N-[3-[6-(difluoromethoxy)-2,3-dihydro-1,4-benzoxathiin-7-yl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C23H21F2N7O4S — CID 135186619

IUPACN-[3-[6-(difluoromethoxy)-2,3-dihydro-1,4-benzoxathiin-7-yl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN(C)C(=O)Cn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc3c(cc2OC(F)F)SCCO3)n1
InChIInChI=1S/C23H21F2N7O4S/c1-30(2)19(33)12-31-11-15(28-22(34)14-10-27-32-5-3-4-26-21(14)32)20(29-31)13-8-17-18(37-7-6-35-17)9-16(13)36-23(24)25/h3-5,8-11,23H,6-7,12H2,1-2H3,(H,28,34)
InChIKeyCTFKXNWUOQESJV-UHFFFAOYSA-N
MW529.53 g/mol
LogP3.02
Rot. Bonds7

About N-[3-[6-(difluoromethoxy)-2,3-dihydro-1,4-benzoxathiin-7-yl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-[6-(difluoromethoxy)-2,3-dihydro-1,4-benzoxathiin-7-yl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 135186619) has the molecular formula C23H21F2N7O4S and a molecular weight of 529.53 g/mol. Its IUPAC name is N-[3-[6-(difluoromethoxy)-2,3-dihydro-1,4-benzoxathiin-7-yl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[6-(difluoromethoxy)-2,3-dihydro-1,4-benzoxathiin-7-yl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID135186619
Molecular FormulaC23H21F2N7O4S
Molecular Weight529.53 g/mol
Exact Mass529.13
IUPAC NameN-[3-[6-(difluoromethoxy)-2,3-dihydro-1,4-benzoxathiin-7-yl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN(C)C(=O)Cn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc3c(cc2OC(F)F)SCCO3)n1
InChIInChI=1S/C23H21F2N7O4S/c1-30(2)19(33)12-31-11-15(28-22(34)14-10-27-32-5-3-4-26-21(14)32)20(29-31)13-8-17-18(37-7-6-35-17)9-16(13)36-23(24)25/h3-5,8-11,23H,6-7,12H2,1-2H3,(H,28,34)
InChIKeyCTFKXNWUOQESJV-UHFFFAOYSA-N
XLogP3.02
TPSA115.88 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.53
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze N-[3-[6-(difluoromethoxy)-2,3-dihydro-1,4-benzoxathiin-7-yl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide with MolForge

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Related Compounds

N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-([[4-(methylsulfanyl)phenyl]methyl]amino)-ethyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118522478
US11155557, Example 149
CID 135186611
US11155557, Example 66
CID 135186614
US11155557, Example 89
CID 135186622
US11155557, Example 45
CID 135186623
US11155557, Example 6
CID 135186626
US11155557, Example 88
CID 135186850
US11155557, Example 99
CID 135186851
US11155557, Example 109
CID 135186856
US11155557, Example 80
CID 135186971
US11155557, Example 37
CID 135188095
US11155557, Example 147
CID 135188113

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-(difluoromethoxy)-2,3-dihydro-1,4-benzoxathiin-7-yl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[3-[6-(difluoromethoxy)-2,3-dihydro-1,4-benzoxathiin-7-yl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 135186619) is N-[3-[6-(difluoromethoxy)-2,3-dihydro-1,4-benzoxathiin-7-yl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[3-[6-(difluoromethoxy)-2,3-dihydro-1,4-benzoxathiin-7-yl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[3-[6-(difluoromethoxy)-2,3-dihydro-1,4-benzoxathiin-7-yl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CN(C)C(=O)Cn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc3c(cc2OC(F)F)SCCO3)n1.
What is the InChIKey of N-[3-[6-(difluoromethoxy)-2,3-dihydro-1,4-benzoxathiin-7-yl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is CTFKXNWUOQESJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N7O4S/c1-30(2)19(33)12-31-11-15(28-22(34)14-10-27-32-5-3-4-26-21(14)32)20(29-31)13-8-17-18(37-7-6-35-17)9-16(13)36-23(24)25/h3-5,8-11,23H,6-7,12H2,1-2H3,(H,28,34).
What are the key properties of N-[3-[6-(difluoromethoxy)-2,3-dihydro-1,4-benzoxathiin-7-yl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[3-[6-(difluoromethoxy)-2,3-dihydro-1,4-benzoxathiin-7-yl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 529.53 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-(difluoromethoxy)-2,3-dihydro-1,4-benzoxathiin-7-yl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 135186619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).