N-[(6S)-6-[2-ethyl-4-(2,2,2-trifluoroethoxy)phenyl]-6-methyl-4-oxo-2-(4-propan-2-ylphenyl)-5,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-2-methylsulfonylacetamide

C29H33F3N4O5S — CID 167047103

IUPACN-[(6S)-6-[2-ethyl-4-(2,2,2-trifluoroethoxy)phenyl]-6-methyl-4-oxo-2-(4-propan-2-ylphenyl)-5,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-2-methylsulfonylacetamide
SMILESCCc1cc(OCC(F)(F)F)ccc1[C@@]1(C)Cn2nc(-c3ccc(C(C)C)cc3)c(NC(=O)CS(C)(=O)=O)c2C(=O)N1
InChIInChI=1S/C29H33F3N4O5S/c1-6-18-13-21(41-16-29(30,31)32)11-12-22(18)28(4)15-36-26(27(38)34-28)25(33-23(37)14-42(5,39)40)24(35-36)20-9-7-19(8-10-20)17(2)3/h7-13,17H,6,14-16H2,1-5H3,(H,33,37)(H,34,38)/t28-/m1/s1
InChIKeyCBZOWLVOGKGSLF-MUUNZHRXSA-N
MW606.67 g/mol
LogP4.82
Rot. Bonds9

About N-[(6S)-6-[2-ethyl-4-(2,2,2-trifluoroethoxy)phenyl]-6-methyl-4-oxo-2-(4-propan-2-ylphenyl)-5,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-2-methylsulfonylacetamide

N-[(6S)-6-[2-ethyl-4-(2,2,2-trifluoroethoxy)phenyl]-6-methyl-4-oxo-2-(4-propan-2-ylphenyl)-5,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-2-methylsulfonylacetamide (PubChem CID 167047103) has the molecular formula C29H33F3N4O5S and a molecular weight of 606.67 g/mol. Its IUPAC name is N-[(6S)-6-[2-ethyl-4-(2,2,2-trifluoroethoxy)phenyl]-6-methyl-4-oxo-2-(4-propan-2-ylphenyl)-5,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-2-methylsulfonylacetamide.

Molecular Properties

Compound NameN-[(6S)-6-[2-ethyl-4-(2,2,2-trifluoroethoxy)phenyl]-6-methyl-4-oxo-2-(4-propan-2-ylphenyl)-5,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-2-methylsulfonylacetamide
PubChem CID167047103
Molecular FormulaC29H33F3N4O5S
Molecular Weight606.67 g/mol
Exact Mass606.21
IUPAC NameN-[(6S)-6-[2-ethyl-4-(2,2,2-trifluoroethoxy)phenyl]-6-methyl-4-oxo-2-(4-propan-2-ylphenyl)-5,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-2-methylsulfonylacetamide
SMILESCCc1cc(OCC(F)(F)F)ccc1[C@@]1(C)Cn2nc(-c3ccc(C(C)C)cc3)c(NC(=O)CS(C)(=O)=O)c2C(=O)N1
InChIInChI=1S/C29H33F3N4O5S/c1-6-18-13-21(41-16-29(30,31)32)11-12-22(18)28(4)15-36-26(27(38)34-28)25(33-23(37)14-42(5,39)40)24(35-36)20-9-7-19(8-10-20)17(2)3/h7-13,17H,6,14-16H2,1-5H3,(H,33,37)(H,34,38)/t28-/m1/s1
InChIKeyCBZOWLVOGKGSLF-MUUNZHRXSA-N
XLogP4.82
TPSA119.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.67
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(6S)-6-[2-ethyl-4-(2,2,2-trifluoroethoxy)phenyl]-6-methyl-4-oxo-2-(4-propan-2-ylphenyl)-5,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-2-methylsulfonylacetamide?
The IUPAC name of N-[(6S)-6-[2-ethyl-4-(2,2,2-trifluoroethoxy)phenyl]-6-methyl-4-oxo-2-(4-propan-2-ylphenyl)-5,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-2-methylsulfonylacetamide (CID 167047103) is N-[(6S)-6-[2-ethyl-4-(2,2,2-trifluoroethoxy)phenyl]-6-methyl-4-oxo-2-(4-propan-2-ylphenyl)-5,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-2-methylsulfonylacetamide.
What is the SMILES notation for N-[(6S)-6-[2-ethyl-4-(2,2,2-trifluoroethoxy)phenyl]-6-methyl-4-oxo-2-(4-propan-2-ylphenyl)-5,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-2-methylsulfonylacetamide?
The canonical SMILES for N-[(6S)-6-[2-ethyl-4-(2,2,2-trifluoroethoxy)phenyl]-6-methyl-4-oxo-2-(4-propan-2-ylphenyl)-5,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-2-methylsulfonylacetamide is CCc1cc(OCC(F)(F)F)ccc1[C@@]1(C)Cn2nc(-c3ccc(C(C)C)cc3)c(NC(=O)CS(C)(=O)=O)c2C(=O)N1.
What is the InChIKey of N-[(6S)-6-[2-ethyl-4-(2,2,2-trifluoroethoxy)phenyl]-6-methyl-4-oxo-2-(4-propan-2-ylphenyl)-5,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-2-methylsulfonylacetamide?
The InChIKey is CBZOWLVOGKGSLF-MUUNZHRXSA-N. The full InChI is InChI=1S/C29H33F3N4O5S/c1-6-18-13-21(41-16-29(30,31)32)11-12-22(18)28(4)15-36-26(27(38)34-28)25(33-23(37)14-42(5,39)40)24(35-36)20-9-7-19(8-10-20)17(2)3/h7-13,17H,6,14-16H2,1-5H3,(H,33,37)(H,34,38)/t28-/m1/s1.
What are the key properties of N-[(6S)-6-[2-ethyl-4-(2,2,2-trifluoroethoxy)phenyl]-6-methyl-4-oxo-2-(4-propan-2-ylphenyl)-5,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-2-methylsulfonylacetamide?
N-[(6S)-6-[2-ethyl-4-(2,2,2-trifluoroethoxy)phenyl]-6-methyl-4-oxo-2-(4-propan-2-ylphenyl)-5,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-2-methylsulfonylacetamide has a molecular weight of 606.67 g/mol, XLogP of 4.82, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6S)-6-[2-ethyl-4-(2,2,2-trifluoroethoxy)phenyl]-6-methyl-4-oxo-2-(4-propan-2-ylphenyl)-5,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-2-methylsulfonylacetamide is sourced from PubChem (CID 167047103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).