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

C22H20F2N8O3S — CID 142393125

IUPACN-[3-[6-(difluoromethoxy)-3-oxo-4H-1,4-benzothiazin-7-yl]-1-[2-(methylamino)ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCNCCn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc3c(cc2OC(F)F)NC(=O)CS3)n1
InChIInChI=1S/C22H20F2N8O3S/c1-25-4-6-31-10-15(29-21(34)13-9-27-32-5-2-3-26-20(13)32)19(30-31)12-7-17-14(28-18(33)11-36-17)8-16(12)35-22(23)24/h2-3,5,7-10,22,25H,4,6,11H2,1H3,(H,28,33)(H,29,34)
InChIKeyKPCROHRIDAGSMC-UHFFFAOYSA-N
MW514.52 g/mol
LogP2.71
Rot. Bonds8

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

N-[3-[6-(difluoromethoxy)-3-oxo-4H-1,4-benzothiazin-7-yl]-1-[2-(methylamino)ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 142393125) has the molecular formula C22H20F2N8O3S and a molecular weight of 514.52 g/mol. Its IUPAC name is N-[3-[6-(difluoromethoxy)-3-oxo-4H-1,4-benzothiazin-7-yl]-1-[2-(methylamino)ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[6-(difluoromethoxy)-3-oxo-4H-1,4-benzothiazin-7-yl]-1-[2-(methylamino)ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID142393125
Molecular FormulaC22H20F2N8O3S
Molecular Weight514.52 g/mol
Exact Mass514.13
IUPAC NameN-[3-[6-(difluoromethoxy)-3-oxo-4H-1,4-benzothiazin-7-yl]-1-[2-(methylamino)ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCNCCn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc3c(cc2OC(F)F)NC(=O)CS3)n1
InChIInChI=1S/C22H20F2N8O3S/c1-25-4-6-31-10-15(29-21(34)13-9-27-32-5-2-3-26-20(13)32)19(30-31)12-7-17-14(28-18(33)11-36-17)8-16(12)35-22(23)24/h2-3,5,7-10,22,25H,4,6,11H2,1H3,(H,28,33)(H,29,34)
InChIKeyKPCROHRIDAGSMC-UHFFFAOYSA-N
XLogP2.71
TPSA127.47 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.52
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[3-[6-(difluoromethoxy)-3-oxo-4H-1,4-benzothiazin-7-yl]-1-[2-(methylamino)ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[3-[6-(difluoromethoxy)-3-oxo-4H-1,4-benzothiazin-7-yl]-1-[2-(methylamino)ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 142393125) is N-[3-[6-(difluoromethoxy)-3-oxo-4H-1,4-benzothiazin-7-yl]-1-[2-(methylamino)ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[3-[6-(difluoromethoxy)-3-oxo-4H-1,4-benzothiazin-7-yl]-1-[2-(methylamino)ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[3-[6-(difluoromethoxy)-3-oxo-4H-1,4-benzothiazin-7-yl]-1-[2-(methylamino)ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CNCCn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc3c(cc2OC(F)F)NC(=O)CS3)n1.
What is the InChIKey of N-[3-[6-(difluoromethoxy)-3-oxo-4H-1,4-benzothiazin-7-yl]-1-[2-(methylamino)ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is KPCROHRIDAGSMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N8O3S/c1-25-4-6-31-10-15(29-21(34)13-9-27-32-5-2-3-26-20(13)32)19(30-31)12-7-17-14(28-18(33)11-36-17)8-16(12)35-22(23)24/h2-3,5,7-10,22,25H,4,6,11H2,1H3,(H,28,33)(H,29,34).
What are the key properties of N-[3-[6-(difluoromethoxy)-3-oxo-4H-1,4-benzothiazin-7-yl]-1-[2-(methylamino)ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[3-[6-(difluoromethoxy)-3-oxo-4H-1,4-benzothiazin-7-yl]-1-[2-(methylamino)ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 514.52 g/mol, XLogP of 2.71, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-(difluoromethoxy)-3-oxo-4H-1,4-benzothiazin-7-yl]-1-[2-(methylamino)ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 142393125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).