N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C32H37F2N9O5S — CID 129164837

IUPACN-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCSc1ccc(OC(F)F)c(-c2nn(CC(=O)N3CCC(OCC(=O)N4CCN(C)CC4)CC3)cc2NC(=O)c2cnn3cccnc23)c1
InChIInChI=1S/C32H37F2N9O5S/c1-39-12-14-41(15-13-39)28(45)20-47-21-6-10-40(11-7-21)27(44)19-42-18-25(37-31(46)24-17-36-43-9-3-8-35-30(24)43)29(38-42)23-16-22(49-2)4-5-26(23)48-32(33)34/h3-5,8-9,16-18,21,32H,6-7,10-15,19-20H2,1-2H3,(H,37,46)
InChIKeyFNWCUAKKCKMMIL-UHFFFAOYSA-N
MW697.77 g/mol
LogP2.95
Rot. Bonds11

About N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 129164837) has the molecular formula C32H37F2N9O5S and a molecular weight of 697.77 g/mol. Its IUPAC name is N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]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-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID129164837
Molecular FormulaC32H37F2N9O5S
Molecular Weight697.77 g/mol
Exact Mass697.26
IUPAC NameN-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCSc1ccc(OC(F)F)c(-c2nn(CC(=O)N3CCC(OCC(=O)N4CCN(C)CC4)CC3)cc2NC(=O)c2cnn3cccnc23)c1
InChIInChI=1S/C32H37F2N9O5S/c1-39-12-14-41(15-13-39)28(45)20-47-21-6-10-40(11-7-21)27(44)19-42-18-25(37-31(46)24-17-36-43-9-3-8-35-30(24)43)29(38-42)23-16-22(49-2)4-5-26(23)48-32(33)34/h3-5,8-9,16-18,21,32H,6-7,10-15,19-20H2,1-2H3,(H,37,46)
InChIKeyFNWCUAKKCKMMIL-UHFFFAOYSA-N
XLogP2.95
TPSA139.43 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.77
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Related Compounds

N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-oxo-2-(4-oxopiperidin-1-yl)ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 129164794
N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 129178222
N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-oxo-2-(4-thiomorpholin-4-ylpiperidin-1-yl)ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 129178058
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
N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-[4-[(2R)-2-(hydroxymethyl)morpholin-4-yl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 129178181
N-[1-[2-[4-(3-cyanopropylamino)piperidin-1-yl]-2-oxoethyl]-3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 129178221
N-[1-[2-(4-aminopiperidin-1-yl)-2-oxoethyl]-3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 146626357
N-[1-[2-[(3aS,7aS)-2-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118522739
N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 129178158
N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 129177966
N-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-1-[2-oxo-2-[4-[4-(2-oxoethyl)piperazin-1-yl]piperidin-1-yl]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 139421572
N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-(2-oxo-2-piperidin-1-ylethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118522721

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]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-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 129164837) is N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]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-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]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-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]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(OCC(=O)N4CCN(C)CC4)CC3)cc2NC(=O)c2cnn3cccnc23)c1.
What is the InChIKey of N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is FNWCUAKKCKMMIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F2N9O5S/c1-39-12-14-41(15-13-39)28(45)20-47-21-6-10-40(11-7-21)27(44)19-42-18-25(37-31(46)24-17-36-43-9-3-8-35-30(24)43)29(38-42)23-16-22(49-2)4-5-26(23)48-32(33)34/h3-5,8-9,16-18,21,32H,6-7,10-15,19-20H2,1-2H3,(H,37,46).
What are the key properties of N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 697.77 g/mol, XLogP of 2.95, 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-methylsulfanylphenyl]-1-[2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 129164837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).