N-[3-[5-(difluoromethoxy)-1-benzothiophen-6-yl]-1-[2-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C31H32F2N8O4S — CID 135197204

IUPACN-[3-[5-(difluoromethoxy)-1-benzothiophen-6-yl]-1-[2-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(Nc1cn(CC(=O)N2CCC(CN3CCOCC3)CC2)nc1-c1cc2sccc2cc1OC(F)F)c1cnn2cccnc12
InChIInChI=1S/C31H32F2N8O4S/c32-31(33)45-25-14-21-4-13-46-26(21)15-22(25)28-24(36-30(43)23-16-35-41-6-1-5-34-29(23)41)18-40(37-28)19-27(42)39-7-2-20(3-8-39)17-38-9-11-44-12-10-38/h1,4-6,13-16,18,20,31H,2-3,7-12,17,19H2,(H,36,43)
InChIKeyVUXUUILULMMOQJ-UHFFFAOYSA-N
MW650.71 g/mol
LogP4.23
Rot. Bonds9

About N-[3-[5-(difluoromethoxy)-1-benzothiophen-6-yl]-1-[2-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-[5-(difluoromethoxy)-1-benzothiophen-6-yl]-1-[2-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 135197204) has the molecular formula C31H32F2N8O4S and a molecular weight of 650.71 g/mol. Its IUPAC name is N-[3-[5-(difluoromethoxy)-1-benzothiophen-6-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-[5-(difluoromethoxy)-1-benzothiophen-6-yl]-1-[2-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID135197204
Molecular FormulaC31H32F2N8O4S
Molecular Weight650.71 g/mol
Exact Mass650.22
IUPAC NameN-[3-[5-(difluoromethoxy)-1-benzothiophen-6-yl]-1-[2-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(Nc1cn(CC(=O)N2CCC(CN3CCOCC3)CC2)nc1-c1cc2sccc2cc1OC(F)F)c1cnn2cccnc12
InChIInChI=1S/C31H32F2N8O4S/c32-31(33)45-25-14-21-4-13-46-26(21)15-22(25)28-24(36-30(43)23-16-35-41-6-1-5-34-29(23)41)18-40(37-28)19-27(42)39-7-2-20(3-8-39)17-38-9-11-44-12-10-38/h1,4-6,13-16,18,20,31H,2-3,7-12,17,19H2,(H,36,43)
InChIKeyVUXUUILULMMOQJ-UHFFFAOYSA-N
XLogP4.23
TPSA119.12 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.71
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(difluoromethoxy)-1-benzothiophen-6-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-[5-(difluoromethoxy)-1-benzothiophen-6-yl]-1-[2-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 135197204) is N-[3-[5-(difluoromethoxy)-1-benzothiophen-6-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-[5-(difluoromethoxy)-1-benzothiophen-6-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-[5-(difluoromethoxy)-1-benzothiophen-6-yl]-1-[2-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C(Nc1cn(CC(=O)N2CCC(CN3CCOCC3)CC2)nc1-c1cc2sccc2cc1OC(F)F)c1cnn2cccnc12.
What is the InChIKey of N-[3-[5-(difluoromethoxy)-1-benzothiophen-6-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 VUXUUILULMMOQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F2N8O4S/c32-31(33)45-25-14-21-4-13-46-26(21)15-22(25)28-24(36-30(43)23-16-35-41-6-1-5-34-29(23)41)18-40(37-28)19-27(42)39-7-2-20(3-8-39)17-38-9-11-44-12-10-38/h1,4-6,13-16,18,20,31H,2-3,7-12,17,19H2,(H,36,43).
What are the key properties of N-[3-[5-(difluoromethoxy)-1-benzothiophen-6-yl]-1-[2-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[3-[5-(difluoromethoxy)-1-benzothiophen-6-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 650.71 g/mol, XLogP of 4.23, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(difluoromethoxy)-1-benzothiophen-6-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 135197204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).