3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-cyano-3-fluoro-2-pyridinyl]methyl]-4-methyl-4-(1-methylpyrazol-3-yl)pentanoic acid;3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-cyano-3-fluoro-2-pyridinyl]methyl]-4-methyl-4-(1,3-thiazol-2-yl)pentanoic acid;bis(3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-cyano-3-fluoro-2-pyridinyl]methyl]-4-methyl-4-thiophen-2-ylpentanoic acid);2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[3,3-dimethyl-2-(2-oxopropyl)hex-5-enyl]-5-fluoropyridine-3-carbonitrile

C119H105Cl5F5N23O9S3 — CID 162052984

About 3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-cyano-3-fluoro-2-pyridinyl]methyl]-4-methyl-4-(1-methylpyrazol-3-yl)pentanoic acid;3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-cyano-3-fluoro-2-pyridinyl]methyl]-4-methyl-4-(1,3-thiazol-2-yl)pentanoic acid;bis(3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-cyano-3-fluoro-2-pyridinyl]methyl]-4-methyl-4-thiophen-2-ylpentanoic acid);2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[3,3-dimethyl-2-(2-oxopropyl)hex-5-enyl]-5-fluoropyridine-3-carbonitrile

3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-cyano-3-fluoro-2-pyridinyl]methyl]-4-methyl-4-(1-methylpyrazol-3-yl)pentanoic acid;3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-cyano-3-fluoro-2-pyridinyl]methyl]-4-methyl-4-(1,3-thiazol-2-yl)pentanoic acid;bis(3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-cyano-3-fluoro-2-pyridinyl]methyl]-4-methyl-4-thiophen-2-ylpentanoic acid);2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[3,3-dimethyl-2-(2-oxopropyl)hex-5-enyl]-5-fluoropyridine-3-carbonitrile (PubChem CID 162052984) has the molecular formula C119H105Cl5F5N23O9S3 and a molecular weight of 2369.76 g/mol. Its IUPAC name is 3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-cyano-3-fluoro-2-pyridinyl]methyl]-4-methyl-4-(1-methylpyrazol-3-yl)pentanoic acid;3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-cyano-3-fluoro-2-pyridinyl]methyl]-4-methyl-4-(1,3-thiazol-2-yl)pentanoic acid;bis(3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-cyano-3-fluoro-2-pyridinyl]methyl]-4-methyl-4-thiophen-2-ylpentanoic acid);2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[3,3-dimethyl-2-(2-oxopropyl)hex-5-enyl]-5-fluoropyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-cyano-3-fluoro-2-pyridinyl]methyl]-4-methyl-4-(1-methylpyrazol-3-yl)pentanoic acid;3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-cyano-3-fluoro-2-pyridinyl]methyl]-4-methyl-4-(1,3-thiazol-2-yl)pentanoic acid;bis(3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-cyano-3-fluoro-2-pyridinyl]methyl]-4-methyl-4-thiophen-2-ylpentanoic acid);2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[3,3-dimethyl-2-(2-oxopropyl)hex-5-enyl]-5-fluoropyridine-3-carbonitrile
• PubChem CID: 162052984
• Molecular Formula: C119H105Cl5F5N23O9S3
• Molecular Weight: 2369.76 g/mol
• Exact Mass: 2365.60
• IUPAC Name: 3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-cyano-3-fluoro-2-pyridinyl]methyl]-4-methyl-4-(1-methylpyrazol-3-yl)pentanoic acid;3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-cyano-3-fluoro-2-pyridinyl]methyl]-4-methyl-4-(1,3-thiazol-2-yl)pentanoic acid;bis(3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-cyano-3-fluoro-2-pyridinyl]methyl]-4-methyl-4-thiophen-2-ylpentanoic acid);2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[3,3-dimethyl-2-(2-oxopropyl)hex-5-enyl]-5-fluoropyridine-3-carbonitrile
• SMILES: C=CCC(C)(C)C(CC(C)=O)Cc1nc(-c2c[nH]c3ncc(Cl)cc23)c(C#N)cc1F.CC(C)(c1cccs1)C(CC(=O)O)Cc1nc(-c2c[nH]c3ncc(Cl)cc23)c(C#N)cc1F.CC(C)(c1cccs1)C(CC(=O)O)Cc1nc(-c2c[nH]c3ncc(Cl)cc23)c(C#N)cc1F.CC(C)(c1nccs1)C(CC(=O)O)Cc1nc(-c2c[nH]c3ncc(Cl)cc23)c(C#N)cc1F.Cn1ccc(C(C)(C)C(CC(=O)O)Cc2nc(-c3c[nH]c4ncc(Cl)cc34)c(C#N)cc2F)n1
• InChI: InChI=1S/C24H22ClFN6O2.2C24H20ClFN4O2S.C24H24ClFN4O.C23H19ClFN5O2S/c1-24(2,20-4-5-32(3)31-20)14(8-21(33)34)7-19-18(26)6-13(10-27)22(30-19)17-12-29-23-16(17)9-15(25)11-28-23;2*1-24(2,20-4-3-5-33-20)14(8-21(31)32)7-19-18(26)6-13(10-27)22(30-19)17-12-29-23-16(17)9-15(25)11-28-23;1-5-6-24(3,4)16(7-14(2)31)9-21-20(26)8-15(11-27)22(30-21)19-13-29-23-18(19)10-17(25)12-28-23;1-23(2,22-27-3-4-33-22)13(7-19(31)32)6-18-17(25)5-12(9-26)20(30-18)16-11-29-21-15(16)8-14(24)10-28-21/h4-6,9,11-12,14H,7-8H2,1-3H3,(H,28,29)(H,33,34);2*3-6,9,11-12,14H,7-8H2,1-2H3,(H,28,29)(H,31,32);5,8,10,12-13,16H,1,6-7,9H2,2-4H3,(H,28,29);3-5,8,10-11,13H,6-7H2,1-2H3,(H,28,29)(H,31,32)
• InChIKey: YYUILLWSKHEUPU-UHFFFAOYSA-N
• XLogP: 27.94
• TPSA: 523.78 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 26
• Rotatable Bonds: 36
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2369.76
LogP ≤ 5	27.94
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-cyano-3-fluoro-2-pyridinyl]methyl]-4-methyl-4-(1-methylpyrazol-3-yl)pentanoic acid;3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-cyano-3-fluoro-2-pyridinyl]methyl]-4-methyl-4-(1,3-thiazol-2-yl)pentanoic acid;bis(3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-cyano-3-fluoro-2-pyridinyl]methyl]-4-methyl-4-thiophen-2-ylpentanoic acid);2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[3,3-dimethyl-2-(2-oxopropyl)hex-5-enyl]-5-fluoropyridine-3-carbonitrile?

The IUPAC name of 3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-cyano-3-fluoro-2-pyridinyl]methyl]-4-methyl-4-(1-methylpyrazol-3-yl)pentanoic acid;3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-cyano-3-fluoro-2-pyridinyl]methyl]-4-methyl-4-(1,3-thiazol-2-yl)pentanoic acid;bis(3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-cyano-3-fluoro-2-pyridinyl]methyl]-4-methyl-4-thiophen-2-ylpentanoic acid);2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[3,3-dimethyl-2-(2-oxopropyl)hex-5-enyl]-5-fluoropyridine-3-carbonitrile (CID 162052984) is 3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-cyano-3-fluoro-2-pyridinyl]methyl]-4-methyl-4-(1-methylpyrazol-3-yl)pentanoic acid;3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-cyano-3-fluoro-2-pyridinyl]methyl]-4-methyl-4-(1,3-thiazol-2-yl)pentanoic acid;bis(3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-cyano-3-fluoro-2-pyridinyl]methyl]-4-methyl-4-thiophen-2-ylpentanoic acid);2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[3,3-dimethyl-2-(2-oxopropyl)hex-5-enyl]-5-fluoropyridine-3-carbonitrile.

What is the SMILES notation for 3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-cyano-3-fluoro-2-pyridinyl]methyl]-4-methyl-4-(1-methylpyrazol-3-yl)pentanoic acid;3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-cyano-3-fluoro-2-pyridinyl]methyl]-4-methyl-4-(1,3-thiazol-2-yl)pentanoic acid;bis(3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-cyano-3-fluoro-2-pyridinyl]methyl]-4-methyl-4-thiophen-2-ylpentanoic acid);2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[3,3-dimethyl-2-(2-oxopropyl)hex-5-enyl]-5-fluoropyridine-3-carbonitrile?

The canonical SMILES for 3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-cyano-3-fluoro-2-pyridinyl]methyl]-4-methyl-4-(1-methylpyrazol-3-yl)pentanoic acid;3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-cyano-3-fluoro-2-pyridinyl]methyl]-4-methyl-4-(1,3-thiazol-2-yl)pentanoic acid;bis(3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-cyano-3-fluoro-2-pyridinyl]methyl]-4-methyl-4-thiophen-2-ylpentanoic acid);2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[3,3-dimethyl-2-(2-oxopropyl)hex-5-enyl]-5-fluoropyridine-3-carbonitrile is C=CCC(C)(C)C(CC(C)=O)Cc1nc(-c2c[nH]c3ncc(Cl)cc23)c(C#N)cc1F.CC(C)(c1cccs1)C(CC(=O)O)Cc1nc(-c2c[nH]c3ncc(Cl)cc23)c(C#N)cc1F.CC(C)(c1cccs1)C(CC(=O)O)Cc1nc(-c2c[nH]c3ncc(Cl)cc23)c(C#N)cc1F.CC(C)(c1nccs1)C(CC(=O)O)Cc1nc(-c2c[nH]c3ncc(Cl)cc23)c(C#N)cc1F.Cn1ccc(C(C)(C)C(CC(=O)O)Cc2nc(-c3c[nH]c4ncc(Cl)cc34)c(C#N)cc2F)n1.

What is the InChIKey of 3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-cyano-3-fluoro-2-pyridinyl]methyl]-4-methyl-4-(1-methylpyrazol-3-yl)pentanoic acid;3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-cyano-3-fluoro-2-pyridinyl]methyl]-4-methyl-4-(1,3-thiazol-2-yl)pentanoic acid;bis(3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-cyano-3-fluoro-2-pyridinyl]methyl]-4-methyl-4-thiophen-2-ylpentanoic acid);2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[3,3-dimethyl-2-(2-oxopropyl)hex-5-enyl]-5-fluoropyridine-3-carbonitrile?

The InChIKey is YYUILLWSKHEUPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClFN6O2.2C24H20ClFN4O2S.C24H24ClFN4O.C23H19ClFN5O2S/c1-24(2,20-4-5-32(3)31-20)14(8-21(33)34)7-19-18(26)6-13(10-27)22(30-19)17-12-29-23-16(17)9-15(25)11-28-23;2*1-24(2,20-4-3-5-33-20)14(8-21(31)32)7-19-18(26)6-13(10-27)22(30-19)17-12-29-23-16(17)9-15(25)11-28-23;1-5-6-24(3,4)16(7-14(2)31)9-21-20(26)8-15(11-27)22(30-21)19-13-29-23-18(19)10-17(25)12-28-23;1-23(2,22-27-3-4-33-22)13(7-19(31)32)6-18-17(25)5-12(9-26)20(30-18)16-11-29-21-15(16)8-14(24)10-28-21/h4-6,9,11-12,14H,7-8H2,1-3H3,(H,28,29)(H,33,34);2*3-6,9,11-12,14H,7-8H2,1-2H3,(H,28,29)(H,31,32);5,8,10,12-13,16H,1,6-7,9H2,2-4H3,(H,28,29);3-5,8,10-11,13H,6-7H2,1-2H3,(H,28,29)(H,31,32).

What are the key properties of 3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-cyano-3-fluoro-2-pyridinyl]methyl]-4-methyl-4-(1-methylpyrazol-3-yl)pentanoic acid;3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-cyano-3-fluoro-2-pyridinyl]methyl]-4-methyl-4-(1,3-thiazol-2-yl)pentanoic acid;bis(3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-cyano-3-fluoro-2-pyridinyl]methyl]-4-methyl-4-thiophen-2-ylpentanoic acid);2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[3,3-dimethyl-2-(2-oxopropyl)hex-5-enyl]-5-fluoropyridine-3-carbonitrile?

3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-cyano-3-fluoro-2-pyridinyl]methyl]-4-methyl-4-(1-methylpyrazol-3-yl)pentanoic acid;3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-cyano-3-fluoro-2-pyridinyl]methyl]-4-methyl-4-(1,3-thiazol-2-yl)pentanoic acid;bis(3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-cyano-3-fluoro-2-pyridinyl]methyl]-4-methyl-4-thiophen-2-ylpentanoic acid);2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[3,3-dimethyl-2-(2-oxopropyl)hex-5-enyl]-5-fluoropyridine-3-carbonitrile has a molecular weight of 2369.76 g/mol, XLogP of 27.94, 36 rotatable bonds, 9 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-cyano-3-fluoro-2-pyridinyl]methyl]-4-methyl-4-(1-methylpyrazol-3-yl)pentanoic acid;3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-cyano-3-fluoro-2-pyridinyl]methyl]-4-methyl-4-(1,3-thiazol-2-yl)pentanoic acid;bis(3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-cyano-3-fluoro-2-pyridinyl]methyl]-4-methyl-4-thiophen-2-ylpentanoic acid);2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[3,3-dimethyl-2-(2-oxopropyl)hex-5-enyl]-5-fluoropyridine-3-carbonitrile is sourced from PubChem (CID 162052984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).