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

C27H26F2N8O3S — CID 135197201

IUPACN-[3-[6-(difluoromethoxy)-3-methyl-3,4-dihydro-2H-1,4-benzothiazin-7-yl]-1-[2-(3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC1CSc2cc(-c3nn(CC(=O)N4CC=CCC4)cc3NC(=O)c3cnn4cccnc34)c(OC(F)F)cc2N1
InChIInChI=1S/C27H26F2N8O3S/c1-16-15-41-22-10-17(21(40-27(28)29)11-19(22)32-16)24-20(13-36(34-24)14-23(38)35-7-3-2-4-8-35)33-26(39)18-12-31-37-9-5-6-30-25(18)37/h2-3,5-6,9-13,16,27,32H,4,7-8,14-15H2,1H3,(H,33,39)
InChIKeyRFBZHSXCSARQJM-UHFFFAOYSA-N
MW580.62 g/mol
LogP4.14
Rot. Bonds7

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

N-[3-[6-(difluoromethoxy)-3-methyl-3,4-dihydro-2H-1,4-benzothiazin-7-yl]-1-[2-(3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 135197201) has the molecular formula C27H26F2N8O3S and a molecular weight of 580.62 g/mol. Its IUPAC name is N-[3-[6-(difluoromethoxy)-3-methyl-3,4-dihydro-2H-1,4-benzothiazin-7-yl]-1-[2-(3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[6-(difluoromethoxy)-3-methyl-3,4-dihydro-2H-1,4-benzothiazin-7-yl]-1-[2-(3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID135197201
Molecular FormulaC27H26F2N8O3S
Molecular Weight580.62 g/mol
Exact Mass580.18
IUPAC NameN-[3-[6-(difluoromethoxy)-3-methyl-3,4-dihydro-2H-1,4-benzothiazin-7-yl]-1-[2-(3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC1CSc2cc(-c3nn(CC(=O)N4CC=CCC4)cc3NC(=O)c3cnn4cccnc34)c(OC(F)F)cc2N1
InChIInChI=1S/C27H26F2N8O3S/c1-16-15-41-22-10-17(21(40-27(28)29)11-19(22)32-16)24-20(13-36(34-24)14-23(38)35-7-3-2-4-8-35)33-26(39)18-12-31-37-9-5-6-30-25(18)37/h2-3,5-6,9-13,16,27,32H,4,7-8,14-15H2,1H3,(H,33,39)
InChIKeyRFBZHSXCSARQJM-UHFFFAOYSA-N
XLogP4.14
TPSA118.68 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.62
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[6-(difluoromethoxy)-3-methyl-3,4-dihydro-2H-1,4-benzothiazin-7-yl]-1-[2-(3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[3-[6-(difluoromethoxy)-3-methyl-3,4-dihydro-2H-1,4-benzothiazin-7-yl]-1-[2-(3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 135197201) is N-[3-[6-(difluoromethoxy)-3-methyl-3,4-dihydro-2H-1,4-benzothiazin-7-yl]-1-[2-(3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[3-[6-(difluoromethoxy)-3-methyl-3,4-dihydro-2H-1,4-benzothiazin-7-yl]-1-[2-(3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[3-[6-(difluoromethoxy)-3-methyl-3,4-dihydro-2H-1,4-benzothiazin-7-yl]-1-[2-(3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CC1CSc2cc(-c3nn(CC(=O)N4CC=CCC4)cc3NC(=O)c3cnn4cccnc34)c(OC(F)F)cc2N1.
What is the InChIKey of N-[3-[6-(difluoromethoxy)-3-methyl-3,4-dihydro-2H-1,4-benzothiazin-7-yl]-1-[2-(3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is RFBZHSXCSARQJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N8O3S/c1-16-15-41-22-10-17(21(40-27(28)29)11-19(22)32-16)24-20(13-36(34-24)14-23(38)35-7-3-2-4-8-35)33-26(39)18-12-31-37-9-5-6-30-25(18)37/h2-3,5-6,9-13,16,27,32H,4,7-8,14-15H2,1H3,(H,33,39).
What are the key properties of N-[3-[6-(difluoromethoxy)-3-methyl-3,4-dihydro-2H-1,4-benzothiazin-7-yl]-1-[2-(3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[3-[6-(difluoromethoxy)-3-methyl-3,4-dihydro-2H-1,4-benzothiazin-7-yl]-1-[2-(3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 580.62 g/mol, XLogP of 4.14, 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)-3-methyl-3,4-dihydro-2H-1,4-benzothiazin-7-yl]-1-[2-(3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 135197201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).