3-[[5-cyano-3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methyl]-4,4-dimethylhexanoic acid;(3R)-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-dimethylhexanoic 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]methyl]-4,4-dimethylpentanoic acid
C101H107F11N20O10 — CID 158429167
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC3-[[5-cyano-3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methyl]-4,4-dimethylhexanoic acid;(3R)-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-dimethylhexanoic 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]methyl]-4,4-dimethylpentanoic acid
SMILESCC(C)(C)[C@@H](CC(=O)O)Cc1ccnc(-c2c[nH]c3ncc(F)cc23)n1.CC(C)(C)[C@@H](CC(=O)O)Cc1nc(-c2c[nH]c3ncc(C(F)(F)F)cc23)ncc1F.CCC(C)(C)C(CC(=O)O)Cc1nc(-c2c[nH]c3ncc(F)cc23)c(C#N)cc1F.CCC(C)(C)[C@@H](CC(=O)O)Cc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F.CCC(C)(C)[C@H](CC(=O)O)Cc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F
InChIInChI=1S/C22H22F2N4O2.C20H20F4N4O2.2C20H22F2N4O2.C19H21FN4O2/c1-4-22(2,3)13(7-19(29)30)6-18-17(24)5-12(9-25)20(28-18)16-11-27-21-15(16)8-14(23)10-26-21;1-19(2,3)10(6-16(29)30)5-15-14(21)9-27-18(28-15)13-8-26-17-12(13)4-11(7-25-17)20(22,23)24;2*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;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/h5,8,10-11,13H,4,6-7H2,1-3H3,(H,26,27)(H,29,30);4,7-10H,5-6H2,1-3H3,(H,25,26)(H,29,30);2*7-11H,4-6H2,1-3H3,(H,23,24)(H,27,28);4-5,8-11H,6-7H2,1-3H3,(H,22,23)(H,25,26)/t;10-;3*11-/m.1101/s1
InChIKeyHBLCTBLGXWQHRZ-RHWBCOEESA-N
MW1970.07 g/mol
LogP22.28
Rot. Bonds31
About 3-[[5-cyano-3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methyl]-4,4-dimethylhexanoic acid;(3R)-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-dimethylhexanoic 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]methyl]-4,4-dimethylpentanoic acid
3-[[5-cyano-3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methyl]-4,4-dimethylhexanoic acid;(3R)-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-dimethylhexanoic 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]methyl]-4,4-dimethylpentanoic acid (PubChem CID 158429167) has the molecular formula C101H107F11N20O10 and a molecular weight of 1970.07 g/mol. Its IUPAC name is 3-[[5-cyano-3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methyl]-4,4-dimethylhexanoic acid;(3R)-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-dimethylhexanoic 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]methyl]-4,4-dimethylpentanoic acid.
Molecular Properties
| Compound Name | 3-[[5-cyano-3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methyl]-4,4-dimethylhexanoic acid;(3R)-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-dimethylhexanoic 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]methyl]-4,4-dimethylpentanoic acid |
|---|---|
| PubChem CID | 158429167 |
| Molecular Formula | C101H107F11N20O10 |
| Molecular Weight | 1970.07 g/mol |
| Exact Mass | 1968.83 |
| IUPAC Name | 3-[[5-cyano-3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methyl]-4,4-dimethylhexanoic acid;(3R)-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-dimethylhexanoic 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]methyl]-4,4-dimethylpentanoic acid |
| SMILES | CC(C)(C)[C@@H](CC(=O)O)Cc1ccnc(-c2c[nH]c3ncc(F)cc23)n1.CC(C)(C)[C@@H](CC(=O)O)Cc1nc(-c2c[nH]c3ncc(C(F)(F)F)cc23)ncc1F.CCC(C)(C)C(CC(=O)O)Cc1nc(-c2c[nH]c3ncc(F)cc23)c(C#N)cc1F.CCC(C)(C)[C@@H](CC(=O)O)Cc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F.CCC(C)(C)[C@H](CC(=O)O)Cc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F |
| InChI | InChI=1S/C22H22F2N4O2.C20H20F4N4O2.2C20H22F2N4O2.C19H21FN4O2/c1-4-22(2,3)13(7-19(29)30)6-18-17(24)5-12(9-25)20(28-18)16-11-27-21-15(16)8-14(23)10-26-21;1-19(2,3)10(6-16(29)30)5-15-14(21)9-27-18(28-15)13-8-26-17-12(13)4-11(7-25-17)20(22,23)24;2*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;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/h5,8,10-11,13H,4,6-7H2,1-3H3,(H,26,27)(H,29,30);4,7-10H,5-6H2,1-3H3,(H,25,26)(H,29,30);2*7-11H,4-6H2,1-3H3,(H,23,24)(H,27,28);4-5,8-11H,6-7H2,1-3H3,(H,22,23)(H,25,26)/t;10-;3*11-/m.1101/s1 |
| InChIKey | HBLCTBLGXWQHRZ-RHWBCOEESA-N |
| XLogP | 22.28 |
| TPSA | 469.70 Ų |
| H-Bond Donors | 10 |
| H-Bond Acceptors | 20 |
| Rotatable Bonds | 31 |
| Heavy Atoms | 142 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1970.07 |
| LogP ≤ 5 | 22.28 |
| H-Bond Donors ≤ 5 | 10 |
| H-Bond Acceptors ≤ 10 | 20 |
Frequently Asked Questions
What is the IUPAC name of 3-[[5-cyano-3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methyl]-4,4-dimethylhexanoic acid;(3R)-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-dimethylhexanoic 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]methyl]-4,4-dimethylpentanoic acid?
The IUPAC name of 3-[[5-cyano-3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methyl]-4,4-dimethylhexanoic acid;(3R)-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-dimethylhexanoic 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]methyl]-4,4-dimethylpentanoic acid (CID 158429167) is 3-[[5-cyano-3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methyl]-4,4-dimethylhexanoic acid;(3R)-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-dimethylhexanoic 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]methyl]-4,4-dimethylpentanoic acid.
What is the SMILES notation for 3-[[5-cyano-3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methyl]-4,4-dimethylhexanoic acid;(3R)-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-dimethylhexanoic 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]methyl]-4,4-dimethylpentanoic acid?
The canonical SMILES for 3-[[5-cyano-3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methyl]-4,4-dimethylhexanoic acid;(3R)-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-dimethylhexanoic 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]methyl]-4,4-dimethylpentanoic acid is CC(C)(C)[C@@H](CC(=O)O)Cc1ccnc(-c2c[nH]c3ncc(F)cc23)n1.CC(C)(C)[C@@H](CC(=O)O)Cc1nc(-c2c[nH]c3ncc(C(F)(F)F)cc23)ncc1F.CCC(C)(C)C(CC(=O)O)Cc1nc(-c2c[nH]c3ncc(F)cc23)c(C#N)cc1F.CCC(C)(C)[C@@H](CC(=O)O)Cc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F.CCC(C)(C)[C@H](CC(=O)O)Cc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F.
What is the InChIKey of 3-[[5-cyano-3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methyl]-4,4-dimethylhexanoic acid;(3R)-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-dimethylhexanoic 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]methyl]-4,4-dimethylpentanoic acid?
The InChIKey is HBLCTBLGXWQHRZ-RHWBCOEESA-N. The full InChI is InChI=1S/C22H22F2N4O2.C20H20F4N4O2.2C20H22F2N4O2.C19H21FN4O2/c1-4-22(2,3)13(7-19(29)30)6-18-17(24)5-12(9-25)20(28-18)16-11-27-21-15(16)8-14(23)10-26-21;1-19(2,3)10(6-16(29)30)5-15-14(21)9-27-18(28-15)13-8-26-17-12(13)4-11(7-25-17)20(22,23)24;2*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;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/h5,8,10-11,13H,4,6-7H2,1-3H3,(H,26,27)(H,29,30);4,7-10H,5-6H2,1-3H3,(H,25,26)(H,29,30);2*7-11H,4-6H2,1-3H3,(H,23,24)(H,27,28);4-5,8-11H,6-7H2,1-3H3,(H,22,23)(H,25,26)/t;10-;3*11-/m.1101/s1.
What are the key properties of 3-[[5-cyano-3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methyl]-4,4-dimethylhexanoic acid;(3R)-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-dimethylhexanoic 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]methyl]-4,4-dimethylpentanoic acid?
3-[[5-cyano-3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methyl]-4,4-dimethylhexanoic acid;(3R)-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-dimethylhexanoic 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]methyl]-4,4-dimethylpentanoic acid has a molecular weight of 1970.07 g/mol, XLogP of 22.28, 31 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-cyano-3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methyl]-4,4-dimethylhexanoic acid;(3R)-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-dimethylhexanoic 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]methyl]-4,4-dimethylpentanoic acid is sourced from PubChem (CID 158429167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158429167 — identifiers, structure, computed properties (public domain)
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