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

C21H20F2N8O2S — CID 135200225

IUPACN-[1-(2-aminoethyl)-3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzothiazin-7-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESNCCn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc3c(cc2OC(F)F)NCCS3)n1
InChIInChI=1S/C21H20F2N8O2S/c22-21(23)33-16-9-14-17(34-7-4-25-14)8-12(16)18-15(11-30(29-18)6-2-24)28-20(32)13-10-27-31-5-1-3-26-19(13)31/h1,3,5,8-11,21,25H,2,4,6-7,24H2,(H,28,32)
InChIKeyDUODMCPFBKQMHD-UHFFFAOYSA-N
MW486.51 g/mol
LogP2.92
Rot. Bonds7

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

N-[1-(2-aminoethyl)-3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzothiazin-7-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 135200225) has the molecular formula C21H20F2N8O2S and a molecular weight of 486.51 g/mol. Its IUPAC name is N-[1-(2-aminoethyl)-3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzothiazin-7-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[1-(2-aminoethyl)-3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzothiazin-7-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID135200225
Molecular FormulaC21H20F2N8O2S
Molecular Weight486.51 g/mol
Exact Mass486.14
IUPAC NameN-[1-(2-aminoethyl)-3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzothiazin-7-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESNCCn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc3c(cc2OC(F)F)NCCS3)n1
InChIInChI=1S/C21H20F2N8O2S/c22-21(23)33-16-9-14-17(34-7-4-25-14)8-12(16)18-15(11-30(29-18)6-2-24)28-20(32)13-10-27-31-5-1-3-26-19(13)31/h1,3,5,8-11,21,25H,2,4,6-7,24H2,(H,28,32)
InChIKeyDUODMCPFBKQMHD-UHFFFAOYSA-N
XLogP2.92
TPSA124.39 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.51
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-aminoethyl)-3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzothiazin-7-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[1-(2-aminoethyl)-3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzothiazin-7-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 135200225) is N-[1-(2-aminoethyl)-3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzothiazin-7-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[1-(2-aminoethyl)-3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzothiazin-7-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[1-(2-aminoethyl)-3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzothiazin-7-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is NCCn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc3c(cc2OC(F)F)NCCS3)n1.
What is the InChIKey of N-[1-(2-aminoethyl)-3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzothiazin-7-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is DUODMCPFBKQMHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N8O2S/c22-21(23)33-16-9-14-17(34-7-4-25-14)8-12(16)18-15(11-30(29-18)6-2-24)28-20(32)13-10-27-31-5-1-3-26-19(13)31/h1,3,5,8-11,21,25H,2,4,6-7,24H2,(H,28,32).
What are the key properties of N-[1-(2-aminoethyl)-3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzothiazin-7-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[1-(2-aminoethyl)-3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzothiazin-7-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 486.51 g/mol, XLogP of 2.92, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-aminoethyl)-3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzothiazin-7-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 135200225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).