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

C24H24F2N8O3S — CID 135197195

IUPACN-[3-[6-(difluoromethoxy)-2-methyl-3,4-dihydro-2H-1,4-benzothiazin-7-yl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC1CNc2cc(OC(F)F)c(-c3nn(CC(=O)N(C)C)cc3NC(=O)c3cnn4cccnc34)cc2S1
InChIInChI=1S/C24H24F2N8O3S/c1-13-9-28-16-8-18(37-24(25)26)14(7-19(16)38-13)21-17(11-33(31-21)12-20(35)32(2)3)30-23(36)15-10-29-34-6-4-5-27-22(15)34/h4-8,10-11,13,24,28H,9,12H2,1-3H3,(H,30,36)
InChIKeyAMZQFQCQAMXIPR-UHFFFAOYSA-N
MW542.57 g/mol
LogP3.44
Rot. Bonds7

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

N-[3-[6-(difluoromethoxy)-2-methyl-3,4-dihydro-2H-1,4-benzothiazin-7-yl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 135197195) has the molecular formula C24H24F2N8O3S and a molecular weight of 542.57 g/mol. Its IUPAC name is N-[3-[6-(difluoromethoxy)-2-methyl-3,4-dihydro-2H-1,4-benzothiazin-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-methyl-3,4-dihydro-2H-1,4-benzothiazin-7-yl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID135197195
Molecular FormulaC24H24F2N8O3S
Molecular Weight542.57 g/mol
Exact Mass542.17
IUPAC NameN-[3-[6-(difluoromethoxy)-2-methyl-3,4-dihydro-2H-1,4-benzothiazin-7-yl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC1CNc2cc(OC(F)F)c(-c3nn(CC(=O)N(C)C)cc3NC(=O)c3cnn4cccnc34)cc2S1
InChIInChI=1S/C24H24F2N8O3S/c1-13-9-28-16-8-18(37-24(25)26)14(7-19(16)38-13)21-17(11-33(31-21)12-20(35)32(2)3)30-23(36)15-10-29-34-6-4-5-27-22(15)34/h4-8,10-11,13,24,28H,9,12H2,1-3H3,(H,30,36)
InChIKeyAMZQFQCQAMXIPR-UHFFFAOYSA-N
XLogP3.44
TPSA118.68 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.57
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[3-[6-(difluoromethoxy)-2-methyl-3,4-dihydro-2H-1,4-benzothiazin-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-methyl-3,4-dihydro-2H-1,4-benzothiazin-7-yl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 135197195) is N-[3-[6-(difluoromethoxy)-2-methyl-3,4-dihydro-2H-1,4-benzothiazin-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-methyl-3,4-dihydro-2H-1,4-benzothiazin-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-methyl-3,4-dihydro-2H-1,4-benzothiazin-7-yl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CC1CNc2cc(OC(F)F)c(-c3nn(CC(=O)N(C)C)cc3NC(=O)c3cnn4cccnc34)cc2S1.
What is the InChIKey of N-[3-[6-(difluoromethoxy)-2-methyl-3,4-dihydro-2H-1,4-benzothiazin-7-yl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is AMZQFQCQAMXIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N8O3S/c1-13-9-28-16-8-18(37-24(25)26)14(7-19(16)38-13)21-17(11-33(31-21)12-20(35)32(2)3)30-23(36)15-10-29-34-6-4-5-27-22(15)34/h4-8,10-11,13,24,28H,9,12H2,1-3H3,(H,30,36).
What are the key properties of N-[3-[6-(difluoromethoxy)-2-methyl-3,4-dihydro-2H-1,4-benzothiazin-7-yl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[3-[6-(difluoromethoxy)-2-methyl-3,4-dihydro-2H-1,4-benzothiazin-7-yl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 542.57 g/mol, XLogP of 3.44, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-(difluoromethoxy)-2-methyl-3,4-dihydro-2H-1,4-benzothiazin-7-yl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 135197195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).