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

C25H26F2N8O3S — CID 146236176

IUPACN-[3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzothiazin-7-yl]-1-[2-[[(3R)-oxolan-3-yl]amino]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(Nc1cn(CCN[C@@H]2CCOC2)nc1-c1cc2c(cc1OC(F)F)NCCS2)c1cnn2cccnc12
InChIInChI=1S/C25H26F2N8O3S/c26-25(27)38-20-11-18-21(39-9-5-29-18)10-16(20)22-19(13-34(33-22)7-4-28-15-2-8-37-14-15)32-24(36)17-12-31-35-6-1-3-30-23(17)35/h1,3,6,10-13,15,25,28-29H,2,4-5,7-9,14H2,(H,32,36)/t15-/m1/s1
InChIKeyBLVCWVSYQABHSB-OAHLLOKOSA-N
MW556.60 g/mol
LogP3.34
Rot. Bonds9

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

N-[3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzothiazin-7-yl]-1-[2-[[(3R)-oxolan-3-yl]amino]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 146236176) has the molecular formula C25H26F2N8O3S and a molecular weight of 556.60 g/mol. Its IUPAC name is N-[3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzothiazin-7-yl]-1-[2-[[(3R)-oxolan-3-yl]amino]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzothiazin-7-yl]-1-[2-[[(3R)-oxolan-3-yl]amino]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID146236176
Molecular FormulaC25H26F2N8O3S
Molecular Weight556.60 g/mol
Exact Mass556.18
IUPAC NameN-[3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzothiazin-7-yl]-1-[2-[[(3R)-oxolan-3-yl]amino]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(Nc1cn(CCN[C@@H]2CCOC2)nc1-c1cc2c(cc1OC(F)F)NCCS2)c1cnn2cccnc12
InChIInChI=1S/C25H26F2N8O3S/c26-25(27)38-20-11-18-21(39-9-5-29-18)10-16(20)22-19(13-34(33-22)7-4-28-15-2-8-37-14-15)32-24(36)17-12-31-35-6-1-3-30-23(17)35/h1,3,6,10-13,15,25,28-29H,2,4-5,7-9,14H2,(H,32,36)/t15-/m1/s1
InChIKeyBLVCWVSYQABHSB-OAHLLOKOSA-N
XLogP3.34
TPSA119.63 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.60
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze N-[3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzothiazin-7-yl]-1-[2-[[(3R)-oxolan-3-yl]amino]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzothiazin-7-yl]-1-[2-[[(3R)-oxolan-3-yl]amino]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzothiazin-7-yl]-1-[2-[[(3R)-oxolan-3-yl]amino]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 146236176) is N-[3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzothiazin-7-yl]-1-[2-[[(3R)-oxolan-3-yl]amino]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzothiazin-7-yl]-1-[2-[[(3R)-oxolan-3-yl]amino]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzothiazin-7-yl]-1-[2-[[(3R)-oxolan-3-yl]amino]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C(Nc1cn(CCN[C@@H]2CCOC2)nc1-c1cc2c(cc1OC(F)F)NCCS2)c1cnn2cccnc12.
What is the InChIKey of N-[3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzothiazin-7-yl]-1-[2-[[(3R)-oxolan-3-yl]amino]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is BLVCWVSYQABHSB-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H26F2N8O3S/c26-25(27)38-20-11-18-21(39-9-5-29-18)10-16(20)22-19(13-34(33-22)7-4-28-15-2-8-37-14-15)32-24(36)17-12-31-35-6-1-3-30-23(17)35/h1,3,6,10-13,15,25,28-29H,2,4-5,7-9,14H2,(H,32,36)/t15-/m1/s1.
What are the key properties of N-[3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzothiazin-7-yl]-1-[2-[[(3R)-oxolan-3-yl]amino]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzothiazin-7-yl]-1-[2-[[(3R)-oxolan-3-yl]amino]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 556.60 g/mol, XLogP of 3.34, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzothiazin-7-yl]-1-[2-[[(3R)-oxolan-3-yl]amino]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 146236176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).