7-[chloro(difluoro)methyl]-N-(pyridin-3-ylmethyl)-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-2-carboxamide

C18H12ClF2N5OS — CID 1045803

IUPAC7-[chloro(difluoro)methyl]-N-(pyridin-3-ylmethyl)-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(NCc1cccnc1)c1cc2nc(-c3cccs3)cc(C(F)(F)Cl)n2n1
InChIInChI=1S/C18H12ClF2N5OS/c19-18(20,21)15-7-12(14-4-2-6-28-14)24-16-8-13(25-26(15)16)17(27)23-10-11-3-1-5-22-9-11/h1-9H,10H2,(H,23,27)
InChIKeyCPRMQWNAJUKCEQ-UHFFFAOYSA-N
MW419.84 g/mol
LogP4.07
Rot. Bonds5

About 7-[chloro(difluoro)methyl]-N-(pyridin-3-ylmethyl)-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-2-carboxamide

7-[chloro(difluoro)methyl]-N-(pyridin-3-ylmethyl)-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 1045803) has the molecular formula C18H12ClF2N5OS and a molecular weight of 419.84 g/mol. Its IUPAC name is 7-[chloro(difluoro)methyl]-N-(pyridin-3-ylmethyl)-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name7-[chloro(difluoro)methyl]-N-(pyridin-3-ylmethyl)-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID1045803
Molecular FormulaC18H12ClF2N5OS
Molecular Weight419.84 g/mol
Exact Mass419.04
IUPAC Name7-[chloro(difluoro)methyl]-N-(pyridin-3-ylmethyl)-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(NCc1cccnc1)c1cc2nc(-c3cccs3)cc(C(F)(F)Cl)n2n1
InChIInChI=1S/C18H12ClF2N5OS/c19-18(20,21)15-7-12(14-4-2-6-28-14)24-16-8-13(25-26(15)16)17(27)23-10-11-3-1-5-22-9-11/h1-9H,10H2,(H,23,27)
InChIKeyCPRMQWNAJUKCEQ-UHFFFAOYSA-N
XLogP4.07
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.84
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]thiophene-3-carboxamide
CID 89913832
US10100058, Example 108
CID 134539513
US10100058, Example 4
CID 134539764
US10100058, Example 229
CID 134539886
US10100058, Example 105
CID 134540034
US10100058, Example 225
CID 134540086
US10100058, Example 228
CID 134540119
N-(1-benzylpiperidin-4-yl)-5-(5-chlorothiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1000261
US10100058, Example 275
CID 134539929
N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 999432
5-(5-ethylthiophen-2-yl)-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 999629
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 7-[chloro(difluoro)methyl]-N-(pyridin-3-ylmethyl)-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of 7-[chloro(difluoro)methyl]-N-(pyridin-3-ylmethyl)-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 1045803) is 7-[chloro(difluoro)methyl]-N-(pyridin-3-ylmethyl)-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for 7-[chloro(difluoro)methyl]-N-(pyridin-3-ylmethyl)-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for 7-[chloro(difluoro)methyl]-N-(pyridin-3-ylmethyl)-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-2-carboxamide is O=C(NCc1cccnc1)c1cc2nc(-c3cccs3)cc(C(F)(F)Cl)n2n1.
What is the InChIKey of 7-[chloro(difluoro)methyl]-N-(pyridin-3-ylmethyl)-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is CPRMQWNAJUKCEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF2N5OS/c19-18(20,21)15-7-12(14-4-2-6-28-14)24-16-8-13(25-26(15)16)17(27)23-10-11-3-1-5-22-9-11/h1-9H,10H2,(H,23,27).
What are the key properties of 7-[chloro(difluoro)methyl]-N-(pyridin-3-ylmethyl)-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-2-carboxamide?
7-[chloro(difluoro)methyl]-N-(pyridin-3-ylmethyl)-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 419.84 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[chloro(difluoro)methyl]-N-(pyridin-3-ylmethyl)-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 1045803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).