2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-1-yl]-2-(1-methylpiperidin-4-yl)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]propanamide;2,3-dihydroxybutanedioic acid

C41H42F5N3O8S — CID 67973903

IUPAC2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-1-yl]-2-(1-methylpiperidin-4-yl)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]propanamide;2,3-dihydroxybutanedioic acid
SMILESCN1CCC(C(Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)(C(N)=O)n2c(SCc3cccc(F)c3F)cc(=O)c3c2CCC3)CC1.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C37H36F5N3O2S.C4H6O6/c1-44-18-16-27(17-19-44)36(35(43)47,21-23-8-10-24(11-9-23)25-12-14-28(15-13-25)37(40,41)42)45-31-7-3-5-29(31)32(46)20-33(45)48-22-26-4-2-6-30(38)34(26)39;5-1(3(7)8)2(6)4(9)10/h2,4,6,8-15,20,27H,3,5,7,16-19,21-22H2,1H3,(H2,43,47);1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyYISKYOKPNJNVAW-UHFFFAOYSA-N
MW831.86 g/mol
LogP5.24
Rot. Bonds12

About 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-1-yl]-2-(1-methylpiperidin-4-yl)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]propanamide;2,3-dihydroxybutanedioic acid

2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-1-yl]-2-(1-methylpiperidin-4-yl)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]propanamide;2,3-dihydroxybutanedioic acid (PubChem CID 67973903) has the molecular formula C41H42F5N3O8S and a molecular weight of 831.86 g/mol. Its IUPAC name is 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-1-yl]-2-(1-methylpiperidin-4-yl)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]propanamide;2,3-dihydroxybutanedioic acid.

Molecular Properties

Compound Name2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-1-yl]-2-(1-methylpiperidin-4-yl)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]propanamide;2,3-dihydroxybutanedioic acid
PubChem CID67973903
Molecular FormulaC41H42F5N3O8S
Molecular Weight831.86 g/mol
Exact Mass831.26
IUPAC Name2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-1-yl]-2-(1-methylpiperidin-4-yl)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]propanamide;2,3-dihydroxybutanedioic acid
SMILESCN1CCC(C(Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)(C(N)=O)n2c(SCc3cccc(F)c3F)cc(=O)c3c2CCC3)CC1.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C37H36F5N3O2S.C4H6O6/c1-44-18-16-27(17-19-44)36(35(43)47,21-23-8-10-24(11-9-23)25-12-14-28(15-13-25)37(40,41)42)45-31-7-3-5-29(31)32(46)20-33(45)48-22-26-4-2-6-30(38)34(26)39;5-1(3(7)8)2(6)4(9)10/h2,4,6,8-15,20,27H,3,5,7,16-19,21-22H2,1H3,(H2,43,47);1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyYISKYOKPNJNVAW-UHFFFAOYSA-N
XLogP5.24
TPSA183.39 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.86
LogP ≤ 55.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-1-yl]-2-(1-methylpiperidin-4-yl)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]propanamide;2,3-dihydroxybutanedioic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-1-yl]-2-(1-methylpiperidin-4-yl)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]propanamide;2,3-dihydroxybutanedioic acid?
The IUPAC name of 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-1-yl]-2-(1-methylpiperidin-4-yl)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]propanamide;2,3-dihydroxybutanedioic acid (CID 67973903) is 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-1-yl]-2-(1-methylpiperidin-4-yl)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]propanamide;2,3-dihydroxybutanedioic acid.
What is the SMILES notation for 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-1-yl]-2-(1-methylpiperidin-4-yl)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]propanamide;2,3-dihydroxybutanedioic acid?
The canonical SMILES for 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-1-yl]-2-(1-methylpiperidin-4-yl)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]propanamide;2,3-dihydroxybutanedioic acid is CN1CCC(C(Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)(C(N)=O)n2c(SCc3cccc(F)c3F)cc(=O)c3c2CCC3)CC1.O=C(O)C(O)C(O)C(=O)O.
What is the InChIKey of 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-1-yl]-2-(1-methylpiperidin-4-yl)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]propanamide;2,3-dihydroxybutanedioic acid?
The InChIKey is YISKYOKPNJNVAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36F5N3O2S.C4H6O6/c1-44-18-16-27(17-19-44)36(35(43)47,21-23-8-10-24(11-9-23)25-12-14-28(15-13-25)37(40,41)42)45-31-7-3-5-29(31)32(46)20-33(45)48-22-26-4-2-6-30(38)34(26)39;5-1(3(7)8)2(6)4(9)10/h2,4,6,8-15,20,27H,3,5,7,16-19,21-22H2,1H3,(H2,43,47);1-2,5-6H,(H,7,8)(H,9,10).
What are the key properties of 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-1-yl]-2-(1-methylpiperidin-4-yl)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]propanamide;2,3-dihydroxybutanedioic acid?
2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-1-yl]-2-(1-methylpiperidin-4-yl)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]propanamide;2,3-dihydroxybutanedioic acid has a molecular weight of 831.86 g/mol, XLogP of 5.24, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-1-yl]-2-(1-methylpiperidin-4-yl)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]propanamide;2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 67973903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).