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

C32H37F2N9O4S — CID 135186623

IUPACN-[3-[(2S)-6-(difluoromethoxy)-2-methyl-3,4-dihydro-2H-1,4-benzothiazin-7-yl]-1-[2-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC[C@H]1CNc2cc(OC(F)F)c(-c3nn(CC(=O)N4CCC(CN5CCOCC5)CC4)cc3NC(=O)c3cnn4cccnc34)cc2S1
InChIInChI=1S/C32H37F2N9O4S/c1-20-15-36-24-14-26(47-32(33)34)22(13-27(24)48-20)29-25(38-31(45)23-16-37-43-6-2-5-35-30(23)43)18-42(39-29)19-28(44)41-7-3-21(4-8-41)17-40-9-11-46-12-10-40/h2,5-6,13-14,16,18,20-21,32,36H,3-4,7-12,15,17,19H2,1H3,(H,38,45)/t20-/m0/s1
InChIKeyJICXMOHTRJFUGV-FQEVSTJZSA-N
MW681.77 g/mol
LogP3.92
Rot. Bonds9

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

N-[3-[(2S)-6-(difluoromethoxy)-2-methyl-3,4-dihydro-2H-1,4-benzothiazin-7-yl]-1-[2-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 135186623) has the molecular formula C32H37F2N9O4S and a molecular weight of 681.77 g/mol. Its IUPAC name is N-[3-[(2S)-6-(difluoromethoxy)-2-methyl-3,4-dihydro-2H-1,4-benzothiazin-7-yl]-1-[2-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[(2S)-6-(difluoromethoxy)-2-methyl-3,4-dihydro-2H-1,4-benzothiazin-7-yl]-1-[2-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID135186623
Molecular FormulaC32H37F2N9O4S
Molecular Weight681.77 g/mol
Exact Mass681.27
IUPAC NameN-[3-[(2S)-6-(difluoromethoxy)-2-methyl-3,4-dihydro-2H-1,4-benzothiazin-7-yl]-1-[2-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC[C@H]1CNc2cc(OC(F)F)c(-c3nn(CC(=O)N4CCC(CN5CCOCC5)CC4)cc3NC(=O)c3cnn4cccnc34)cc2S1
InChIInChI=1S/C32H37F2N9O4S/c1-20-15-36-24-14-26(47-32(33)34)22(13-27(24)48-20)29-25(38-31(45)23-16-37-43-6-2-5-35-30(23)43)18-42(39-29)19-28(44)41-7-3-21(4-8-41)17-40-9-11-46-12-10-40/h2,5-6,13-14,16,18,20-21,32,36H,3-4,7-12,15,17,19H2,1H3,(H,38,45)/t20-/m0/s1
InChIKeyJICXMOHTRJFUGV-FQEVSTJZSA-N
XLogP3.92
TPSA131.15 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.77
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze N-[3-[(2S)-6-(difluoromethoxy)-2-methyl-3,4-dihydro-2H-1,4-benzothiazin-7-yl]-1-[2-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide with MolForge

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Related Compounds

US11155557, Example 66
CID 135186614
US11155557, Example 120
CID 135186619
US11155557, Example 38
CID 135186621
US11155557, Example 6
CID 135186626
US11155557, Example 88
CID 135186850
US11155557, Example 99
CID 135186851
US11155557, Example 80
CID 135186971
US11155557, Example 61
CID 135188087
US11155557, Example 37
CID 135188095
US11155557, Example 105
CID 135197195
US11155557, Example 141
CID 135197199
US11155557, Example 111
CID 135197201

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2S)-6-(difluoromethoxy)-2-methyl-3,4-dihydro-2H-1,4-benzothiazin-7-yl]-1-[2-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[3-[(2S)-6-(difluoromethoxy)-2-methyl-3,4-dihydro-2H-1,4-benzothiazin-7-yl]-1-[2-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 135186623) is N-[3-[(2S)-6-(difluoromethoxy)-2-methyl-3,4-dihydro-2H-1,4-benzothiazin-7-yl]-1-[2-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[3-[(2S)-6-(difluoromethoxy)-2-methyl-3,4-dihydro-2H-1,4-benzothiazin-7-yl]-1-[2-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[3-[(2S)-6-(difluoromethoxy)-2-methyl-3,4-dihydro-2H-1,4-benzothiazin-7-yl]-1-[2-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is C[C@H]1CNc2cc(OC(F)F)c(-c3nn(CC(=O)N4CCC(CN5CCOCC5)CC4)cc3NC(=O)c3cnn4cccnc34)cc2S1.
What is the InChIKey of N-[3-[(2S)-6-(difluoromethoxy)-2-methyl-3,4-dihydro-2H-1,4-benzothiazin-7-yl]-1-[2-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is JICXMOHTRJFUGV-FQEVSTJZSA-N. The full InChI is InChI=1S/C32H37F2N9O4S/c1-20-15-36-24-14-26(47-32(33)34)22(13-27(24)48-20)29-25(38-31(45)23-16-37-43-6-2-5-35-30(23)43)18-42(39-29)19-28(44)41-7-3-21(4-8-41)17-40-9-11-46-12-10-40/h2,5-6,13-14,16,18,20-21,32,36H,3-4,7-12,15,17,19H2,1H3,(H,38,45)/t20-/m0/s1.
What are the key properties of N-[3-[(2S)-6-(difluoromethoxy)-2-methyl-3,4-dihydro-2H-1,4-benzothiazin-7-yl]-1-[2-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[3-[(2S)-6-(difluoromethoxy)-2-methyl-3,4-dihydro-2H-1,4-benzothiazin-7-yl]-1-[2-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 681.77 g/mol, XLogP of 3.92, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2S)-6-(difluoromethoxy)-2-methyl-3,4-dihydro-2H-1,4-benzothiazin-7-yl]-1-[2-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 135186623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).