1-[(3R)-7-[2-(2-chloro-6-fluorophenyl)-2-oxoethyl]-1-(3-methylphenyl)sulfonyl-3,4-dihydro-2H-1,5-naphthyridin-3-yl]pyrrolidin-2-one

C27H25ClFN3O4S — CID 147242536

IUPAC1-[(3R)-7-[2-(2-chloro-6-fluorophenyl)-2-oxoethyl]-1-(3-methylphenyl)sulfonyl-3,4-dihydro-2H-1,5-naphthyridin-3-yl]pyrrolidin-2-one
SMILESCc1cccc(S(=O)(=O)N2C[C@H](N3CCCC3=O)Cc3ncc(CC(=O)c4c(F)cccc4Cl)cc32)c1
InChIInChI=1S/C27H25ClFN3O4S/c1-17-5-2-6-20(11-17)37(35,36)32-16-19(31-10-4-9-26(31)34)14-23-24(32)12-18(15-30-23)13-25(33)27-21(28)7-3-8-22(27)29/h2-3,5-8,11-12,15,19H,4,9-10,13-14,16H2,1H3/t19-/m1/s1
InChIKeyCLAZVYQOGSXDOC-LJQANCHMSA-N
MW542.03 g/mol
LogP4.35
Rot. Bonds6

About 1-[(3R)-7-[2-(2-chloro-6-fluorophenyl)-2-oxoethyl]-1-(3-methylphenyl)sulfonyl-3,4-dihydro-2H-1,5-naphthyridin-3-yl]pyrrolidin-2-one

1-[(3R)-7-[2-(2-chloro-6-fluorophenyl)-2-oxoethyl]-1-(3-methylphenyl)sulfonyl-3,4-dihydro-2H-1,5-naphthyridin-3-yl]pyrrolidin-2-one (PubChem CID 147242536) has the molecular formula C27H25ClFN3O4S and a molecular weight of 542.03 g/mol. Its IUPAC name is 1-[(3R)-7-[2-(2-chloro-6-fluorophenyl)-2-oxoethyl]-1-(3-methylphenyl)sulfonyl-3,4-dihydro-2H-1,5-naphthyridin-3-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(3R)-7-[2-(2-chloro-6-fluorophenyl)-2-oxoethyl]-1-(3-methylphenyl)sulfonyl-3,4-dihydro-2H-1,5-naphthyridin-3-yl]pyrrolidin-2-one
PubChem CID147242536
Molecular FormulaC27H25ClFN3O4S
Molecular Weight542.03 g/mol
Exact Mass541.12
IUPAC Name1-[(3R)-7-[2-(2-chloro-6-fluorophenyl)-2-oxoethyl]-1-(3-methylphenyl)sulfonyl-3,4-dihydro-2H-1,5-naphthyridin-3-yl]pyrrolidin-2-one
SMILESCc1cccc(S(=O)(=O)N2C[C@H](N3CCCC3=O)Cc3ncc(CC(=O)c4c(F)cccc4Cl)cc32)c1
InChIInChI=1S/C27H25ClFN3O4S/c1-17-5-2-6-20(11-17)37(35,36)32-16-19(31-10-4-9-26(31)34)14-23-24(32)12-18(15-30-23)13-25(33)27-21(28)7-3-8-22(27)29/h2-3,5-8,11-12,15,19H,4,9-10,13-14,16H2,1H3/t19-/m1/s1
InChIKeyCLAZVYQOGSXDOC-LJQANCHMSA-N
XLogP4.35
TPSA87.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.03
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-N-[(3R)-7-[2-(2,6-dichlorophenyl)-2-oxoethyl]-1-(3-methylphenyl)sulfonyl-3,4-dihydro-2H-1,5-naphthyridin-3-yl]propanamide
CID 147703963
propan-2-yl N-[(3R)-7-[2-(2,6-dichlorophenyl)-2-oxoethyl]-1-(3-methylphenyl)sulfonyl-3,4-dihydro-2H-1,5-naphthyridin-3-yl]carbamate
CID 157114008
(2R)-2-amino-N-[(3R)-1-(3-chlorophenyl)sulfonyl-7-[2-(2,6-dichlorophenyl)-2-oxoethyl]-3,4-dihydro-2H-1,5-naphthyridin-3-yl]propanamide
CID 146844067
N-[1-(3-cyclopropylphenyl)sulfonyl-7-[2-(2,6-dichlorophenyl)-2-oxoethyl]-3,4-dihydro-2H-1,5-naphthyridin-3-yl]acetamide
CID 161476933
2,2-dimethylpropyl N-[5-(4-fluorophenyl)sulfonyl-7-(2-oxopyrrolidin-1-yl)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate
CID 118187614
1-(2-chloro-6-fluorophenyl)-2-[(2R)-4-(4-fluorophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]ethanone
CID 157188951
2-[(4aS)-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-6-(3-methylphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]-2-methylpropane-1,3-diol
CID 163634172
1-(2-chloro-6-fluorophenyl)-2-[1-(2-chloro-4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]ethanone
CID 159768854
2-chloro-6-fluoro-N-[3-methyl-1-(3-methylphenyl)sulfonyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl]benzamide
CID 118023325
propan-2-yl 2-[(4aS)-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-6-(3-methylphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]acetate
CID 163435226
1-(2,6-difluorophenyl)-2-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]ethanone
CID 159962805
2-[8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]propane-1,3-diol
CID 175495608

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-7-[2-(2-chloro-6-fluorophenyl)-2-oxoethyl]-1-(3-methylphenyl)sulfonyl-3,4-dihydro-2H-1,5-naphthyridin-3-yl]pyrrolidin-2-one?
The IUPAC name of 1-[(3R)-7-[2-(2-chloro-6-fluorophenyl)-2-oxoethyl]-1-(3-methylphenyl)sulfonyl-3,4-dihydro-2H-1,5-naphthyridin-3-yl]pyrrolidin-2-one (CID 147242536) is 1-[(3R)-7-[2-(2-chloro-6-fluorophenyl)-2-oxoethyl]-1-(3-methylphenyl)sulfonyl-3,4-dihydro-2H-1,5-naphthyridin-3-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[(3R)-7-[2-(2-chloro-6-fluorophenyl)-2-oxoethyl]-1-(3-methylphenyl)sulfonyl-3,4-dihydro-2H-1,5-naphthyridin-3-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[(3R)-7-[2-(2-chloro-6-fluorophenyl)-2-oxoethyl]-1-(3-methylphenyl)sulfonyl-3,4-dihydro-2H-1,5-naphthyridin-3-yl]pyrrolidin-2-one is Cc1cccc(S(=O)(=O)N2C[C@H](N3CCCC3=O)Cc3ncc(CC(=O)c4c(F)cccc4Cl)cc32)c1.
What is the InChIKey of 1-[(3R)-7-[2-(2-chloro-6-fluorophenyl)-2-oxoethyl]-1-(3-methylphenyl)sulfonyl-3,4-dihydro-2H-1,5-naphthyridin-3-yl]pyrrolidin-2-one?
The InChIKey is CLAZVYQOGSXDOC-LJQANCHMSA-N. The full InChI is InChI=1S/C27H25ClFN3O4S/c1-17-5-2-6-20(11-17)37(35,36)32-16-19(31-10-4-9-26(31)34)14-23-24(32)12-18(15-30-23)13-25(33)27-21(28)7-3-8-22(27)29/h2-3,5-8,11-12,15,19H,4,9-10,13-14,16H2,1H3/t19-/m1/s1.
What are the key properties of 1-[(3R)-7-[2-(2-chloro-6-fluorophenyl)-2-oxoethyl]-1-(3-methylphenyl)sulfonyl-3,4-dihydro-2H-1,5-naphthyridin-3-yl]pyrrolidin-2-one?
1-[(3R)-7-[2-(2-chloro-6-fluorophenyl)-2-oxoethyl]-1-(3-methylphenyl)sulfonyl-3,4-dihydro-2H-1,5-naphthyridin-3-yl]pyrrolidin-2-one has a molecular weight of 542.03 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-7-[2-(2-chloro-6-fluorophenyl)-2-oxoethyl]-1-(3-methylphenyl)sulfonyl-3,4-dihydro-2H-1,5-naphthyridin-3-yl]pyrrolidin-2-one is sourced from PubChem (CID 147242536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).