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

C25H29F2N7O3S — CID 139421540

IUPACN-[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
SMILESCSc1ccc(OC(F)F)c(-c2nn(CCNC3CC(O)C3)cc2NC(=O)C2=C3N=CC=CN3NC2C)c1
InChIInChI=1S/C25H29F2N7O3S/c1-14-21(23-29-6-3-8-34(23)31-14)24(36)30-19-13-33(9-7-28-15-10-16(35)11-15)32-22(19)18-12-17(38-2)4-5-20(18)37-25(26)27/h3-6,8,12-16,25,28,31,35H,7,9-11H2,1-2H3,(H,30,36)
InChIKeyBETWGQGORXYDNW-UHFFFAOYSA-N
MW545.62 g/mol
LogP2.94
Rot. Bonds10

About 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

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 (PubChem CID 139421540) has the molecular formula C25H29F2N7O3S and a molecular weight of 545.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID139421540
Molecular FormulaC25H29F2N7O3S
Molecular Weight545.62 g/mol
Exact Mass545.20
IUPAC NameN-[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
SMILESCSc1ccc(OC(F)F)c(-c2nn(CCNC3CC(O)C3)cc2NC(=O)C2=C3N=CC=CN3NC2C)c1
InChIInChI=1S/C25H29F2N7O3S/c1-14-21(23-29-6-3-8-34(23)31-14)24(36)30-19-13-33(9-7-28-15-10-16(35)11-15)32-22(19)18-12-17(38-2)4-5-20(18)37-25(26)27/h3-6,8,12-16,25,28,31,35H,7,9-11H2,1-2H3,(H,30,36)
InChIKeyBETWGQGORXYDNW-UHFFFAOYSA-N
XLogP2.94
TPSA116.04 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.62
LogP ≤ 52.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

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
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-[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-oxo-2-(4-thiomorpholin-4-ylpiperidin-1-yl)ethyl]pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 139421553
N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-(methylamino)ethyl]pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 139421555
N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-[4-[2-(dimethylamino)ethyl-(2-oxoethyl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 139421561

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CSc1ccc(OC(F)F)c(-c2nn(CCNC3CC(O)C3)cc2NC(=O)C2=C3N=CC=CN3NC2C)c1.
What is the InChIKey of 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?
The InChIKey is BETWGQGORXYDNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F2N7O3S/c1-14-21(23-29-6-3-8-34(23)31-14)24(36)30-19-13-33(9-7-28-15-10-16(35)11-15)32-22(19)18-12-17(38-2)4-5-20(18)37-25(26)27/h3-6,8,12-16,25,28,31,35H,7,9-11H2,1-2H3,(H,30,36).
What are the key properties of 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?
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 has a molecular weight of 545.62 g/mol, XLogP of 2.94, 10 rotatable bonds, 4 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-[(3-hydroxycyclobutyl)amino]ethyl]pyrazol-4-yl]-2-methyl-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 139421540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).