N-[3-[2-(difluoromethoxy)-5-(oxan-4-ylsulfanyl)phenyl]-1-[2-[4-[methyl(oxetan-3-yl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C33H38F2N8O5S — CID 135379257

IUPACN-[3-[2-(difluoromethoxy)-5-(oxan-4-ylsulfanyl)phenyl]-1-[2-[4-[methyl(oxetan-3-yl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN(C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(SC4CCOCC4)ccc3OC(F)F)n2)CC1)C1COC1
InChIInChI=1S/C33H38F2N8O5S/c1-40(22-19-47-20-22)21-5-11-41(12-6-21)29(44)18-42-17-27(38-32(45)26-16-37-43-10-2-9-36-31(26)43)30(39-42)25-15-24(3-4-28(25)48-33(34)35)49-23-7-13-46-14-8-23/h2-4,9-10,15-17,21-23,33H,5-8,11-14,18-20H2,1H3,(H,38,45)
InChIKeyQECVRNATOPBNCG-UHFFFAOYSA-N
MW696.78 g/mol
LogP4.04
Rot. Bonds11

About N-[3-[2-(difluoromethoxy)-5-(oxan-4-ylsulfanyl)phenyl]-1-[2-[4-[methyl(oxetan-3-yl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-[2-(difluoromethoxy)-5-(oxan-4-ylsulfanyl)phenyl]-1-[2-[4-[methyl(oxetan-3-yl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 135379257) has the molecular formula C33H38F2N8O5S and a molecular weight of 696.78 g/mol. Its IUPAC name is N-[3-[2-(difluoromethoxy)-5-(oxan-4-ylsulfanyl)phenyl]-1-[2-[4-[methyl(oxetan-3-yl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[2-(difluoromethoxy)-5-(oxan-4-ylsulfanyl)phenyl]-1-[2-[4-[methyl(oxetan-3-yl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID135379257
Molecular FormulaC33H38F2N8O5S
Molecular Weight696.78 g/mol
Exact Mass696.27
IUPAC NameN-[3-[2-(difluoromethoxy)-5-(oxan-4-ylsulfanyl)phenyl]-1-[2-[4-[methyl(oxetan-3-yl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN(C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(SC4CCOCC4)ccc3OC(F)F)n2)CC1)C1COC1
InChIInChI=1S/C33H38F2N8O5S/c1-40(22-19-47-20-22)21-5-11-41(12-6-21)29(44)18-42-17-27(38-32(45)26-16-37-43-10-2-9-36-31(26)43)30(39-42)25-15-24(3-4-28(25)48-33(34)35)49-23-7-13-46-14-8-23/h2-4,9-10,15-17,21-23,33H,5-8,11-14,18-20H2,1H3,(H,38,45)
InChIKeyQECVRNATOPBNCG-UHFFFAOYSA-N
XLogP4.04
TPSA128.35 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.78
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(difluoromethoxy)-5-(oxan-4-ylsulfanyl)phenyl]-1-[2-[4-[methyl(oxetan-3-yl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[3-[2-(difluoromethoxy)-5-(oxan-4-ylsulfanyl)phenyl]-1-[2-[4-[methyl(oxetan-3-yl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 135379257) is N-[3-[2-(difluoromethoxy)-5-(oxan-4-ylsulfanyl)phenyl]-1-[2-[4-[methyl(oxetan-3-yl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[3-[2-(difluoromethoxy)-5-(oxan-4-ylsulfanyl)phenyl]-1-[2-[4-[methyl(oxetan-3-yl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[3-[2-(difluoromethoxy)-5-(oxan-4-ylsulfanyl)phenyl]-1-[2-[4-[methyl(oxetan-3-yl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CN(C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(SC4CCOCC4)ccc3OC(F)F)n2)CC1)C1COC1.
What is the InChIKey of N-[3-[2-(difluoromethoxy)-5-(oxan-4-ylsulfanyl)phenyl]-1-[2-[4-[methyl(oxetan-3-yl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is QECVRNATOPBNCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38F2N8O5S/c1-40(22-19-47-20-22)21-5-11-41(12-6-21)29(44)18-42-17-27(38-32(45)26-16-37-43-10-2-9-36-31(26)43)30(39-42)25-15-24(3-4-28(25)48-33(34)35)49-23-7-13-46-14-8-23/h2-4,9-10,15-17,21-23,33H,5-8,11-14,18-20H2,1H3,(H,38,45).
What are the key properties of N-[3-[2-(difluoromethoxy)-5-(oxan-4-ylsulfanyl)phenyl]-1-[2-[4-[methyl(oxetan-3-yl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[3-[2-(difluoromethoxy)-5-(oxan-4-ylsulfanyl)phenyl]-1-[2-[4-[methyl(oxetan-3-yl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 696.78 g/mol, XLogP of 4.04, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(difluoromethoxy)-5-(oxan-4-ylsulfanyl)phenyl]-1-[2-[4-[methyl(oxetan-3-yl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 135379257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).