CC3)cnn2CC1
InChIInChI=1S/C23H31F2N7O3S/c1-3-19(25)17(13-15(2)24)20-5-4-9-31(20)21-8-12-32-22(29-21)18(14-27-32)23(33)28-16-6-10-30(11-7-16)36(26,34)35/h3,13-14,16,20H,1,4-12H2,2H3,(H,28,33)(H2,26,34,35)/b15-13+,19-17-/t20-/m1/s1
InChIKeyPMSGDLNDJLLJLW-OZAXMPCJSA-N
MW523.61 g/mol
LogP2.46
Rot. Bonds6

About 5-[(2R)-2-[(3Z,5E)-3,6-difluorohepta-1,3,5-trien-4-yl]pyrrolidin-1-yl]-N-(1-sulfamoylpiperidin-4-yl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide

5-[(2R)-2-[(3Z,5E)-3,6-difluorohepta-1,3,5-trien-4-yl]pyrrolidin-1-yl]-N-(1-sulfamoylpiperidin-4-yl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 134386173) has the molecular formula C23H31F2N7O3S and a molecular weight of 523.61 g/mol. Its IUPAC name is 5-[(2R)-2-[(3Z,5E)-3,6-difluorohepta-1,3,5-trien-4-yl]pyrrolidin-1-yl]-N-(1-sulfamoylpiperidin-4-yl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name5-[(2R)-2-[(3Z,5E)-3,6-difluorohepta-1,3,5-trien-4-yl]pyrrolidin-1-yl]-N-(1-sulfamoylpiperidin-4-yl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID134386173
Molecular FormulaC23H31F2N7O3S
Molecular Weight523.61 g/mol
Exact Mass523.22
IUPAC Name5-[(2R)-2-[(3Z,5E)-3,6-difluorohepta-1,3,5-trien-4-yl]pyrrolidin-1-yl]-N-(1-sulfamoylpiperidin-4-yl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC=C/C(F)=C(\C=C(/C)F)[C@H]1CCCN1C1=Nc2c(C(=O)NC3CCN(S(N)(=O)=O)CC3)cnn2CC1
InChIInChI=1S/C23H31F2N7O3S/c1-3-19(25)17(13-15(2)24)20-5-4-9-31(20)21-8-12-32-22(29-21)18(14-27-32)23(33)28-16-6-10-30(11-7-16)36(26,34)35/h3,13-14,16,20H,1,4-12H2,2H3,(H,28,33)(H2,26,34,35)/b15-13+,19-17-/t20-/m1/s1
InChIKeyPMSGDLNDJLLJLW-OZAXMPCJSA-N
XLogP2.46
TPSA125.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.61
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(2R)-2-[(3Z,5E)-3,6-difluorohepta-1,3,5-trien-4-yl]pyrrolidin-1-yl]-N-(1-sulfamoylpiperidin-4-yl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 5-[(2R)-2-[(3Z,5E)-3,6-difluorohepta-1,3,5-trien-4-yl]pyrrolidin-1-yl]-N-(1-sulfamoylpiperidin-4-yl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 134386173) is 5-[(2R)-2-[(3Z,5E)-3,6-difluorohepta-1,3,5-trien-4-yl]pyrrolidin-1-yl]-N-(1-sulfamoylpiperidin-4-yl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 5-[(2R)-2-[(3Z,5E)-3,6-difluorohepta-1,3,5-trien-4-yl]pyrrolidin-1-yl]-N-(1-sulfamoylpiperidin-4-yl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 5-[(2R)-2-[(3Z,5E)-3,6-difluorohepta-1,3,5-trien-4-yl]pyrrolidin-1-yl]-N-(1-sulfamoylpiperidin-4-yl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide is C=C/C(F)=C(\C=C(/C)F)[C@H]1CCCN1C1=Nc2c(C(=O)NC3CCN(S(N)(=O)=O)CC3)cnn2CC1.
What is the InChIKey of 5-[(2R)-2-[(3Z,5E)-3,6-difluorohepta-1,3,5-trien-4-yl]pyrrolidin-1-yl]-N-(1-sulfamoylpiperidin-4-yl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is PMSGDLNDJLLJLW-OZAXMPCJSA-N. The full InChI is InChI=1S/C23H31F2N7O3S/c1-3-19(25)17(13-15(2)24)20-5-4-9-31(20)21-8-12-32-22(29-21)18(14-27-32)23(33)28-16-6-10-30(11-7-16)36(26,34)35/h3,13-14,16,20H,1,4-12H2,2H3,(H,28,33)(H2,26,34,35)/b15-13+,19-17-/t20-/m1/s1.
What are the key properties of 5-[(2R)-2-[(3Z,5E)-3,6-difluorohepta-1,3,5-trien-4-yl]pyrrolidin-1-yl]-N-(1-sulfamoylpiperidin-4-yl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
5-[(2R)-2-[(3Z,5E)-3,6-difluorohepta-1,3,5-trien-4-yl]pyrrolidin-1-yl]-N-(1-sulfamoylpiperidin-4-yl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 523.61 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R)-2-[(3Z,5E)-3,6-difluorohepta-1,3,5-trien-4-yl]pyrrolidin-1-yl]-N-(1-sulfamoylpiperidin-4-yl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 134386173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).