ethyl (3R)-3-[[5-cyano-3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]-4,4-dimethyloctanoate

C32H35F2N5O4S — CID 71251263

IUPACethyl (3R)-3-[[5-cyano-3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]-4,4-dimethyloctanoate
SMILESCCCCC(C)(C)[C@@H](CC(=O)OCC)Nc1nc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(F)cc23)c(C#N)cc1F
InChIInChI=1S/C32H35F2N5O4S/c1-6-8-13-32(4,5)27(16-28(40)43-7-2)37-30-26(34)14-21(17-35)29(38-30)25-19-39(31-24(25)15-22(33)18-36-31)44(41,42)23-11-9-20(3)10-12-23/h9-12,14-15,18-19,27H,6-8,13,16H2,1-5H3,(H,37,38)/t27-/m1/s1
InChIKeyXCZUOSSEKDIDPO-HHHXNRCGSA-N
MW623.73 g/mol
LogP6.74
Rot. Bonds12

About ethyl (3R)-3-[[5-cyano-3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]-4,4-dimethyloctanoate

ethyl (3R)-3-[[5-cyano-3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]-4,4-dimethyloctanoate (PubChem CID 71251263) has the molecular formula C32H35F2N5O4S and a molecular weight of 623.73 g/mol. Its IUPAC name is ethyl (3R)-3-[[5-cyano-3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]-4,4-dimethyloctanoate.

Molecular Properties

Compound Nameethyl (3R)-3-[[5-cyano-3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]-4,4-dimethyloctanoate
PubChem CID71251263
Molecular FormulaC32H35F2N5O4S
Molecular Weight623.73 g/mol
Exact Mass623.24
IUPAC Nameethyl (3R)-3-[[5-cyano-3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]-4,4-dimethyloctanoate
SMILESCCCCC(C)(C)[C@@H](CC(=O)OCC)Nc1nc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(F)cc23)c(C#N)cc1F
InChIInChI=1S/C32H35F2N5O4S/c1-6-8-13-32(4,5)27(16-28(40)43-7-2)37-30-26(34)14-21(17-35)29(38-30)25-19-39(31-24(25)15-22(33)18-36-31)44(41,42)23-11-9-20(3)10-12-23/h9-12,14-15,18-19,27H,6-8,13,16H2,1-5H3,(H,37,38)/t27-/m1/s1
InChIKeyXCZUOSSEKDIDPO-HHHXNRCGSA-N
XLogP6.74
TPSA126.97 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.73
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl (3R)-3-[[5-cyano-3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]-4,4-dimethyloctanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-[[5-cyano-3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]-4,4-dimethyloctanoate?
The IUPAC name of ethyl (3R)-3-[[5-cyano-3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]-4,4-dimethyloctanoate (CID 71251263) is ethyl (3R)-3-[[5-cyano-3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]-4,4-dimethyloctanoate.
What is the SMILES notation for ethyl (3R)-3-[[5-cyano-3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]-4,4-dimethyloctanoate?
The canonical SMILES for ethyl (3R)-3-[[5-cyano-3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]-4,4-dimethyloctanoate is CCCCC(C)(C)[C@@H](CC(=O)OCC)Nc1nc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(F)cc23)c(C#N)cc1F.
What is the InChIKey of ethyl (3R)-3-[[5-cyano-3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]-4,4-dimethyloctanoate?
The InChIKey is XCZUOSSEKDIDPO-HHHXNRCGSA-N. The full InChI is InChI=1S/C32H35F2N5O4S/c1-6-8-13-32(4,5)27(16-28(40)43-7-2)37-30-26(34)14-21(17-35)29(38-30)25-19-39(31-24(25)15-22(33)18-36-31)44(41,42)23-11-9-20(3)10-12-23/h9-12,14-15,18-19,27H,6-8,13,16H2,1-5H3,(H,37,38)/t27-/m1/s1.
What are the key properties of ethyl (3R)-3-[[5-cyano-3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]-4,4-dimethyloctanoate?
ethyl (3R)-3-[[5-cyano-3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]-4,4-dimethyloctanoate has a molecular weight of 623.73 g/mol, XLogP of 6.74, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-[[5-cyano-3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]-4,4-dimethyloctanoate is sourced from PubChem (CID 71251263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).