2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-oxoethyl]pyrazol-4-yl]-1-pyrazolo[1,5-a]pyrimidin-3-ylbutan-1-one

C29H30ClF2N7O3 — CID 123684103

IUPAC2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-oxoethyl]pyrazol-4-yl]-1-pyrazolo[1,5-a]pyrimidin-3-ylbutan-1-one
SMILESCCC(C(=O)c1cnn2cccnc12)c1cn(CC(=O)N2CC3CN(C)CC3C2)nc1-c1cc(Cl)ccc1OC(F)F
InChIInChI=1S/C29H30ClF2N7O3/c1-3-20(27(41)22-10-34-39-8-4-7-33-28(22)39)23-15-38(16-25(40)37-13-17-11-36(2)12-18(17)14-37)35-26(23)21-9-19(30)5-6-24(21)42-29(31)32/h4-10,15,17-18,20,29H,3,11-14,16H2,1-2H3
InChIKeyYVBTYAROKLVQMM-UHFFFAOYSA-N
MW598.05 g/mol
LogP4.24
Rot. Bonds9

About 2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-oxoethyl]pyrazol-4-yl]-1-pyrazolo[1,5-a]pyrimidin-3-ylbutan-1-one

2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-oxoethyl]pyrazol-4-yl]-1-pyrazolo[1,5-a]pyrimidin-3-ylbutan-1-one (PubChem CID 123684103) has the molecular formula C29H30ClF2N7O3 and a molecular weight of 598.05 g/mol. Its IUPAC name is 2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-oxoethyl]pyrazol-4-yl]-1-pyrazolo[1,5-a]pyrimidin-3-ylbutan-1-one.

Molecular Properties

Compound Name2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-oxoethyl]pyrazol-4-yl]-1-pyrazolo[1,5-a]pyrimidin-3-ylbutan-1-one
PubChem CID123684103
Molecular FormulaC29H30ClF2N7O3
Molecular Weight598.05 g/mol
Exact Mass597.21
IUPAC Name2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-oxoethyl]pyrazol-4-yl]-1-pyrazolo[1,5-a]pyrimidin-3-ylbutan-1-one
SMILESCCC(C(=O)c1cnn2cccnc12)c1cn(CC(=O)N2CC3CN(C)CC3C2)nc1-c1cc(Cl)ccc1OC(F)F
InChIInChI=1S/C29H30ClF2N7O3/c1-3-20(27(41)22-10-34-39-8-4-7-33-28(22)39)23-15-38(16-25(40)37-13-17-11-36(2)12-18(17)14-37)35-26(23)21-9-19(30)5-6-24(21)42-29(31)32/h4-10,15,17-18,20,29H,3,11-14,16H2,1-2H3
InChIKeyYVBTYAROKLVQMM-UHFFFAOYSA-N
XLogP4.24
TPSA97.86 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.05
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-oxoethyl]pyrazol-4-yl]-1-pyrazolo[1,5-a]pyrimidin-3-ylbutan-1-one with MolForge

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Related Compounds

N-(3-(5-Chloro-2-(difluoromethoxy)phenyl)-1-(2-(4-((2-cyanoethyl)(methyl)amino)piperidin-1-yl)-2-oxoethyl)-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118522534
N-[3-(5-chloro-2-methoxyphenyl)-1-methyl-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 49856845
N-{3-[5-chloro-2-(difluoromethoxy)phenyl]-1-methyl-1H-pyrazol-4-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 66847152
N-[5-[5-chloro-2-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]imidazo[1,2-b]pyridazine-3-carboxamide
CID 130344686
Gdc-4379
CID 135378781
N-[5-[5-chloro-2-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 142427481
N-[3-(5-chloro-2-methoxyphenyl)-1-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 70496162
2-amino-N-[1-(2-amino-2-oxoethyl)-5-(5-chloro-2-methoxyphenyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 70497465
N-[3-(5-chloro-2-methoxyphenyl)-1-[2-(3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 70497692
6-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-5-(2,5-dimethylpyrazol-3-yl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one
CID 72206282
6-(4-Chloro-2-fluoro-phenyl)-2-(2-dimethylamino-4-methoxy-pyrimidin-5-yl)-5-(2,5-dimethyl-2H-pyrazol-3-yl)-1-isopropyl-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-4-one
CID 86703234
6-(4-chlorophenyl)-2-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-5-(2,5-dimethylpyrazol-3-yl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one
CID 90015605

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-oxoethyl]pyrazol-4-yl]-1-pyrazolo[1,5-a]pyrimidin-3-ylbutan-1-one?
The IUPAC name of 2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-oxoethyl]pyrazol-4-yl]-1-pyrazolo[1,5-a]pyrimidin-3-ylbutan-1-one (CID 123684103) is 2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-oxoethyl]pyrazol-4-yl]-1-pyrazolo[1,5-a]pyrimidin-3-ylbutan-1-one.
What is the SMILES notation for 2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-oxoethyl]pyrazol-4-yl]-1-pyrazolo[1,5-a]pyrimidin-3-ylbutan-1-one?
The canonical SMILES for 2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-oxoethyl]pyrazol-4-yl]-1-pyrazolo[1,5-a]pyrimidin-3-ylbutan-1-one is CCC(C(=O)c1cnn2cccnc12)c1cn(CC(=O)N2CC3CN(C)CC3C2)nc1-c1cc(Cl)ccc1OC(F)F.
What is the InChIKey of 2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-oxoethyl]pyrazol-4-yl]-1-pyrazolo[1,5-a]pyrimidin-3-ylbutan-1-one?
The InChIKey is YVBTYAROKLVQMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClF2N7O3/c1-3-20(27(41)22-10-34-39-8-4-7-33-28(22)39)23-15-38(16-25(40)37-13-17-11-36(2)12-18(17)14-37)35-26(23)21-9-19(30)5-6-24(21)42-29(31)32/h4-10,15,17-18,20,29H,3,11-14,16H2,1-2H3.
What are the key properties of 2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-oxoethyl]pyrazol-4-yl]-1-pyrazolo[1,5-a]pyrimidin-3-ylbutan-1-one?
2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-oxoethyl]pyrazol-4-yl]-1-pyrazolo[1,5-a]pyrimidin-3-ylbutan-1-one has a molecular weight of 598.05 g/mol, XLogP of 4.24, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-oxoethyl]pyrazol-4-yl]-1-pyrazolo[1,5-a]pyrimidin-3-ylbutan-1-one is sourced from PubChem (CID 123684103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).