5-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-[2-(4,4-difluoropiperidin-1-yl)ethyl]thiophene-2-carboxamide

C26H27F2N7O3S — CID 58314547

IUPAC5-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-[2-(4,4-difluoropiperidin-1-yl)ethyl]thiophene-2-carboxamide
SMILESO=C1C/C(=C\c2cnn3c(NC4CC4)cc(-c4ccc(C(=O)NCCN5CCC(F)(F)CC5)s4)nc23)C(=O)N1
InChIInChI=1S/C26H27F2N7O3S/c27-26(28)5-8-34(9-6-26)10-7-29-25(38)20-4-3-19(39-20)18-13-21(31-17-1-2-17)35-23(32-18)16(14-30-35)11-15-12-22(36)33-24(15)37/h3-4,11,13-14,17,31H,1-2,5-10,12H2,(H,29,38)(H,33,36,37)/b15-11+
InChIKeyMEHQJWKDYJCXCL-RVDMUPIBSA-N
MW555.61 g/mol
LogP2.92
Rot. Bonds8

About 5-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-[2-(4,4-difluoropiperidin-1-yl)ethyl]thiophene-2-carboxamide

5-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-[2-(4,4-difluoropiperidin-1-yl)ethyl]thiophene-2-carboxamide (PubChem CID 58314547) has the molecular formula C26H27F2N7O3S and a molecular weight of 555.61 g/mol. Its IUPAC name is 5-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-[2-(4,4-difluoropiperidin-1-yl)ethyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-[2-(4,4-difluoropiperidin-1-yl)ethyl]thiophene-2-carboxamide
PubChem CID58314547
Molecular FormulaC26H27F2N7O3S
Molecular Weight555.61 g/mol
Exact Mass555.19
IUPAC Name5-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-[2-(4,4-difluoropiperidin-1-yl)ethyl]thiophene-2-carboxamide
SMILESO=C1C/C(=C\c2cnn3c(NC4CC4)cc(-c4ccc(C(=O)NCCN5CCC(F)(F)CC5)s4)nc23)C(=O)N1
InChIInChI=1S/C26H27F2N7O3S/c27-26(28)5-8-34(9-6-26)10-7-29-25(38)20-4-3-19(39-20)18-13-21(31-17-1-2-17)35-23(32-18)16(14-30-35)11-15-12-22(36)33-24(15)37/h3-4,11,13-14,17,31H,1-2,5-10,12H2,(H,29,38)(H,33,36,37)/b15-11+
InChIKeyMEHQJWKDYJCXCL-RVDMUPIBSA-N
XLogP2.92
TPSA120.73 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.61
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 5-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-[2-(4,4-difluoropiperidin-1-yl)ethyl]thiophene-2-carboxamide with MolForge

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Related Compounds

N-((1R,6R)-6-Amino-2,2-difluorocyclohexyl)-5-methyl-4-(6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl)thiophene-2-carboxamide
CID 25141108
US10100058, Example 108
CID 134539513
US10100058, Example 4
CID 134539764
US10100058, Example 229
CID 134539886
US10100058, Example 105
CID 134540034
US10100058, Example 315
CID 134540047
US10100058, Example 225
CID 134540086
US10100058, Example 228
CID 134540119
US10100058, Example 316
CID 134540172
US10100058, Example 275
CID 134539929
5-Thiophen-2-yl-7-trifluoromethyl-4,5,6,7-tetrahydro-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid (1,3-dimethyl-1H-pyrazol-4-ylmethyl)-amide
CID 645855
5-(5-ethyl-2-thienyl)-N-[1-(4-methylbenzyl)-1H-pyrazol-4-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1000253

Frequently Asked Questions

What is the IUPAC name of 5-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-[2-(4,4-difluoropiperidin-1-yl)ethyl]thiophene-2-carboxamide?
The IUPAC name of 5-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-[2-(4,4-difluoropiperidin-1-yl)ethyl]thiophene-2-carboxamide (CID 58314547) is 5-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-[2-(4,4-difluoropiperidin-1-yl)ethyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-[2-(4,4-difluoropiperidin-1-yl)ethyl]thiophene-2-carboxamide?
The canonical SMILES for 5-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-[2-(4,4-difluoropiperidin-1-yl)ethyl]thiophene-2-carboxamide is O=C1C/C(=C\c2cnn3c(NC4CC4)cc(-c4ccc(C(=O)NCCN5CCC(F)(F)CC5)s4)nc23)C(=O)N1.
What is the InChIKey of 5-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-[2-(4,4-difluoropiperidin-1-yl)ethyl]thiophene-2-carboxamide?
The InChIKey is MEHQJWKDYJCXCL-RVDMUPIBSA-N. The full InChI is InChI=1S/C26H27F2N7O3S/c27-26(28)5-8-34(9-6-26)10-7-29-25(38)20-4-3-19(39-20)18-13-21(31-17-1-2-17)35-23(32-18)16(14-30-35)11-15-12-22(36)33-24(15)37/h3-4,11,13-14,17,31H,1-2,5-10,12H2,(H,29,38)(H,33,36,37)/b15-11+.
What are the key properties of 5-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-[2-(4,4-difluoropiperidin-1-yl)ethyl]thiophene-2-carboxamide?
5-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-[2-(4,4-difluoropiperidin-1-yl)ethyl]thiophene-2-carboxamide has a molecular weight of 555.61 g/mol, XLogP of 2.92, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-[2-(4,4-difluoropiperidin-1-yl)ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 58314547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).