(3R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;(3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;(3R)-3-[[5-cyano-3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methyl]-4,4-dimethylpentanoic acid;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylhexanoic acid;(3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid

C98H102Cl2F8N20O10 — CID 157162154

About (3R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;(3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;(3R)-3-[[5-cyano-3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methyl]-4,4-dimethylpentanoic acid;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylhexanoic acid;(3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid

(3R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;(3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;(3R)-3-[[5-cyano-3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methyl]-4,4-dimethylpentanoic acid;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylhexanoic acid;(3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid (PubChem CID 157162154) has the molecular formula C98H102Cl2F8N20O10 and a molecular weight of 1942.91 g/mol. Its IUPAC name is (3R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;(3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;(3R)-3-[[5-cyano-3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methyl]-4,4-dimethylpentanoic acid;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylhexanoic acid;(3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid.

Molecular Properties

• Compound Name: (3R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;(3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;(3R)-3-[[5-cyano-3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methyl]-4,4-dimethylpentanoic acid;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylhexanoic acid;(3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid
• PubChem CID: 157162154
• Molecular Formula: C98H102Cl2F8N20O10
• Molecular Weight: 1942.91 g/mol
• Exact Mass: 1940.73
• IUPAC Name: (3R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;(3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;(3R)-3-[[5-cyano-3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methyl]-4,4-dimethylpentanoic acid;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylhexanoic acid;(3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid
• SMILES: CC(C)(C)[C@@H](CC(=O)O)Cc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F.CC(C)(C)[C@@H](CC(=O)O)Cc1nc(-c2c[nH]c3ncc(F)cc23)c(C#N)cc1F.CC(C)(C)[C@H](CC(=O)O)Cc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F.CC(C)(C)[C@H](CC(=O)O)Cc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F.CCC(C)(C)C(CC(=O)O)Cc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F
• InChI: InChI=1S/C21H20F2N4O2.C20H22F2N4O2.2C19H20ClFN4O2.C19H20F2N4O2/c1-21(2,3)12(6-18(28)29)5-17-16(23)4-11(8-24)19(27-17)15-10-26-20-14(15)7-13(22)9-25-20;1-4-20(2,3)11(6-17(27)28)5-16-15(22)10-25-19(26-16)14-9-24-18-13(14)7-12(21)8-23-18;3*1-19(2,3)10(5-16(26)27)4-15-14(21)9-24-18(25-15)13-8-23-17-12(13)6-11(20)7-22-17/h4,7,9-10,12H,5-6H2,1-3H3,(H,25,26)(H,28,29);7-11H,4-6H2,1-3H3,(H,23,24)(H,27,28);3*6-10H,4-5H2,1-3H3,(H,22,23)(H,26,27)/t12-;;3*10-/m1.100/s1
• InChIKey: AMMRRSQNCQEVPL-OXJKJYFMSA-N
• XLogP: 21.78
• TPSA: 469.70 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 20
• Rotatable Bonds: 27
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1942.91
LogP ≤ 5	21.78
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;(3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;(3R)-3-[[5-cyano-3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methyl]-4,4-dimethylpentanoic acid;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylhexanoic acid;(3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid?

The IUPAC name of (3R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;(3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;(3R)-3-[[5-cyano-3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methyl]-4,4-dimethylpentanoic acid;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylhexanoic acid;(3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid (CID 157162154) is (3R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;(3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;(3R)-3-[[5-cyano-3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methyl]-4,4-dimethylpentanoic acid;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylhexanoic acid;(3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid.

What is the SMILES notation for (3R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;(3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;(3R)-3-[[5-cyano-3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methyl]-4,4-dimethylpentanoic acid;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylhexanoic acid;(3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid?

The canonical SMILES for (3R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;(3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;(3R)-3-[[5-cyano-3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methyl]-4,4-dimethylpentanoic acid;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylhexanoic acid;(3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid is CC(C)(C)[C@@H](CC(=O)O)Cc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F.CC(C)(C)[C@@H](CC(=O)O)Cc1nc(-c2c[nH]c3ncc(F)cc23)c(C#N)cc1F.CC(C)(C)[C@H](CC(=O)O)Cc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F.CC(C)(C)[C@H](CC(=O)O)Cc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F.CCC(C)(C)C(CC(=O)O)Cc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F.

What is the InChIKey of (3R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;(3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;(3R)-3-[[5-cyano-3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methyl]-4,4-dimethylpentanoic acid;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylhexanoic acid;(3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid?

The InChIKey is AMMRRSQNCQEVPL-OXJKJYFMSA-N. The full InChI is InChI=1S/C21H20F2N4O2.C20H22F2N4O2.2C19H20ClFN4O2.C19H20F2N4O2/c1-21(2,3)12(6-18(28)29)5-17-16(23)4-11(8-24)19(27-17)15-10-26-20-14(15)7-13(22)9-25-20;1-4-20(2,3)11(6-17(27)28)5-16-15(22)10-25-19(26-16)14-9-24-18-13(14)7-12(21)8-23-18;3*1-19(2,3)10(5-16(26)27)4-15-14(21)9-24-18(25-15)13-8-23-17-12(13)6-11(20)7-22-17/h4,7,9-10,12H,5-6H2,1-3H3,(H,25,26)(H,28,29);7-11H,4-6H2,1-3H3,(H,23,24)(H,27,28);3*6-10H,4-5H2,1-3H3,(H,22,23)(H,26,27)/t12-;;3*10-/m1.100/s1.

What are the key properties of (3R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;(3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;(3R)-3-[[5-cyano-3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methyl]-4,4-dimethylpentanoic acid;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylhexanoic acid;(3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid?

(3R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;(3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;(3R)-3-[[5-cyano-3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methyl]-4,4-dimethylpentanoic acid;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylhexanoic acid;(3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid has a molecular weight of 1942.91 g/mol, XLogP of 21.78, 27 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;(3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;(3R)-3-[[5-cyano-3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methyl]-4,4-dimethylpentanoic acid;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylhexanoic acid;(3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid is sourced from PubChem (CID 157162154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).