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

C30H33F2N9O4S — CID 146236144

IUPACN-[3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzothiazin-7-yl]-1-[2-(4-morpholin-4-ylpiperidin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(Nc1cn(CC(=O)N2CCC(N3CCOCC3)CC2)nc1-c1cc2c(cc1OC(F)F)NCCS2)c1cnn2cccnc12
InChIInChI=1S/C30H33F2N9O4S/c31-30(32)45-24-15-22-25(46-13-5-33-22)14-20(24)27-23(36-29(43)21-16-35-41-6-1-4-34-28(21)41)17-40(37-27)18-26(42)39-7-2-19(3-8-39)38-9-11-44-12-10-38/h1,4,6,14-17,19,30,33H,2-3,5,7-13,18H2,(H,36,43)
InChIKeyYDNLQKCCXTTYJU-UHFFFAOYSA-N
MW653.72 g/mol
LogP3.29
Rot. Bonds8

About N-[3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzothiazin-7-yl]-1-[2-(4-morpholin-4-ylpiperidin-1-yl)-2-oxoethyl]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-(4-morpholin-4-ylpiperidin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 146236144) has the molecular formula C30H33F2N9O4S and a molecular weight of 653.72 g/mol. Its IUPAC name is N-[3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzothiazin-7-yl]-1-[2-(4-morpholin-4-ylpiperidin-1-yl)-2-oxoethyl]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-(4-morpholin-4-ylpiperidin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID146236144
Molecular FormulaC30H33F2N9O4S
Molecular Weight653.72 g/mol
Exact Mass653.23
IUPAC NameN-[3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzothiazin-7-yl]-1-[2-(4-morpholin-4-ylpiperidin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(Nc1cn(CC(=O)N2CCC(N3CCOCC3)CC2)nc1-c1cc2c(cc1OC(F)F)NCCS2)c1cnn2cccnc12
InChIInChI=1S/C30H33F2N9O4S/c31-30(32)45-24-15-22-25(46-13-5-33-22)14-20(24)27-23(36-29(43)21-16-35-41-6-1-4-34-28(21)41)17-40(37-27)18-26(42)39-7-2-19(3-8-39)38-9-11-44-12-10-38/h1,4,6,14-17,19,30,33H,2-3,5,7-13,18H2,(H,36,43)
InChIKeyYDNLQKCCXTTYJU-UHFFFAOYSA-N
XLogP3.29
TPSA131.15 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.72
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze N-[3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzothiazin-7-yl]-1-[2-(4-morpholin-4-ylpiperidin-1-yl)-2-oxoethyl]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-(4-morpholin-4-ylpiperidin-1-yl)-2-oxoethyl]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-(4-morpholin-4-ylpiperidin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 146236144) is N-[3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzothiazin-7-yl]-1-[2-(4-morpholin-4-ylpiperidin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzothiazin-7-yl]-1-[2-(4-morpholin-4-ylpiperidin-1-yl)-2-oxoethyl]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-(4-morpholin-4-ylpiperidin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C(Nc1cn(CC(=O)N2CCC(N3CCOCC3)CC2)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-(4-morpholin-4-ylpiperidin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is YDNLQKCCXTTYJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F2N9O4S/c31-30(32)45-24-15-22-25(46-13-5-33-22)14-20(24)27-23(36-29(43)21-16-35-41-6-1-4-34-28(21)41)17-40(37-27)18-26(42)39-7-2-19(3-8-39)38-9-11-44-12-10-38/h1,4,6,14-17,19,30,33H,2-3,5,7-13,18H2,(H,36,43).
What are the key properties of N-[3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzothiazin-7-yl]-1-[2-(4-morpholin-4-ylpiperidin-1-yl)-2-oxoethyl]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-(4-morpholin-4-ylpiperidin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 653.72 g/mol, XLogP of 3.29, 8 rotatable bonds, 2 hydrogen bond donors, and 12 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-(4-morpholin-4-ylpiperidin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 146236144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).