(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-2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]amino]-4,4-dimethylpentanoic acid;(3R)-3-[[3,5-difluoro-6-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]amino]-4,4-dimethylpentanoic acid;(3R)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid;(3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid

C111H114Cl2F11N29O12 — CID 160508544

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-2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]amino]-4,4-dimethylpentanoic acid;(3R)-3-[[3,5-difluoro-6-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]amino]-4,4-dimethylpentanoic acid;(3R)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoic 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-2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]amino]-4,4-dimethylpentanoic acid;(3R)-3-[[3,5-difluoro-6-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]amino]-4,4-dimethylpentanoic acid;(3R)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoic 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 160508544) has the molecular formula C111H114Cl2F11N29O12 and a molecular weight of 2326.21 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-2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]amino]-4,4-dimethylpentanoic acid;(3R)-3-[[3,5-difluoro-6-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]amino]-4,4-dimethylpentanoic acid;(3R)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoic 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-2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]amino]-4,4-dimethylpentanoic acid;(3R)-3-[[3,5-difluoro-6-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]amino]-4,4-dimethylpentanoic acid;(3R)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoic 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: 160508544
• Molecular Formula: C111H114Cl2F11N29O12
• Molecular Weight: 2326.21 g/mol
• Exact Mass: 2323.84
• 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-2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]amino]-4,4-dimethylpentanoic acid;(3R)-3-[[3,5-difluoro-6-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]amino]-4,4-dimethylpentanoic acid;(3R)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoic 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)Nc1nc(-c2[nH]nc3ncc(F)cc23)c(C#N)cc1F.CC(C)(C)[C@@H](CC(=O)O)Nc1nc(-c2[nH]nc3ncc(F)cc23)c(F)cc1F.CC(C)(C)[C@@H](CC(=O)O)Nc1nc(-c2[nH]nc3ncc(F)cc23)ncc1F.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
• InChI: InChI=1S/2C19H20ClFN4O2.C19H18F2N6O2.C19H20F2N4O2.C18H18F3N5O2.C17H18F2N6O2/c2*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;1-19(2,3)13(6-14(28)29)24-18-12(21)4-9(7-22)15(25-18)16-11-5-10(20)8-23-17(11)27-26-16;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;1-18(2,3)12(6-13(27)28)23-17-11(21)5-10(20)15(24-17)14-9-4-8(19)7-22-16(9)26-25-14;1-17(2,3)11(5-12(26)27)22-15-10(19)7-21-16(23-15)13-9-4-8(18)6-20-14(9)25-24-13/h2*6-10H,4-5H2,1-3H3,(H,22,23)(H,26,27);4-5,8,13H,6H2,1-3H3,(H,24,25)(H,28,29)(H,23,26,27);6-10H,4-5H2,1-3H3,(H,22,23)(H,26,27);4-5,7,12H,6H2,1-3H3,(H,23,24)(H,27,28)(H,22,25,26);4,6-7,11H,5H2,1-3H3,(H,26,27)(H,20,24,25)(H,21,22,23)/t2*10-;13-;10-;12-;11-/m101011/s1
• InChIKey: QSSUQBXIDLZQNF-VCKRJUQTSA-N
• XLogP: 23.17
• TPSA: 623.33 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 29
• Rotatable Bonds: 30
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2326.21
LogP ≤ 5	23.17
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	29

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-2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]amino]-4,4-dimethylpentanoic acid;(3R)-3-[[3,5-difluoro-6-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]amino]-4,4-dimethylpentanoic acid;(3R)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoic 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-2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]amino]-4,4-dimethylpentanoic acid;(3R)-3-[[3,5-difluoro-6-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]amino]-4,4-dimethylpentanoic acid;(3R)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoic 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 160508544) 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-2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]amino]-4,4-dimethylpentanoic acid;(3R)-3-[[3,5-difluoro-6-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]amino]-4,4-dimethylpentanoic acid;(3R)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoic 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-2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]amino]-4,4-dimethylpentanoic acid;(3R)-3-[[3,5-difluoro-6-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]amino]-4,4-dimethylpentanoic acid;(3R)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoic 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-2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]amino]-4,4-dimethylpentanoic acid;(3R)-3-[[3,5-difluoro-6-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]amino]-4,4-dimethylpentanoic acid;(3R)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoic 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)Nc1nc(-c2[nH]nc3ncc(F)cc23)c(C#N)cc1F.CC(C)(C)[C@@H](CC(=O)O)Nc1nc(-c2[nH]nc3ncc(F)cc23)c(F)cc1F.CC(C)(C)[C@@H](CC(=O)O)Nc1nc(-c2[nH]nc3ncc(F)cc23)ncc1F.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.

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-2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]amino]-4,4-dimethylpentanoic acid;(3R)-3-[[3,5-difluoro-6-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]amino]-4,4-dimethylpentanoic acid;(3R)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoic 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 QSSUQBXIDLZQNF-VCKRJUQTSA-N. The full InChI is InChI=1S/2C19H20ClFN4O2.C19H18F2N6O2.C19H20F2N4O2.C18H18F3N5O2.C17H18F2N6O2/c2*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;1-19(2,3)13(6-14(28)29)24-18-12(21)4-9(7-22)15(25-18)16-11-5-10(20)8-23-17(11)27-26-16;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;1-18(2,3)12(6-13(27)28)23-17-11(21)5-10(20)15(24-17)14-9-4-8(19)7-22-16(9)26-25-14;1-17(2,3)11(5-12(26)27)22-15-10(19)7-21-16(23-15)13-9-4-8(18)6-20-14(9)25-24-13/h2*6-10H,4-5H2,1-3H3,(H,22,23)(H,26,27);4-5,8,13H,6H2,1-3H3,(H,24,25)(H,28,29)(H,23,26,27);6-10H,4-5H2,1-3H3,(H,22,23)(H,26,27);4-5,7,12H,6H2,1-3H3,(H,23,24)(H,27,28)(H,22,25,26);4,6-7,11H,5H2,1-3H3,(H,26,27)(H,20,24,25)(H,21,22,23)/t2*10-;13-;10-;12-;11-/m101011/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-2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]amino]-4,4-dimethylpentanoic acid;(3R)-3-[[3,5-difluoro-6-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]amino]-4,4-dimethylpentanoic acid;(3R)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoic 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-2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]amino]-4,4-dimethylpentanoic acid;(3R)-3-[[3,5-difluoro-6-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]amino]-4,4-dimethylpentanoic acid;(3R)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoic 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 2326.21 g/mol, XLogP of 23.17, 30 rotatable bonds, 15 hydrogen bond donors, and 29 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-2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]amino]-4,4-dimethylpentanoic acid;(3R)-3-[[3,5-difluoro-6-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]amino]-4,4-dimethylpentanoic acid;(3R)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoic 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 160508544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).