tert-butyl (3R)-4-(3,5-difluorophenyl)-3-[3-(2-oxo-1,3-dihydroindol-4-yl)-2-pyridinyl]butanoate

C27H26F2N2O3 — CID 159831633

IUPACtert-butyl (3R)-4-(3,5-difluorophenyl)-3-[3-(2-oxo-1,3-dihydroindol-4-yl)-2-pyridinyl]butanoate
SMILESCC(C)(C)OC(=O)C[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1cccc2c1CC(=O)N2
InChIInChI=1S/C27H26F2N2O3/c1-27(2,3)34-25(33)13-17(10-16-11-18(28)14-19(29)12-16)26-21(7-5-9-30-26)20-6-4-8-23-22(20)15-24(32)31-23/h4-9,11-12,14,17H,10,13,15H2,1-3H3,(H,31,32)/t17-/m1/s1
InChIKeyCVLWSALVVBMNFG-QGZVFWFLSA-N
MW464.51 g/mol
LogP5.58
Rot. Bonds6

About tert-butyl (3R)-4-(3,5-difluorophenyl)-3-[3-(2-oxo-1,3-dihydroindol-4-yl)-2-pyridinyl]butanoate

tert-butyl (3R)-4-(3,5-difluorophenyl)-3-[3-(2-oxo-1,3-dihydroindol-4-yl)-2-pyridinyl]butanoate (PubChem CID 159831633) has the molecular formula C27H26F2N2O3 and a molecular weight of 464.51 g/mol. Its IUPAC name is tert-butyl (3R)-4-(3,5-difluorophenyl)-3-[3-(2-oxo-1,3-dihydroindol-4-yl)-2-pyridinyl]butanoate.

Molecular Properties

Compound Nametert-butyl (3R)-4-(3,5-difluorophenyl)-3-[3-(2-oxo-1,3-dihydroindol-4-yl)-2-pyridinyl]butanoate
PubChem CID159831633
Molecular FormulaC27H26F2N2O3
Molecular Weight464.51 g/mol
Exact Mass464.19
IUPAC Nametert-butyl (3R)-4-(3,5-difluorophenyl)-3-[3-(2-oxo-1,3-dihydroindol-4-yl)-2-pyridinyl]butanoate
SMILESCC(C)(C)OC(=O)C[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1cccc2c1CC(=O)N2
InChIInChI=1S/C27H26F2N2O3/c1-27(2,3)34-25(33)13-17(10-16-11-18(28)14-19(29)12-16)26-21(7-5-9-30-26)20-6-4-8-23-22(20)15-24(32)31-23/h4-9,11-12,14,17H,10,13,15H2,1-3H3,(H,31,32)/t17-/m1/s1
InChIKeyCVLWSALVVBMNFG-QGZVFWFLSA-N
XLogP5.58
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.51
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl (3R)-4-(3,5-difluorophenyl)-3-[3-(2-oxo-1,3-dihydroindol-4-yl)-2-pyridinyl]butanoate with MolForge

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Related Compounds

tert-butyl (3R)-3-[3-(4-chlorophenyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate
CID 158805263
tert-butyl N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(2-oxo-1,3-dihydroindol-5-yl)-2-pyridinyl]ethyl]carbamate
CID 71185134
tert-butyl (3R)-3-[3-bromo-5-(1,3-dioxoisoindol-2-yl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate
CID 158054159
tert-butyl (3R)-3-(5-bromopyrimidin-4-yl)-4-(3,5-difluorophenyl)butanoate
CID 157450073
[6-bromo-2-[(2R)-1-(3,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-3-pyridinyl]boronic acid
CID 158221967
tert-butyl N-[(1S)-1-[3-(3-cyanophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate
CID 71204533
tert-butyl 2-bromoacetate;2-chloro-1H-pyridin-4-one;2-[(2-chloro-4-pyridinyl)oxy]acetic acid;5-[2-[(2R)-5-[(2-chloro-4-pyridinyl)oxy]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide
CID 159658333
tert-butyl 4-amino-3-(3-methoxy-2-pyridinyl)butanoate
CID 142451308
5-(3,5-difluorophenyl)-4-[3-(4-methoxy-2-methylphenyl)-2-pyridinyl]-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one
CID 158419723
5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]heptan-2-yl]-3-pyridinyl]-2-fluorobenzamide
CID 157282155
(3S)-3-[3-(4-ethoxyphenyl)-2-pyridinyl]-4-(3-fluorophenyl)butanamide
CID 166571897
(4R)-5-(3,5-difluorophenyl)-1-(6-fluoro-3H-inden-1-yl)-4-[3-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]pentan-2-one
CID 148914381

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-4-(3,5-difluorophenyl)-3-[3-(2-oxo-1,3-dihydroindol-4-yl)-2-pyridinyl]butanoate?
The IUPAC name of tert-butyl (3R)-4-(3,5-difluorophenyl)-3-[3-(2-oxo-1,3-dihydroindol-4-yl)-2-pyridinyl]butanoate (CID 159831633) is tert-butyl (3R)-4-(3,5-difluorophenyl)-3-[3-(2-oxo-1,3-dihydroindol-4-yl)-2-pyridinyl]butanoate.
What is the SMILES notation for tert-butyl (3R)-4-(3,5-difluorophenyl)-3-[3-(2-oxo-1,3-dihydroindol-4-yl)-2-pyridinyl]butanoate?
The canonical SMILES for tert-butyl (3R)-4-(3,5-difluorophenyl)-3-[3-(2-oxo-1,3-dihydroindol-4-yl)-2-pyridinyl]butanoate is CC(C)(C)OC(=O)C[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1cccc2c1CC(=O)N2.
What is the InChIKey of tert-butyl (3R)-4-(3,5-difluorophenyl)-3-[3-(2-oxo-1,3-dihydroindol-4-yl)-2-pyridinyl]butanoate?
The InChIKey is CVLWSALVVBMNFG-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H26F2N2O3/c1-27(2,3)34-25(33)13-17(10-16-11-18(28)14-19(29)12-16)26-21(7-5-9-30-26)20-6-4-8-23-22(20)15-24(32)31-23/h4-9,11-12,14,17H,10,13,15H2,1-3H3,(H,31,32)/t17-/m1/s1.
What are the key properties of tert-butyl (3R)-4-(3,5-difluorophenyl)-3-[3-(2-oxo-1,3-dihydroindol-4-yl)-2-pyridinyl]butanoate?
tert-butyl (3R)-4-(3,5-difluorophenyl)-3-[3-(2-oxo-1,3-dihydroindol-4-yl)-2-pyridinyl]butanoate has a molecular weight of 464.51 g/mol, XLogP of 5.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-4-(3,5-difluorophenyl)-3-[3-(2-oxo-1,3-dihydroindol-4-yl)-2-pyridinyl]butanoate is sourced from PubChem (CID 159831633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).