N-[(6S)-2-(4-cyano-3-methylphenyl)-6-[2-[2-methyl-5-(2,2,2-trifluoroethoxy)phenyl]ethyl]-4-oxo-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-3-yl]-2-methylsulfonylacetamide

C28H28F3N5O5S — CID 155115466

IUPACN-[(6S)-2-(4-cyano-3-methylphenyl)-6-[2-[2-methyl-5-(2,2,2-trifluoroethoxy)phenyl]ethyl]-4-oxo-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-3-yl]-2-methylsulfonylacetamide
SMILESCc1cc(-n2nc3c(c2NC(=O)CS(C)(=O)=O)C(=O)N[C@@H](CCc2cc(OCC(F)(F)F)ccc2C)C3)ccc1C#N
InChIInChI=1S/C28H28F3N5O5S/c1-16-4-9-22(41-15-28(29,30)31)11-18(16)5-7-20-12-23-25(27(38)33-20)26(34-24(37)14-42(3,39)40)36(35-23)21-8-6-19(13-32)17(2)10-21/h4,6,8-11,20H,5,7,12,14-15H2,1-3H3,(H,33,38)(H,34,37)/t20-/m0/s1
InChIKeyJGMXUSGAUFBKEB-FQEVSTJZSA-N
MW603.62 g/mol
LogP3.57
Rot. Bonds9

About N-[(6S)-2-(4-cyano-3-methylphenyl)-6-[2-[2-methyl-5-(2,2,2-trifluoroethoxy)phenyl]ethyl]-4-oxo-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-3-yl]-2-methylsulfonylacetamide

N-[(6S)-2-(4-cyano-3-methylphenyl)-6-[2-[2-methyl-5-(2,2,2-trifluoroethoxy)phenyl]ethyl]-4-oxo-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-3-yl]-2-methylsulfonylacetamide (PubChem CID 155115466) has the molecular formula C28H28F3N5O5S and a molecular weight of 603.62 g/mol. Its IUPAC name is N-[(6S)-2-(4-cyano-3-methylphenyl)-6-[2-[2-methyl-5-(2,2,2-trifluoroethoxy)phenyl]ethyl]-4-oxo-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-3-yl]-2-methylsulfonylacetamide.

Molecular Properties

Compound NameN-[(6S)-2-(4-cyano-3-methylphenyl)-6-[2-[2-methyl-5-(2,2,2-trifluoroethoxy)phenyl]ethyl]-4-oxo-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-3-yl]-2-methylsulfonylacetamide
PubChem CID155115466
Molecular FormulaC28H28F3N5O5S
Molecular Weight603.62 g/mol
Exact Mass603.18
IUPAC NameN-[(6S)-2-(4-cyano-3-methylphenyl)-6-[2-[2-methyl-5-(2,2,2-trifluoroethoxy)phenyl]ethyl]-4-oxo-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-3-yl]-2-methylsulfonylacetamide
SMILESCc1cc(-n2nc3c(c2NC(=O)CS(C)(=O)=O)C(=O)N[C@@H](CCc2cc(OCC(F)(F)F)ccc2C)C3)ccc1C#N
InChIInChI=1S/C28H28F3N5O5S/c1-16-4-9-22(41-15-28(29,30)31)11-18(16)5-7-20-12-23-25(27(38)33-20)26(34-24(37)14-42(3,39)40)36(35-23)21-8-6-19(13-32)17(2)10-21/h4,6,8-11,20H,5,7,12,14-15H2,1-3H3,(H,33,38)(H,34,37)/t20-/m0/s1
InChIKeyJGMXUSGAUFBKEB-FQEVSTJZSA-N
XLogP3.57
TPSA143.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.62
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(6S)-2-(5-cyano-2-pyridinyl)-6-[2-[3-fluoro-5-(2,2,2-trifluoroethoxy)phenyl]ethyl]-4-oxo-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-3-yl]-2-methylsulfonylacetamide
CID 174257052
2-methylsulfonyl-N-[(6S)-4-oxo-2-(5-prop-1-en-2-yl-2-pyridinyl)-6-[2-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-3-yl]acetamide
CID 174257486
N-[(6S)-2-(5-fluoro-2-pyridinyl)-6-[2-[3-fluoro-5-(2,2,2-trifluoroethoxy)phenyl]ethyl]-4-oxo-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-3-yl]-2-methylsulfonylacetamide
CID 174257280
2-methylsulfonyl-N-[(6S)-4-oxo-2-(4,4,4-trifluorobutyl)-6-[2-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-3-yl]acetamide
CID 174257221
2-methylsulfonyl-N-[(6R)-4-oxo-6-[2-[3-(2,2,2-trifluoroethoxy)phenoxy]ethyl]-2-(5,5,5-trifluoropentyl)-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-3-yl]acetamide
CID 155115938
N-[(3R)-2'-(4-methoxyphenyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide
CID 155115400
N-[(4S)-2'-(5-cyano-2-pyridinyl)-4'-oxo-7-(2,2,2-trifluoroethoxy)spiro[2,3-dihydro-1H-naphthalene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide
CID 166987878
2-methylsulfonyl-N-[(3S)-4'-oxo-2'-(3-propylphenyl)-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]acetamide
CID 155115909
N-[(6S)-2-(2-cyclopropylethyl)-4-oxo-6-[2-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-3-yl]-2-methylsulfinylacetamide
CID 155115956
N-[(6R)-6-[2-ethyl-4-(2,2,3,3,3-pentafluoropropoxy)phenyl]-4-oxo-2-[3-(trifluoromethoxy)propyl]-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-3-yl]-2-methylsulfonylacetamide
CID 155115818
N-[(6S)-2-(2-cyclopropylethyl)-4-oxo-6-[2-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethoxy)acetamide
CID 155115991
N-[2-(3-methoxypropyl)-4-oxo-6-[2-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-3-yl]-2-methylsulfanylacetamide
CID 146606767

Frequently Asked Questions

What is the IUPAC name of N-[(6S)-2-(4-cyano-3-methylphenyl)-6-[2-[2-methyl-5-(2,2,2-trifluoroethoxy)phenyl]ethyl]-4-oxo-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-3-yl]-2-methylsulfonylacetamide?
The IUPAC name of N-[(6S)-2-(4-cyano-3-methylphenyl)-6-[2-[2-methyl-5-(2,2,2-trifluoroethoxy)phenyl]ethyl]-4-oxo-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-3-yl]-2-methylsulfonylacetamide (CID 155115466) is N-[(6S)-2-(4-cyano-3-methylphenyl)-6-[2-[2-methyl-5-(2,2,2-trifluoroethoxy)phenyl]ethyl]-4-oxo-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-3-yl]-2-methylsulfonylacetamide.
What is the SMILES notation for N-[(6S)-2-(4-cyano-3-methylphenyl)-6-[2-[2-methyl-5-(2,2,2-trifluoroethoxy)phenyl]ethyl]-4-oxo-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-3-yl]-2-methylsulfonylacetamide?
The canonical SMILES for N-[(6S)-2-(4-cyano-3-methylphenyl)-6-[2-[2-methyl-5-(2,2,2-trifluoroethoxy)phenyl]ethyl]-4-oxo-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-3-yl]-2-methylsulfonylacetamide is Cc1cc(-n2nc3c(c2NC(=O)CS(C)(=O)=O)C(=O)N[C@@H](CCc2cc(OCC(F)(F)F)ccc2C)C3)ccc1C#N.
What is the InChIKey of N-[(6S)-2-(4-cyano-3-methylphenyl)-6-[2-[2-methyl-5-(2,2,2-trifluoroethoxy)phenyl]ethyl]-4-oxo-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-3-yl]-2-methylsulfonylacetamide?
The InChIKey is JGMXUSGAUFBKEB-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H28F3N5O5S/c1-16-4-9-22(41-15-28(29,30)31)11-18(16)5-7-20-12-23-25(27(38)33-20)26(34-24(37)14-42(3,39)40)36(35-23)21-8-6-19(13-32)17(2)10-21/h4,6,8-11,20H,5,7,12,14-15H2,1-3H3,(H,33,38)(H,34,37)/t20-/m0/s1.
What are the key properties of N-[(6S)-2-(4-cyano-3-methylphenyl)-6-[2-[2-methyl-5-(2,2,2-trifluoroethoxy)phenyl]ethyl]-4-oxo-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-3-yl]-2-methylsulfonylacetamide?
N-[(6S)-2-(4-cyano-3-methylphenyl)-6-[2-[2-methyl-5-(2,2,2-trifluoroethoxy)phenyl]ethyl]-4-oxo-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-3-yl]-2-methylsulfonylacetamide has a molecular weight of 603.62 g/mol, XLogP of 3.57, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6S)-2-(4-cyano-3-methylphenyl)-6-[2-[2-methyl-5-(2,2,2-trifluoroethoxy)phenyl]ethyl]-4-oxo-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-3-yl]-2-methylsulfonylacetamide is sourced from PubChem (CID 155115466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).