5-fluoro-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-pyridinyl]methyl]-4,4-dimethylpentanoic acid;(3R)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;(3R)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;(3R)-3-[[5-fluoro-2-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid

C76H80F9N17O8 — CID 158188321

About 5-fluoro-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-pyridinyl]methyl]-4,4-dimethylpentanoic acid;(3R)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;(3R)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;(3R)-3-[[5-fluoro-2-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid

5-fluoro-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-pyridinyl]methyl]-4,4-dimethylpentanoic acid;(3R)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;(3R)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;(3R)-3-[[5-fluoro-2-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid (PubChem CID 158188321) has the molecular formula C76H80F9N17O8 and a molecular weight of 1530.57 g/mol. Its IUPAC name is 5-fluoro-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-pyridinyl]methyl]-4,4-dimethylpentanoic acid;(3R)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;(3R)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;(3R)-3-[[5-fluoro-2-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid.

Molecular Properties

• Compound Name: 5-fluoro-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-pyridinyl]methyl]-4,4-dimethylpentanoic acid;(3R)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;(3R)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;(3R)-3-[[5-fluoro-2-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid
• PubChem CID: 158188321
• Molecular Formula: C76H80F9N17O8
• Molecular Weight: 1530.57 g/mol
• Exact Mass: 1529.62
• IUPAC Name: 5-fluoro-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-pyridinyl]methyl]-4,4-dimethylpentanoic acid;(3R)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;(3R)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;(3R)-3-[[5-fluoro-2-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid
• SMILES: CC(C)(C)[C@@H](CC(=O)O)Cc1ccnc(-c2[nH]nc3ncc(F)cc23)n1.CC(C)(C)[C@@H](CC(=O)O)Cc1ccnc(-c2c[nH]c3ncc(F)cc23)n1.CC(C)(C)[C@@H](CC(=O)O)Nc1nc(-c2c[nH]c3ncc(C(F)(F)F)cc23)ncc1F.CC(C)(CF)C(CC(=O)O)Cc1cc(-c2c[nH]c3ncc(F)cc23)ncc1F
• InChI: InChI=1S/C20H20F3N3O2.C19H19F4N5O2.C19H21FN4O2.C18H20FN5O2/c1-20(2,10-21)12(5-18(27)28)3-11-4-17(24-9-16(11)23)15-8-26-19-14(15)6-13(22)7-25-19;1-18(2,3)13(5-14(29)30)27-17-12(20)8-26-16(28-17)11-7-25-15-10(11)4-9(6-24-15)19(21,22)23;1-19(2,3)11(7-16(25)26)6-13-4-5-21-18(24-13)15-10-23-17-14(15)8-12(20)9-22-17;1-18(2,3)10(7-14(25)26)6-12-4-5-20-17(22-12)15-13-8-11(19)9-21-16(13)24-23-15/h4,6-9,12H,3,5,10H2,1-2H3,(H,25,26)(H,27,28);4,6-8,13H,5H2,1-3H3,(H,24,25)(H,29,30)(H,26,27,28);4-5,8-11H,6-7H2,1-3H3,(H,22,23)(H,25,26);4-5,8-10H,6-7H2,1-3H3,(H,25,26)(H,21,23,24)/t;13-;11-;10-/m.111/s1
• InChIKey: FZKQFMOWSNVVOE-NTTOEHFBSA-N
• XLogP: 16.08
• TPSA: 379.07 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 17
• Rotatable Bonds: 22
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1530.57
LogP ≤ 5	16.08
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-pyridinyl]methyl]-4,4-dimethylpentanoic acid;(3R)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;(3R)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;(3R)-3-[[5-fluoro-2-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid?

The IUPAC name of 5-fluoro-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-pyridinyl]methyl]-4,4-dimethylpentanoic acid;(3R)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;(3R)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;(3R)-3-[[5-fluoro-2-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid (CID 158188321) is 5-fluoro-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-pyridinyl]methyl]-4,4-dimethylpentanoic acid;(3R)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;(3R)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;(3R)-3-[[5-fluoro-2-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid.

What is the SMILES notation for 5-fluoro-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-pyridinyl]methyl]-4,4-dimethylpentanoic acid;(3R)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;(3R)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;(3R)-3-[[5-fluoro-2-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid?

The canonical SMILES for 5-fluoro-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-pyridinyl]methyl]-4,4-dimethylpentanoic acid;(3R)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;(3R)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;(3R)-3-[[5-fluoro-2-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid is CC(C)(C)[C@@H](CC(=O)O)Cc1ccnc(-c2[nH]nc3ncc(F)cc23)n1.CC(C)(C)[C@@H](CC(=O)O)Cc1ccnc(-c2c[nH]c3ncc(F)cc23)n1.CC(C)(C)[C@@H](CC(=O)O)Nc1nc(-c2c[nH]c3ncc(C(F)(F)F)cc23)ncc1F.CC(C)(CF)C(CC(=O)O)Cc1cc(-c2c[nH]c3ncc(F)cc23)ncc1F.

What is the InChIKey of 5-fluoro-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-pyridinyl]methyl]-4,4-dimethylpentanoic acid;(3R)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;(3R)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;(3R)-3-[[5-fluoro-2-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid?

The InChIKey is FZKQFMOWSNVVOE-NTTOEHFBSA-N. The full InChI is InChI=1S/C20H20F3N3O2.C19H19F4N5O2.C19H21FN4O2.C18H20FN5O2/c1-20(2,10-21)12(5-18(27)28)3-11-4-17(24-9-16(11)23)15-8-26-19-14(15)6-13(22)7-25-19;1-18(2,3)13(5-14(29)30)27-17-12(20)8-26-16(28-17)11-7-25-15-10(11)4-9(6-24-15)19(21,22)23;1-19(2,3)11(7-16(25)26)6-13-4-5-21-18(24-13)15-10-23-17-14(15)8-12(20)9-22-17;1-18(2,3)10(7-14(25)26)6-12-4-5-20-17(22-12)15-13-8-11(19)9-21-16(13)24-23-15/h4,6-9,12H,3,5,10H2,1-2H3,(H,25,26)(H,27,28);4,6-8,13H,5H2,1-3H3,(H,24,25)(H,29,30)(H,26,27,28);4-5,8-11H,6-7H2,1-3H3,(H,22,23)(H,25,26);4-5,8-10H,6-7H2,1-3H3,(H,25,26)(H,21,23,24)/t;13-;11-;10-/m.111/s1.

What are the key properties of 5-fluoro-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-pyridinyl]methyl]-4,4-dimethylpentanoic acid;(3R)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;(3R)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;(3R)-3-[[5-fluoro-2-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid?

5-fluoro-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-pyridinyl]methyl]-4,4-dimethylpentanoic acid;(3R)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;(3R)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;(3R)-3-[[5-fluoro-2-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid has a molecular weight of 1530.57 g/mol, XLogP of 16.08, 22 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-pyridinyl]methyl]-4,4-dimethylpentanoic acid;(3R)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;(3R)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;(3R)-3-[[5-fluoro-2-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid is sourced from PubChem (CID 158188321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).