N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-[4-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C32H37F2N9O4S — CID 129177990

IUPACN-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-[4-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCSc1ccc(OC(F)F)c(-c2nn(CC(=O)N3CCC(N(C)CC(=O)N4CCCC4)CC3)cc2NC(=O)c2cnn3cccnc23)c1
InChIInChI=1S/C32H37F2N9O4S/c1-39(19-27(44)40-11-3-4-12-40)21-8-14-41(15-9-21)28(45)20-42-18-25(37-31(46)24-17-36-43-13-5-10-35-30(24)43)29(38-42)23-16-22(48-2)6-7-26(23)47-32(33)34/h5-7,10,13,16-18,21,32H,3-4,8-9,11-12,14-15,19-20H2,1-2H3,(H,37,46)
InChIKeyJCVNSTDVKBXHMI-UHFFFAOYSA-N
MW681.77 g/mol
LogP3.71
Rot. Bonds11

About N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-[4-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-[4-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 129177990) has the molecular formula C32H37F2N9O4S and a molecular weight of 681.77 g/mol. Its IUPAC name is N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-[4-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-[4-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID129177990
Molecular FormulaC32H37F2N9O4S
Molecular Weight681.77 g/mol
Exact Mass681.27
IUPAC NameN-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-[4-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCSc1ccc(OC(F)F)c(-c2nn(CC(=O)N3CCC(N(C)CC(=O)N4CCCC4)CC3)cc2NC(=O)c2cnn3cccnc23)c1
InChIInChI=1S/C32H37F2N9O4S/c1-39(19-27(44)40-11-3-4-12-40)21-8-14-41(15-9-21)28(45)20-42-18-25(37-31(46)24-17-36-43-13-5-10-35-30(24)43)29(38-42)23-16-22(48-2)6-7-26(23)47-32(33)34/h5-7,10,13,16-18,21,32H,3-4,8-9,11-12,14-15,19-20H2,1-2H3,(H,37,46)
InChIKeyJCVNSTDVKBXHMI-UHFFFAOYSA-N
XLogP3.71
TPSA130.20 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.77
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-[4-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]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-methylsulfanylphenyl]-1-[2-[4-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)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-methylsulfanylphenyl]-1-[2-[4-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 129177990) is N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-[4-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)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-methylsulfanylphenyl]-1-[2-[4-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)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-methylsulfanylphenyl]-1-[2-[4-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CSc1ccc(OC(F)F)c(-c2nn(CC(=O)N3CCC(N(C)CC(=O)N4CCCC4)CC3)cc2NC(=O)c2cnn3cccnc23)c1.
What is the InChIKey of N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-[4-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is JCVNSTDVKBXHMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F2N9O4S/c1-39(19-27(44)40-11-3-4-12-40)21-8-14-41(15-9-21)28(45)20-42-18-25(37-31(46)24-17-36-43-13-5-10-35-30(24)43)29(38-42)23-16-22(48-2)6-7-26(23)47-32(33)34/h5-7,10,13,16-18,21,32H,3-4,8-9,11-12,14-15,19-20H2,1-2H3,(H,37,46).
What are the key properties of N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-[4-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-[4-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]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 3.71, 11 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-methylsulfanylphenyl]-1-[2-[4-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 129177990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).