3-[[5-chloro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid;(3R)-3-[[2-(5-cyano-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;5-fluoro-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4-(fluoromethyl)-4-methylpentanoic acid;5,5,5-trifluoro-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid

C75H73ClF11N19O8 — CID 159613954

About 3-[[5-chloro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid;(3R)-3-[[2-(5-cyano-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;5-fluoro-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4-(fluoromethyl)-4-methylpentanoic acid;5,5,5-trifluoro-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid

3-[[5-chloro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid;(3R)-3-[[2-(5-cyano-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;5-fluoro-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4-(fluoromethyl)-4-methylpentanoic acid;5,5,5-trifluoro-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid (PubChem CID 159613954) has the molecular formula C75H73ClF11N19O8 and a molecular weight of 1612.96 g/mol. Its IUPAC name is 3-[[5-chloro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid;(3R)-3-[[2-(5-cyano-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;5-fluoro-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4-(fluoromethyl)-4-methylpentanoic acid;5,5,5-trifluoro-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: 3-[[5-chloro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid;(3R)-3-[[2-(5-cyano-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;5-fluoro-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4-(fluoromethyl)-4-methylpentanoic acid;5,5,5-trifluoro-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid
• PubChem CID: 159613954
• Molecular Formula: C75H73ClF11N19O8
• Molecular Weight: 1612.96 g/mol
• Exact Mass: 1611.54
• IUPAC Name: 3-[[5-chloro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid;(3R)-3-[[2-(5-cyano-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;5-fluoro-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4-(fluoromethyl)-4-methylpentanoic acid;5,5,5-trifluoro-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(CC(=O)O)Cc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F)C(F)(F)F.CC(C)(C)C(CC(=O)O)Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1Cl.CC(C)(C)[C@@H](CC(=O)O)Cc1nc(-c2c[nH]c3ncc(C#N)cc23)ncc1F.CC(CF)(CF)C(CC(=O)O)Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F
• InChI: InChI=1S/C20H20FN5O2.C19H17F5N4O2.C18H19ClFN5O2.C18H17F4N5O2/c1-20(2,3)12(6-17(27)28)5-16-15(21)10-25-19(26-16)14-9-24-18-13(14)4-11(7-22)8-23-18;1-18(2,19(22,23)24)9(4-15(29)30)3-14-13(21)8-27-17(28-14)12-7-26-16-11(12)5-10(20)6-25-16;1-18(2,3)13(5-14(26)27)24-17-12(19)8-23-16(25-17)11-7-22-15-10(11)4-9(20)6-21-15;1-18(7-19,8-20)13(3-14(28)29)26-17-12(22)6-25-16(27-17)11-5-24-15-10(11)2-9(21)4-23-15/h4,8-10,12H,5-6H2,1-3H3,(H,23,24)(H,27,28);5-9H,3-4H2,1-2H3,(H,25,26)(H,29,30);4,6-8,13H,5H2,1-3H3,(H,21,22)(H,26,27)(H,23,24,25);2,4-6,13H,3,7-8H2,1H3,(H,23,24)(H,28,29)(H,25,26,27)/t12-;;;/m1.../s1
• InChIKey: MNAYEERCCVBIIL-CSIATVMVSA-N
• XLogP: 15.84
• TPSA: 414.89 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 19
• Rotatable Bonds: 24
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1612.96
LogP ≤ 5	15.84
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 3-[[5-chloro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid;(3R)-3-[[2-(5-cyano-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;5-fluoro-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4-(fluoromethyl)-4-methylpentanoic acid;5,5,5-trifluoro-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 3-[[5-chloro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid;(3R)-3-[[2-(5-cyano-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;5-fluoro-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4-(fluoromethyl)-4-methylpentanoic acid;5,5,5-trifluoro-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid (CID 159613954) is 3-[[5-chloro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid;(3R)-3-[[2-(5-cyano-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;5-fluoro-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4-(fluoromethyl)-4-methylpentanoic acid;5,5,5-trifluoro-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 3-[[5-chloro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid;(3R)-3-[[2-(5-cyano-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;5-fluoro-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4-(fluoromethyl)-4-methylpentanoic acid;5,5,5-trifluoro-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 3-[[5-chloro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid;(3R)-3-[[2-(5-cyano-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;5-fluoro-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4-(fluoromethyl)-4-methylpentanoic acid;5,5,5-trifluoro-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(CC(=O)O)Cc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F)C(F)(F)F.CC(C)(C)C(CC(=O)O)Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1Cl.CC(C)(C)[C@@H](CC(=O)O)Cc1nc(-c2c[nH]c3ncc(C#N)cc23)ncc1F.CC(CF)(CF)C(CC(=O)O)Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F.

What is the InChIKey of 3-[[5-chloro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid;(3R)-3-[[2-(5-cyano-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;5-fluoro-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4-(fluoromethyl)-4-methylpentanoic acid;5,5,5-trifluoro-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 MNAYEERCCVBIIL-CSIATVMVSA-N. The full InChI is InChI=1S/C20H20FN5O2.C19H17F5N4O2.C18H19ClFN5O2.C18H17F4N5O2/c1-20(2,3)12(6-17(27)28)5-16-15(21)10-25-19(26-16)14-9-24-18-13(14)4-11(7-22)8-23-18;1-18(2,19(22,23)24)9(4-15(29)30)3-14-13(21)8-27-17(28-14)12-7-26-16-11(12)5-10(20)6-25-16;1-18(2,3)13(5-14(26)27)24-17-12(19)8-23-16(25-17)11-7-22-15-10(11)4-9(20)6-21-15;1-18(7-19,8-20)13(3-14(28)29)26-17-12(22)6-25-16(27-17)11-5-24-15-10(11)2-9(21)4-23-15/h4,8-10,12H,5-6H2,1-3H3,(H,23,24)(H,27,28);5-9H,3-4H2,1-2H3,(H,25,26)(H,29,30);4,6-8,13H,5H2,1-3H3,(H,21,22)(H,26,27)(H,23,24,25);2,4-6,13H,3,7-8H2,1H3,(H,23,24)(H,28,29)(H,25,26,27)/t12-;;;/m1.../s1.

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

3-[[5-chloro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid;(3R)-3-[[2-(5-cyano-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;5-fluoro-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4-(fluoromethyl)-4-methylpentanoic acid;5,5,5-trifluoro-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 1612.96 g/mol, XLogP of 15.84, 24 rotatable bonds, 10 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-chloro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid;(3R)-3-[[2-(5-cyano-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;5-fluoro-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4-(fluoromethyl)-4-methylpentanoic acid;5,5,5-trifluoro-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 159613954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).