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

C33H30ClFN6O4S — CID 130228080

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

ethyl 3-[[6-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-cyano-3-fluoro-2-pyridinyl]amino]-4-methyl-4-pyridin-2-ylpentanoate (PubChem CID 130228080) has the molecular formula C33H30ClFN6O4S and a molecular weight of 661.16 g/mol. Its IUPAC name is ethyl 3-[[6-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-cyano-3-fluoro-2-pyridinyl]amino]-4-methyl-4-pyridin-2-ylpentanoate.

Molecular Properties

• Compound Name: ethyl 3-[[6-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-cyano-3-fluoro-2-pyridinyl]amino]-4-methyl-4-pyridin-2-ylpentanoate
• PubChem CID: 130228080
• Molecular Formula: C33H30ClFN6O4S
• Molecular Weight: 661.16 g/mol
• Exact Mass: 660.17
• IUPAC Name: ethyl 3-[[6-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-cyano-3-fluoro-2-pyridinyl]amino]-4-methyl-4-pyridin-2-ylpentanoate
• SMILES: CCOC(=O)CC(Nc1nc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(Cl)cc23)c(C#N)cc1F)C(C)(C)c1ccccn1
• InChI: InChI=1S/C33H30ClFN6O4S/c1-5-45-29(42)16-28(33(3,4)27-8-6-7-13-37-27)39-31-26(35)14-21(17-36)30(40-31)25-19-41(32-24(25)15-22(34)18-38-32)46(43,44)23-11-9-20(2)10-12-23/h6-15,18-19,28H,5,16H2,1-4H3,(H,39,40)
• InChIKey: OOZFMABEBBUICO-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 139.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.16
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of ethyl 3-[[6-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-cyano-3-fluoro-2-pyridinyl]amino]-4-methyl-4-pyridin-2-ylpentanoate (CID 130228080) is ethyl 3-[[6-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-cyano-3-fluoro-2-pyridinyl]amino]-4-methyl-4-pyridin-2-ylpentanoate.

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

The canonical SMILES for ethyl 3-[[6-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-cyano-3-fluoro-2-pyridinyl]amino]-4-methyl-4-pyridin-2-ylpentanoate is CCOC(=O)CC(Nc1nc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(Cl)cc23)c(C#N)cc1F)C(C)(C)c1ccccn1.

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

The InChIKey is OOZFMABEBBUICO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30ClFN6O4S/c1-5-45-29(42)16-28(33(3,4)27-8-6-7-13-37-27)39-31-26(35)14-21(17-36)30(40-31)25-19-41(32-24(25)15-22(34)18-38-32)46(43,44)23-11-9-20(2)10-12-23/h6-15,18-19,28H,5,16H2,1-4H3,(H,39,40).

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

ethyl 3-[[6-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-cyano-3-fluoro-2-pyridinyl]amino]-4-methyl-4-pyridin-2-ylpentanoate has a molecular weight of 661.16 g/mol, XLogP of 6.41, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[6-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-cyano-3-fluoro-2-pyridinyl]amino]-4-methyl-4-pyridin-2-ylpentanoate is sourced from PubChem (CID 130228080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).