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

C30H31F2N5O4S — CID 71251266

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

ethyl 3-[[5-cyano-3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]-4,4-dimethylhexanoate (PubChem CID 71251266) has the molecular formula C30H31F2N5O4S and a molecular weight of 595.67 g/mol. Its IUPAC name is ethyl 3-[[5-cyano-3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]-4,4-dimethylhexanoate.

Molecular Properties

• Compound Name: ethyl 3-[[5-cyano-3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]-4,4-dimethylhexanoate
• PubChem CID: 71251266
• Molecular Formula: C30H31F2N5O4S
• Molecular Weight: 595.67 g/mol
• Exact Mass: 595.21
• IUPAC Name: ethyl 3-[[5-cyano-3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]-4,4-dimethylhexanoate
• SMILES: CCOC(=O)CC(Nc1nc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(F)cc23)c(C#N)cc1F)C(C)(C)CC
• InChI: InChI=1S/C30H31F2N5O4S/c1-6-30(4,5)25(14-26(38)41-7-2)35-28-24(32)12-19(15-33)27(36-28)23-17-37(29-22(23)13-20(31)16-34-29)42(39,40)21-10-8-18(3)9-11-21/h8-13,16-17,25H,6-7,14H2,1-5H3,(H,35,36)
• InChIKey: WQNASJLTAYDJMJ-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 126.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.67
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[5-cyano-3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]-4,4-dimethylhexanoate?

The IUPAC name of ethyl 3-[[5-cyano-3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]-4,4-dimethylhexanoate (CID 71251266) is ethyl 3-[[5-cyano-3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]-4,4-dimethylhexanoate.

What is the SMILES notation for ethyl 3-[[5-cyano-3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]-4,4-dimethylhexanoate?

The canonical SMILES for ethyl 3-[[5-cyano-3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]-4,4-dimethylhexanoate is CCOC(=O)CC(Nc1nc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(F)cc23)c(C#N)cc1F)C(C)(C)CC.

What is the InChIKey of ethyl 3-[[5-cyano-3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]-4,4-dimethylhexanoate?

The InChIKey is WQNASJLTAYDJMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F2N5O4S/c1-6-30(4,5)25(14-26(38)41-7-2)35-28-24(32)12-19(15-33)27(36-28)23-17-37(29-22(23)13-20(31)16-34-29)42(39,40)21-10-8-18(3)9-11-21/h8-13,16-17,25H,6-7,14H2,1-5H3,(H,35,36).

What are the key properties of ethyl 3-[[5-cyano-3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]-4,4-dimethylhexanoate?

ethyl 3-[[5-cyano-3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]-4,4-dimethylhexanoate has a molecular weight of 595.67 g/mol, XLogP of 5.96, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[5-cyano-3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]-4,4-dimethylhexanoate is sourced from PubChem (CID 71251266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).