methyl (3R)-3-[5-cyano-2-oxo-1-[(1,4,6-trimethylindol-3-yl)methyl]imidazo[4,5-b]pyridin-3-yl]-3-(4-fluorophenyl)propanoate

C29H26FN5O3 — CID 58497457

IUPACmethyl (3R)-3-[5-cyano-2-oxo-1-[(1,4,6-trimethylindol-3-yl)methyl]imidazo[4,5-b]pyridin-3-yl]-3-(4-fluorophenyl)propanoate
SMILESCOC(=O)C[C@H](c1ccc(F)cc1)n1c(=O)n(Cc2cn(C)c3cc(C)cc(C)c23)c2ccc(C#N)nc21
InChIInChI=1S/C29H26FN5O3/c1-17-11-18(2)27-20(15-33(3)25(27)12-17)16-34-23-10-9-22(14-31)32-28(23)35(29(34)37)24(13-26(36)38-4)19-5-7-21(30)8-6-19/h5-12,15,24H,13,16H2,1-4H3/t24-/m1/s1
InChIKeyIYXMTJSLLPCWMI-XMMPIXPASA-N
MW511.56 g/mol
LogP4.52
Rot. Bonds6

About methyl (3R)-3-[5-cyano-2-oxo-1-[(1,4,6-trimethylindol-3-yl)methyl]imidazo[4,5-b]pyridin-3-yl]-3-(4-fluorophenyl)propanoate

methyl (3R)-3-[5-cyano-2-oxo-1-[(1,4,6-trimethylindol-3-yl)methyl]imidazo[4,5-b]pyridin-3-yl]-3-(4-fluorophenyl)propanoate (PubChem CID 58497457) has the molecular formula C29H26FN5O3 and a molecular weight of 511.56 g/mol. Its IUPAC name is methyl (3R)-3-[5-cyano-2-oxo-1-[(1,4,6-trimethylindol-3-yl)methyl]imidazo[4,5-b]pyridin-3-yl]-3-(4-fluorophenyl)propanoate.

Molecular Properties

Compound Namemethyl (3R)-3-[5-cyano-2-oxo-1-[(1,4,6-trimethylindol-3-yl)methyl]imidazo[4,5-b]pyridin-3-yl]-3-(4-fluorophenyl)propanoate
PubChem CID58497457
Molecular FormulaC29H26FN5O3
Molecular Weight511.56 g/mol
Exact Mass511.20
IUPAC Namemethyl (3R)-3-[5-cyano-2-oxo-1-[(1,4,6-trimethylindol-3-yl)methyl]imidazo[4,5-b]pyridin-3-yl]-3-(4-fluorophenyl)propanoate
SMILESCOC(=O)C[C@H](c1ccc(F)cc1)n1c(=O)n(Cc2cn(C)c3cc(C)cc(C)c23)c2ccc(C#N)nc21
InChIInChI=1S/C29H26FN5O3/c1-17-11-18(2)27-20(15-33(3)25(27)12-17)16-34-23-10-9-22(14-31)32-28(23)35(29(34)37)24(13-26(36)38-4)19-5-7-21(30)8-6-19/h5-12,15,24H,13,16H2,1-4H3/t24-/m1/s1
InChIKeyIYXMTJSLLPCWMI-XMMPIXPASA-N
XLogP4.52
TPSA94.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.56
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl (3R)-3-[5-cyano-2-oxo-1-[(1,4,6-trimethylindol-3-yl)methyl]imidazo[4,5-b]pyridin-3-yl]-3-(4-fluorophenyl)propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-[5-cyano-2-oxo-1-[(1,4,6-trimethylindol-3-yl)methyl]imidazo[4,5-b]pyridin-3-yl]-3-(4-fluorophenyl)propanoate?
The IUPAC name of methyl (3R)-3-[5-cyano-2-oxo-1-[(1,4,6-trimethylindol-3-yl)methyl]imidazo[4,5-b]pyridin-3-yl]-3-(4-fluorophenyl)propanoate (CID 58497457) is methyl (3R)-3-[5-cyano-2-oxo-1-[(1,4,6-trimethylindol-3-yl)methyl]imidazo[4,5-b]pyridin-3-yl]-3-(4-fluorophenyl)propanoate.
What is the SMILES notation for methyl (3R)-3-[5-cyano-2-oxo-1-[(1,4,6-trimethylindol-3-yl)methyl]imidazo[4,5-b]pyridin-3-yl]-3-(4-fluorophenyl)propanoate?
The canonical SMILES for methyl (3R)-3-[5-cyano-2-oxo-1-[(1,4,6-trimethylindol-3-yl)methyl]imidazo[4,5-b]pyridin-3-yl]-3-(4-fluorophenyl)propanoate is COC(=O)C[C@H](c1ccc(F)cc1)n1c(=O)n(Cc2cn(C)c3cc(C)cc(C)c23)c2ccc(C#N)nc21.
What is the InChIKey of methyl (3R)-3-[5-cyano-2-oxo-1-[(1,4,6-trimethylindol-3-yl)methyl]imidazo[4,5-b]pyridin-3-yl]-3-(4-fluorophenyl)propanoate?
The InChIKey is IYXMTJSLLPCWMI-XMMPIXPASA-N. The full InChI is InChI=1S/C29H26FN5O3/c1-17-11-18(2)27-20(15-33(3)25(27)12-17)16-34-23-10-9-22(14-31)32-28(23)35(29(34)37)24(13-26(36)38-4)19-5-7-21(30)8-6-19/h5-12,15,24H,13,16H2,1-4H3/t24-/m1/s1.
What are the key properties of methyl (3R)-3-[5-cyano-2-oxo-1-[(1,4,6-trimethylindol-3-yl)methyl]imidazo[4,5-b]pyridin-3-yl]-3-(4-fluorophenyl)propanoate?
methyl (3R)-3-[5-cyano-2-oxo-1-[(1,4,6-trimethylindol-3-yl)methyl]imidazo[4,5-b]pyridin-3-yl]-3-(4-fluorophenyl)propanoate has a molecular weight of 511.56 g/mol, XLogP of 4.52, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-[5-cyano-2-oxo-1-[(1,4,6-trimethylindol-3-yl)methyl]imidazo[4,5-b]pyridin-3-yl]-3-(4-fluorophenyl)propanoate is sourced from PubChem (CID 58497457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).