(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

C26H29ClF2N4O3Si — CID 169003719

IUPAC(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
SMILESCN1CC[C@@]2(C1=O)c1ccc(F)cc1C(=O)N2Cc1cc2nc(Cl)c(F)cc2n1COCC[Si](C)(C)C
InChIInChI=1S/C26H29ClF2N4O3Si/c1-31-8-7-26(25(31)35)19-6-5-16(28)11-18(19)24(34)33(26)14-17-12-21-22(13-20(29)23(27)30-21)32(17)15-36-9-10-37(2,3)4/h5-6,11-13H,7-10,14-15H2,1-4H3/t26-/m0/s1
InChIKeyIGHVKEJTEZCHGH-SANMLTNESA-N
MW547.08 g/mol
LogP4.99
Rot. Bonds7

About (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

(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 (PubChem CID 169003719) has the molecular formula C26H29ClF2N4O3Si and a molecular weight of 547.08 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID169003719
Molecular FormulaC26H29ClF2N4O3Si
Molecular Weight547.08 g/mol
Exact Mass546.17
IUPAC Name(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
SMILESCN1CC[C@@]2(C1=O)c1ccc(F)cc1C(=O)N2Cc1cc2nc(Cl)c(F)cc2n1COCC[Si](C)(C)C
InChIInChI=1S/C26H29ClF2N4O3Si/c1-31-8-7-26(25(31)35)19-6-5-16(28)11-18(19)24(34)33(26)14-17-12-21-22(13-20(29)23(27)30-21)32(17)15-36-9-10-37(2,3)4/h5-6,11-13H,7-10,14-15H2,1-4H3/t26-/m0/s1
InChIKeyIGHVKEJTEZCHGH-SANMLTNESA-N
XLogP4.99
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.08
LogP ≤ 54.99
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': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1CC[C@@]2(C1=O)c1ccc(F)cc1C(=O)N2Cc1cc2nc(Cl)c(F)cc2n1COCC[Si](C)(C)C.
What is the InChIKey of (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?
The InChIKey is IGHVKEJTEZCHGH-SANMLTNESA-N. The full InChI is InChI=1S/C26H29ClF2N4O3Si/c1-31-8-7-26(25(31)35)19-6-5-16(28)11-18(19)24(34)33(26)14-17-12-21-22(13-20(29)23(27)30-21)32(17)15-36-9-10-37(2,3)4/h5-6,11-13H,7-10,14-15H2,1-4H3/t26-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 547.08 g/mol, XLogP of 4.99, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 169003719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).