(3S)-2-[[6-chloro-4-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-6-fluoro-1'-[(2,4,5-trifluorophenyl)methyl]spiro[isoindole-3,3'-pyrrolidine]-1,2'-dione

C33H33ClF4N4O3Si — CID 169003729

IUPAC(3S)-2-[[6-chloro-4-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-6-fluoro-1'-[(2,4,5-trifluorophenyl)methyl]spiro[isoindole-3,3'-pyrrolidine]-1,2'-dione
SMILESCc1cc(Cl)nc2c1cc(CN1C(=O)c3cc(F)ccc3[C@]13CCN(Cc1cc(F)c(F)cc1F)C3=O)n2COCC[Si](C)(C)C
InChIInChI=1S/C33H33ClF4N4O3Si/c1-19-11-29(34)39-30-23(19)14-22(41(30)18-45-9-10-46(2,3)4)17-42-31(43)24-13-21(35)5-6-25(24)33(42)7-8-40(32(33)44)16-20-12-27(37)28(38)15-26(20)36/h5-6,11-15H,7-10,16-18H2,1-4H3/t33-/m0/s1
InChIKeyTUJSIUGIPXGAFH-XIFFEERXSA-N
MW673.18 g/mol
LogP7.15
Rot. Bonds9

About (3S)-2-[[6-chloro-4-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-6-fluoro-1'-[(2,4,5-trifluorophenyl)methyl]spiro[isoindole-3,3'-pyrrolidine]-1,2'-dione

(3S)-2-[[6-chloro-4-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-6-fluoro-1'-[(2,4,5-trifluorophenyl)methyl]spiro[isoindole-3,3'-pyrrolidine]-1,2'-dione (PubChem CID 169003729) has the molecular formula C33H33ClF4N4O3Si and a molecular weight of 673.18 g/mol. Its IUPAC name is (3S)-2-[[6-chloro-4-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-6-fluoro-1'-[(2,4,5-trifluorophenyl)methyl]spiro[isoindole-3,3'-pyrrolidine]-1,2'-dione.

Molecular Properties

Compound Name(3S)-2-[[6-chloro-4-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-6-fluoro-1'-[(2,4,5-trifluorophenyl)methyl]spiro[isoindole-3,3'-pyrrolidine]-1,2'-dione
PubChem CID169003729
Molecular FormulaC33H33ClF4N4O3Si
Molecular Weight673.18 g/mol
Exact Mass672.19
IUPAC Name(3S)-2-[[6-chloro-4-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-6-fluoro-1'-[(2,4,5-trifluorophenyl)methyl]spiro[isoindole-3,3'-pyrrolidine]-1,2'-dione
SMILESCc1cc(Cl)nc2c1cc(CN1C(=O)c3cc(F)ccc3[C@]13CCN(Cc1cc(F)c(F)cc1F)C3=O)n2COCC[Si](C)(C)C
InChIInChI=1S/C33H33ClF4N4O3Si/c1-19-11-29(34)39-30-23(19)14-22(41(30)18-45-9-10-46(2,3)4)17-42-31(43)24-13-21(35)5-6-25(24)33(42)7-8-40(32(33)44)16-20-12-27(37)28(38)15-26(20)36/h5-6,11-15H,7-10,16-18H2,1-4H3/t33-/m0/s1
InChIKeyTUJSIUGIPXGAFH-XIFFEERXSA-N
XLogP7.15
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.18
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (3S)-2-[[6-chloro-4-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-6-fluoro-1'-[(2,4,5-trifluorophenyl)methyl]spiro[isoindole-3,3'-pyrrolidine]-1,2'-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[[(1S)-5-fluoro-2',3-dioxo-1'-[(2,4,5-trifluorophenyl)methyl]spiro[isoindole-1,3'-pyrrolidine]-2-yl]methyl]-4-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]carbamic acid
CID 174143971
(3S)-2-[[5-chloro-6-fluoro-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-6-fluoro-1'-methylspiro[isoindole-3,3'-pyrrolidine]-1,2'-dione
CID 169003719
(3S)-2-[(6-amino-4-methyl-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]-6-fluoro-1'-[(2,4,5-trifluorophenyl)methyl]spiro[isoindole-3,3'-pyrrolidine]-1,2'-dione
CID 167507134
[6-fluoro-2-[[(1S)-5-fluoro-2',3-dioxo-1'-prop-2-ynylspiro[isoindole-1,3'-pyrrolidine]-2-yl]methyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-5-yl]carbamic acid
CID 174143969
tert-butyl N-[2-[[(1S)-1'-(3-cyclopropylprop-2-ynyl)-5-fluoro-2',3-dioxospiro[isoindole-1,3'-pyrrolidine]-2-yl]methyl]-6-fluoro-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-5-yl]carbamate
CID 169003776
(1S)-2-[[7-chloro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-5-fluoro-3-oxo-1-(2-oxoethyl)isoindole-1-carboxylic acid
CID 174143990
tert-butyl N-[6-fluoro-2-[[(1R)-5-fluoro-7-methoxy-1'-methyl-2',3-dioxospiro[isoindole-1,3'-pyrrolidine]-2-yl]methyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-5-yl]carbamate
CID 175867944
(3R)-7-chloro-1'-[(4-fluorophenyl)methyl]-2-[(4-methoxyphenyl)methyl]spiro[isoindole-3,3'-pyrrolidine]-1,2'-dione
CID 175867962
(3S,5'S)-6-fluoro-2-[(4-methoxyphenyl)methyl]-1',5'-dimethylspiro[isoindole-3,3'-pyrrolidine]-1,2'-dione
CID 167507095
4-cyclopropyl-6-[6-cyclopropyl-4-[4-fluoro-2-(2-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-2-[[(3S)-3-methylpiperidin-1-yl]methyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-c]pyridin-7-one
CID 172608507
2,7-dichloro-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one
CID 156800676
2-[[6-chloro-2-(2-methylphenyl)pyrrolo[3,2-c]pyridin-1-yl]methoxy]ethyl-trimethylsilane
CID 157374933

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[[6-chloro-4-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-6-fluoro-1'-[(2,4,5-trifluorophenyl)methyl]spiro[isoindole-3,3'-pyrrolidine]-1,2'-dione?
The IUPAC name of (3S)-2-[[6-chloro-4-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-6-fluoro-1'-[(2,4,5-trifluorophenyl)methyl]spiro[isoindole-3,3'-pyrrolidine]-1,2'-dione (CID 169003729) is (3S)-2-[[6-chloro-4-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-6-fluoro-1'-[(2,4,5-trifluorophenyl)methyl]spiro[isoindole-3,3'-pyrrolidine]-1,2'-dione.
What is the SMILES notation for (3S)-2-[[6-chloro-4-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-6-fluoro-1'-[(2,4,5-trifluorophenyl)methyl]spiro[isoindole-3,3'-pyrrolidine]-1,2'-dione?
The canonical SMILES for (3S)-2-[[6-chloro-4-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-6-fluoro-1'-[(2,4,5-trifluorophenyl)methyl]spiro[isoindole-3,3'-pyrrolidine]-1,2'-dione is Cc1cc(Cl)nc2c1cc(CN1C(=O)c3cc(F)ccc3[C@]13CCN(Cc1cc(F)c(F)cc1F)C3=O)n2COCC[Si](C)(C)C.
What is the InChIKey of (3S)-2-[[6-chloro-4-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-6-fluoro-1'-[(2,4,5-trifluorophenyl)methyl]spiro[isoindole-3,3'-pyrrolidine]-1,2'-dione?
The InChIKey is TUJSIUGIPXGAFH-XIFFEERXSA-N. The full InChI is InChI=1S/C33H33ClF4N4O3Si/c1-19-11-29(34)39-30-23(19)14-22(41(30)18-45-9-10-46(2,3)4)17-42-31(43)24-13-21(35)5-6-25(24)33(42)7-8-40(32(33)44)16-20-12-27(37)28(38)15-26(20)36/h5-6,11-15H,7-10,16-18H2,1-4H3/t33-/m0/s1.
What are the key properties of (3S)-2-[[6-chloro-4-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-6-fluoro-1'-[(2,4,5-trifluorophenyl)methyl]spiro[isoindole-3,3'-pyrrolidine]-1,2'-dione?
(3S)-2-[[6-chloro-4-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-6-fluoro-1'-[(2,4,5-trifluorophenyl)methyl]spiro[isoindole-3,3'-pyrrolidine]-1,2'-dione has a molecular weight of 673.18 g/mol, XLogP of 7.15, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[[6-chloro-4-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-6-fluoro-1'-[(2,4,5-trifluorophenyl)methyl]spiro[isoindole-3,3'-pyrrolidine]-1,2'-dione is sourced from PubChem (CID 169003729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).