N-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-1-[2-[4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C32H36F2N8O4S — CID 129178078

IUPACN-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-1-[2-[4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC(C)Sc1ccc(OC(F)F)c(-c2nn(CC(=O)N3CCC(N4CC5CC(C4)O5)CC3)cc2NC(=O)c2cnn3cccnc23)c1
InChIInChI=1S/C32H36F2N8O4S/c1-19(2)47-23-4-5-27(46-32(33)34)24(13-23)29-26(37-31(44)25-14-36-42-9-3-8-35-30(25)42)17-41(38-29)18-28(43)39-10-6-20(7-11-39)40-15-21-12-22(16-40)45-21/h3-5,8-9,13-14,17,19-22,32H,6-7,10-12,15-16,18H2,1-2H3,(H,37,44)
InChIKeyIHRUUCLHPWWELX-UHFFFAOYSA-N
MW666.76 g/mol
LogP4.41
Rot. Bonds10

About N-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-1-[2-[4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-1-[2-[4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 129178078) has the molecular formula C32H36F2N8O4S and a molecular weight of 666.76 g/mol. Its IUPAC name is N-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-1-[2-[4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-1-[2-[4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID129178078
Molecular FormulaC32H36F2N8O4S
Molecular Weight666.76 g/mol
Exact Mass666.25
IUPAC NameN-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-1-[2-[4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC(C)Sc1ccc(OC(F)F)c(-c2nn(CC(=O)N3CCC(N4CC5CC(C4)O5)CC3)cc2NC(=O)c2cnn3cccnc23)c1
InChIInChI=1S/C32H36F2N8O4S/c1-19(2)47-23-4-5-27(46-32(33)34)24(13-23)29-26(37-31(44)25-14-36-42-9-3-8-35-30(25)42)17-41(38-29)18-28(43)39-10-6-20(7-11-39)40-15-21-12-22(16-40)45-21/h3-5,8-9,13-14,17,19-22,32H,6-7,10-12,15-16,18H2,1-2H3,(H,37,44)
InChIKeyIHRUUCLHPWWELX-UHFFFAOYSA-N
XLogP4.41
TPSA119.12 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.76
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze N-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-1-[2-[4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)piperidin-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-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-1-[2-[4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-1-[2-[4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 129178078) is N-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-1-[2-[4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)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-propan-2-ylsulfanylphenyl]-1-[2-[4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-1-[2-[4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CC(C)Sc1ccc(OC(F)F)c(-c2nn(CC(=O)N3CCC(N4CC5CC(C4)O5)CC3)cc2NC(=O)c2cnn3cccnc23)c1.
What is the InChIKey of N-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-1-[2-[4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is IHRUUCLHPWWELX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F2N8O4S/c1-19(2)47-23-4-5-27(46-32(33)34)24(13-23)29-26(37-31(44)25-14-36-42-9-3-8-35-30(25)42)17-41(38-29)18-28(43)39-10-6-20(7-11-39)40-15-21-12-22(16-40)45-21/h3-5,8-9,13-14,17,19-22,32H,6-7,10-12,15-16,18H2,1-2H3,(H,37,44).
What are the key properties of N-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-1-[2-[4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-1-[2-[4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 666.76 g/mol, XLogP of 4.41, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-1-[2-[4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 129178078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).