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

C27H28F4N4O5S — CID 167047075

IUPACN-[(6S)-6-[2-ethyl-4-(2,2,2-trifluoroethoxy)phenyl]-2-(4-fluoro-2-methylphenyl)-6-methyl-4-oxo-5,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-2-methylsulfonylacetamide
SMILESCCc1cc(OCC(F)(F)F)ccc1[C@@]1(C)Cn2nc(-c3ccc(F)cc3C)c(NC(=O)CS(C)(=O)=O)c2C(=O)N1
InChIInChI=1S/C27H28F4N4O5S/c1-5-16-11-18(40-14-27(29,30)31)7-9-20(16)26(3)13-35-24(25(37)33-26)23(32-21(36)12-41(4,38)39)22(34-35)19-8-6-17(28)10-15(19)2/h6-11H,5,12-14H2,1-4H3,(H,32,36)(H,33,37)/t26-/m1/s1
InChIKeyIEMRYZLRLPQTOU-AREMUKBSSA-N
MW596.60 g/mol
LogP4.14
Rot. Bonds8

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

N-[(6S)-6-[2-ethyl-4-(2,2,2-trifluoroethoxy)phenyl]-2-(4-fluoro-2-methylphenyl)-6-methyl-4-oxo-5,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-2-methylsulfonylacetamide (PubChem CID 167047075) has the molecular formula C27H28F4N4O5S and a molecular weight of 596.60 g/mol. Its IUPAC name is N-[(6S)-6-[2-ethyl-4-(2,2,2-trifluoroethoxy)phenyl]-2-(4-fluoro-2-methylphenyl)-6-methyl-4-oxo-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]-2-(4-fluoro-2-methylphenyl)-6-methyl-4-oxo-5,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-2-methylsulfonylacetamide
PubChem CID167047075
Molecular FormulaC27H28F4N4O5S
Molecular Weight596.60 g/mol
Exact Mass596.17
IUPAC NameN-[(6S)-6-[2-ethyl-4-(2,2,2-trifluoroethoxy)phenyl]-2-(4-fluoro-2-methylphenyl)-6-methyl-4-oxo-5,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-2-methylsulfonylacetamide
SMILESCCc1cc(OCC(F)(F)F)ccc1[C@@]1(C)Cn2nc(-c3ccc(F)cc3C)c(NC(=O)CS(C)(=O)=O)c2C(=O)N1
InChIInChI=1S/C27H28F4N4O5S/c1-5-16-11-18(40-14-27(29,30)31)7-9-20(16)26(3)13-35-24(25(37)33-26)23(32-21(36)12-41(4,38)39)22(34-35)19-8-6-17(28)10-15(19)2/h6-11H,5,12-14H2,1-4H3,(H,32,36)(H,33,37)/t26-/m1/s1
InChIKeyIEMRYZLRLPQTOU-AREMUKBSSA-N
XLogP4.14
TPSA119.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.60
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(6S)-6-[2-ethyl-4-(2,2,2-trifluoroethoxy)phenyl]-2-(4-fluoro-2-methylphenyl)-6-methyl-4-oxo-5,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-2-methylsulfonylacetamide with MolForge

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Related Compounds

US11198695, Example II-61
CID 146606919
US11198695, Example II-223
CID 146607154
US11198695, Example II-13
CID 146607341
US11198695, Example II-262
CID 146607427
US11198695, Example II-247
CID 146608256
US11198695, Example II-264
CID 146608257
US11198695, Example I-144
CID 147412460
US11198695, Example I-68
CID 147853060
US11198695, Example I-22
CID 155115369
US11198695, Example I-75
CID 155115372
US11198695, Example I-108
CID 155115377
US11198695, Example I-261
CID 155115399

Frequently Asked Questions

What is the IUPAC name of N-[(6S)-6-[2-ethyl-4-(2,2,2-trifluoroethoxy)phenyl]-2-(4-fluoro-2-methylphenyl)-6-methyl-4-oxo-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]-2-(4-fluoro-2-methylphenyl)-6-methyl-4-oxo-5,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-2-methylsulfonylacetamide (CID 167047075) is N-[(6S)-6-[2-ethyl-4-(2,2,2-trifluoroethoxy)phenyl]-2-(4-fluoro-2-methylphenyl)-6-methyl-4-oxo-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]-2-(4-fluoro-2-methylphenyl)-6-methyl-4-oxo-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]-2-(4-fluoro-2-methylphenyl)-6-methyl-4-oxo-5,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-2-methylsulfonylacetamide is CCc1cc(OCC(F)(F)F)ccc1[C@@]1(C)Cn2nc(-c3ccc(F)cc3C)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]-2-(4-fluoro-2-methylphenyl)-6-methyl-4-oxo-5,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-2-methylsulfonylacetamide?
The InChIKey is IEMRYZLRLPQTOU-AREMUKBSSA-N. The full InChI is InChI=1S/C27H28F4N4O5S/c1-5-16-11-18(40-14-27(29,30)31)7-9-20(16)26(3)13-35-24(25(37)33-26)23(32-21(36)12-41(4,38)39)22(34-35)19-8-6-17(28)10-15(19)2/h6-11H,5,12-14H2,1-4H3,(H,32,36)(H,33,37)/t26-/m1/s1.
What are the key properties of N-[(6S)-6-[2-ethyl-4-(2,2,2-trifluoroethoxy)phenyl]-2-(4-fluoro-2-methylphenyl)-6-methyl-4-oxo-5,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-2-methylsulfonylacetamide?
N-[(6S)-6-[2-ethyl-4-(2,2,2-trifluoroethoxy)phenyl]-2-(4-fluoro-2-methylphenyl)-6-methyl-4-oxo-5,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-2-methylsulfonylacetamide has a molecular weight of 596.60 g/mol, XLogP of 4.14, 8 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]-2-(4-fluoro-2-methylphenyl)-6-methyl-4-oxo-5,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-2-methylsulfonylacetamide is sourced from PubChem (CID 167047075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).