N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide

C30H36F2N8O3S — CID 129178034

IUPACN-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCSc1ccc(OC(F)F)c(-c2nn(CC(=O)N3CCC(N4CCCCC4)CC3)cc2NC(=O)C2=C3N=CC=CN3NC2)c1
InChIInChI=1S/C30H36F2N8O3S/c1-44-21-6-7-25(43-30(31)32)22(16-21)27-24(35-29(42)23-17-34-40-13-5-10-33-28(23)40)18-39(36-27)19-26(41)38-14-8-20(9-15-38)37-11-3-2-4-12-37/h5-7,10,13,16,18,20,30,34H,2-4,8-9,11-12,14-15,17,19H2,1H3,(H,35,42)
InChIKeyJLMLHXZTEZCMLD-UHFFFAOYSA-N
MW626.73 g/mol
LogP3.92
Rot. Bonds9

About N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 129178034) has the molecular formula C30H36F2N8O3S and a molecular weight of 626.73 g/mol. Its IUPAC name is N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID129178034
Molecular FormulaC30H36F2N8O3S
Molecular Weight626.73 g/mol
Exact Mass626.26
IUPAC NameN-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCSc1ccc(OC(F)F)c(-c2nn(CC(=O)N3CCC(N4CCCCC4)CC3)cc2NC(=O)C2=C3N=CC=CN3NC2)c1
InChIInChI=1S/C30H36F2N8O3S/c1-44-21-6-7-25(43-30(31)32)22(16-21)27-24(35-29(42)23-17-34-40-13-5-10-33-28(23)40)18-39(36-27)19-26(41)38-14-8-20(9-15-38)37-11-3-2-4-12-37/h5-7,10,13,16,18,20,30,34H,2-4,8-9,11-12,14-15,17,19H2,1H3,(H,35,42)
InChIKeyJLMLHXZTEZCMLD-UHFFFAOYSA-N
XLogP3.92
TPSA107.33 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.73
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

N-[1-[2-[4-[3-aminopropyl(methyl)amino]piperidin-1-yl]-2-oxoethyl]-3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 129177999
N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-(4-morpholin-4-ylpiperidin-1-yl)-2-oxoethyl]pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 129178211
N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-[4-[3-(methylamino)propylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 129178250
methyl 4-[[1-[2-[3-[2-(difluoromethoxy)-5-(oxetan-3-ylsulfanyl)phenyl]-4-[[(Z)-2-ethenyl-3-(ethylideneamino)but-2-enoyl]amino]pyrazol-1-yl]acetyl]piperidin-4-yl]methyl]piperazine-1-carboxylate
CID 129178268
N-[5-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzothiazin-7-yl]-1H-pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 135200231
Methyl 4-[[1-[2-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-4-(1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperidin-4-yl]methyl]piperazine-1-carboxylate
CID 139421420
N-[5-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1H-pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 139421426
N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-oxo-2-[4-(thian-4-yl)piperazin-1-yl]ethyl]pyrazol-4-yl]formamide
CID 139421439
N-[1-[2-[4-(3-cyanopropylamino)piperidin-1-yl]-2-oxoethyl]-3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 139421440
N-[5-[2-(difluoromethoxy)-5-(oxetan-3-ylsulfanyl)phenyl]-1H-pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 139421457
N-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-1-[2-[4-[1,3-dioxolan-2-ylmethyl(methyl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 139421518
N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-[(3-hydroxycyclobutyl)amino]ethyl]pyrazol-4-yl]-2-methyl-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 139421540

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 129178034) is N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide is CSc1ccc(OC(F)F)c(-c2nn(CC(=O)N3CCC(N4CCCCC4)CC3)cc2NC(=O)C2=C3N=CC=CN3NC2)c1.
What is the InChIKey of N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is JLMLHXZTEZCMLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F2N8O3S/c1-44-21-6-7-25(43-30(31)32)22(16-21)27-24(35-29(42)23-17-34-40-13-5-10-33-28(23)40)18-39(36-27)19-26(41)38-14-8-20(9-15-38)37-11-3-2-4-12-37/h5-7,10,13,16,18,20,30,34H,2-4,8-9,11-12,14-15,17,19H2,1H3,(H,35,42).
What are the key properties of N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 626.73 g/mol, XLogP of 3.92, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 129178034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).