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

C22H22F2N8O2S — CID 135186971

IUPACN-[1-(2-aminoethyl)-3-[6-(difluoromethoxy)-2-methyl-3,4-dihydro-2H-1,4-benzothiazin-7-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC1CNc2cc(OC(F)F)c(-c3nn(CCN)cc3NC(=O)c3cnn4cccnc34)cc2S1
InChIInChI=1S/C22H22F2N8O2S/c1-12-9-27-15-8-17(34-22(23)24)13(7-18(15)35-12)19-16(11-31(30-19)6-3-25)29-21(33)14-10-28-32-5-2-4-26-20(14)32/h2,4-5,7-8,10-12,22,27H,3,6,9,25H2,1H3,(H,29,33)
InChIKeyPZOQZOSYOIFOQO-UHFFFAOYSA-N
MW500.54 g/mol
LogP3.31
Rot. Bonds7

About N-[1-(2-aminoethyl)-3-[6-(difluoromethoxy)-2-methyl-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)-2-methyl-3,4-dihydro-2H-1,4-benzothiazin-7-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 135186971) has the molecular formula C22H22F2N8O2S and a molecular weight of 500.54 g/mol. Its IUPAC name is N-[1-(2-aminoethyl)-3-[6-(difluoromethoxy)-2-methyl-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)-2-methyl-3,4-dihydro-2H-1,4-benzothiazin-7-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID135186971
Molecular FormulaC22H22F2N8O2S
Molecular Weight500.54 g/mol
Exact Mass500.16
IUPAC NameN-[1-(2-aminoethyl)-3-[6-(difluoromethoxy)-2-methyl-3,4-dihydro-2H-1,4-benzothiazin-7-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC1CNc2cc(OC(F)F)c(-c3nn(CCN)cc3NC(=O)c3cnn4cccnc34)cc2S1
InChIInChI=1S/C22H22F2N8O2S/c1-12-9-27-15-8-17(34-22(23)24)13(7-18(15)35-12)19-16(11-31(30-19)6-3-25)29-21(33)14-10-28-32-5-2-4-26-20(14)32/h2,4-5,7-8,10-12,22,27H,3,6,9,25H2,1H3,(H,29,33)
InChIKeyPZOQZOSYOIFOQO-UHFFFAOYSA-N
XLogP3.31
TPSA124.39 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.54
LogP ≤ 53.31
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)-2-methyl-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)-2-methyl-3,4-dihydro-2H-1,4-benzothiazin-7-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 135186971) is N-[1-(2-aminoethyl)-3-[6-(difluoromethoxy)-2-methyl-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)-2-methyl-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)-2-methyl-3,4-dihydro-2H-1,4-benzothiazin-7-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CC1CNc2cc(OC(F)F)c(-c3nn(CCN)cc3NC(=O)c3cnn4cccnc34)cc2S1.
What is the InChIKey of N-[1-(2-aminoethyl)-3-[6-(difluoromethoxy)-2-methyl-3,4-dihydro-2H-1,4-benzothiazin-7-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is PZOQZOSYOIFOQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N8O2S/c1-12-9-27-15-8-17(34-22(23)24)13(7-18(15)35-12)19-16(11-31(30-19)6-3-25)29-21(33)14-10-28-32-5-2-4-26-20(14)32/h2,4-5,7-8,10-12,22,27H,3,6,9,25H2,1H3,(H,29,33).
What are the key properties of N-[1-(2-aminoethyl)-3-[6-(difluoromethoxy)-2-methyl-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)-2-methyl-3,4-dihydro-2H-1,4-benzothiazin-7-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 500.54 g/mol, XLogP of 3.31, 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)-2-methyl-3,4-dihydro-2H-1,4-benzothiazin-7-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 135186971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).