N-[3-[5-(azetidin-3-ylsulfanyl)-2-(difluoromethoxy)phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C21H19F2N7O2S — CID 155429365

IUPACN-[3-[5-(azetidin-3-ylsulfanyl)-2-(difluoromethoxy)phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc(SC3CNC3)ccc2OC(F)F)n1
InChIInChI=1S/C21H19F2N7O2S/c1-29-11-16(27-20(31)15-10-26-30-6-2-5-25-19(15)30)18(28-29)14-7-12(33-13-8-24-9-13)3-4-17(14)32-21(22)23/h2-7,10-11,13,21,24H,8-9H2,1H3,(H,27,31)
InChIKeyXEFUFMGQFOCIRD-UHFFFAOYSA-N
MW471.49 g/mol
LogP3.05
Rot. Bonds7

About N-[3-[5-(azetidin-3-ylsulfanyl)-2-(difluoromethoxy)phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-[5-(azetidin-3-ylsulfanyl)-2-(difluoromethoxy)phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 155429365) has the molecular formula C21H19F2N7O2S and a molecular weight of 471.49 g/mol. Its IUPAC name is N-[3-[5-(azetidin-3-ylsulfanyl)-2-(difluoromethoxy)phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[5-(azetidin-3-ylsulfanyl)-2-(difluoromethoxy)phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID155429365
Molecular FormulaC21H19F2N7O2S
Molecular Weight471.49 g/mol
Exact Mass471.13
IUPAC NameN-[3-[5-(azetidin-3-ylsulfanyl)-2-(difluoromethoxy)phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc(SC3CNC3)ccc2OC(F)F)n1
InChIInChI=1S/C21H19F2N7O2S/c1-29-11-16(27-20(31)15-10-26-30-6-2-5-25-19(15)30)18(28-29)14-7-12(33-13-8-24-9-13)3-4-17(14)32-21(22)23/h2-7,10-11,13,21,24H,8-9H2,1H3,(H,27,31)
InChIKeyXEFUFMGQFOCIRD-UHFFFAOYSA-N
XLogP3.05
TPSA98.37 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.49
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-[3-[2-(difluoromethoxy)-5-(oxetan-3-ylsulfanyl)phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 129178193
N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 129178158
N-[3-[2-(difluoromethoxy)-5-(2-hydroxyethylsulfanyl)phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 155410458
N-[3-[2-(difluoromethoxy)-5-(1,3-difluoropropan-2-ylsulfanyl)phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 129164811
N-[3-[5-(azetidin-3-ylsulfonyl)-2-(difluoromethoxy)phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 155410483
N-[3-[2-(difluoromethoxy)-5-(1-pyrrolidin-3-ylpyrazol-4-yl)oxyphenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 164729839
N-[1-[3-(cyanomethyl)azetidin-3-yl]-3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 129164808
N-[3-[2-(difluoromethoxy)-5-(oxetan-3-ylsulfanyl)phenyl]-1-[[(2R)-1-methylpyrrolidin-2-yl]methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 129177975
N-[5-[2-(difluoromethoxy)-5-piperidin-4-ylsulfanylphenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 135378798
N-[3-[2-(difluoromethoxy)-5-[1-(3-methylcyclobutyl)pyrazol-4-yl]oxyphenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 164949978
N-[3-[2-(difluoromethoxy)-5-[4-fluoro-3-(3-hydroxyazetidin-3-yl)phenoxy]phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 164729998
N-[3-[5-butylsulfonyl-2-(difluoromethoxy)phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 159259718

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(azetidin-3-ylsulfanyl)-2-(difluoromethoxy)phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[3-[5-(azetidin-3-ylsulfanyl)-2-(difluoromethoxy)phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 155429365) is N-[3-[5-(azetidin-3-ylsulfanyl)-2-(difluoromethoxy)phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[3-[5-(azetidin-3-ylsulfanyl)-2-(difluoromethoxy)phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[3-[5-(azetidin-3-ylsulfanyl)-2-(difluoromethoxy)phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is Cn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc(SC3CNC3)ccc2OC(F)F)n1.
What is the InChIKey of N-[3-[5-(azetidin-3-ylsulfanyl)-2-(difluoromethoxy)phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is XEFUFMGQFOCIRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N7O2S/c1-29-11-16(27-20(31)15-10-26-30-6-2-5-25-19(15)30)18(28-29)14-7-12(33-13-8-24-9-13)3-4-17(14)32-21(22)23/h2-7,10-11,13,21,24H,8-9H2,1H3,(H,27,31).
What are the key properties of N-[3-[5-(azetidin-3-ylsulfanyl)-2-(difluoromethoxy)phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[3-[5-(azetidin-3-ylsulfanyl)-2-(difluoromethoxy)phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 471.49 g/mol, XLogP of 3.05, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(azetidin-3-ylsulfanyl)-2-(difluoromethoxy)phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 155429365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).