(3R)-3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;methyl (3R)-3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-4,4-dimethylpentanoate

C37H40Cl2F2N10O4 — CID 162061124

About (3R)-3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;methyl (3R)-3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-4,4-dimethylpentanoate

(3R)-3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;methyl (3R)-3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-4,4-dimethylpentanoate (PubChem CID 162061124) has the molecular formula C37H40Cl2F2N10O4 and a molecular weight of 797.69 g/mol. Its IUPAC name is (3R)-3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;methyl (3R)-3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-4,4-dimethylpentanoate.

Molecular Properties

• Compound Name: (3R)-3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;methyl (3R)-3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-4,4-dimethylpentanoate
• PubChem CID: 162061124
• Molecular Formula: C37H40Cl2F2N10O4
• Molecular Weight: 797.69 g/mol
• Exact Mass: 796.26
• IUPAC Name: (3R)-3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;methyl (3R)-3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-4,4-dimethylpentanoate
• SMILES: CC(C)(C)[C@@H](CC(=O)O)Cc1nc(-c2[nH]nc3ncc(Cl)cc23)ncc1F.COC(=O)C[C@@H](Cc1nc(-c2[nH]nc3ncc(Cl)cc23)ncc1F)C(C)(C)C
• InChI: InChI=1S/C19H21ClFN5O2.C18H19ClFN5O2/c1-19(2,3)10(6-15(27)28-4)5-14-13(21)9-23-18(24-14)16-12-7-11(20)8-22-17(12)26-25-16;1-18(2,3)9(5-14(26)27)4-13-12(20)8-22-17(23-13)15-11-6-10(19)7-21-16(11)25-24-15/h7-10H,5-6H2,1-4H3,(H,22,25,26);6-9H,4-5H2,1-3H3,(H,26,27)(H,21,24,25)/t10-;9-/m11/s1
• InChIKey: YZVWYHQYYQTSAJ-AYEYZUDDSA-N
• XLogP: 7.86
• TPSA: 198.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	797.69
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;methyl (3R)-3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-4,4-dimethylpentanoate?

The IUPAC name of (3R)-3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;methyl (3R)-3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-4,4-dimethylpentanoate (CID 162061124) is (3R)-3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;methyl (3R)-3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-4,4-dimethylpentanoate.

What is the SMILES notation for (3R)-3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;methyl (3R)-3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-4,4-dimethylpentanoate?

The canonical SMILES for (3R)-3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;methyl (3R)-3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-4,4-dimethylpentanoate is CC(C)(C)[C@@H](CC(=O)O)Cc1nc(-c2[nH]nc3ncc(Cl)cc23)ncc1F.COC(=O)C[C@@H](Cc1nc(-c2[nH]nc3ncc(Cl)cc23)ncc1F)C(C)(C)C.

What is the InChIKey of (3R)-3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;methyl (3R)-3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-4,4-dimethylpentanoate?

The InChIKey is YZVWYHQYYQTSAJ-AYEYZUDDSA-N. The full InChI is InChI=1S/C19H21ClFN5O2.C18H19ClFN5O2/c1-19(2,3)10(6-15(27)28-4)5-14-13(21)9-23-18(24-14)16-12-7-11(20)8-22-17(12)26-25-16;1-18(2,3)9(5-14(26)27)4-13-12(20)8-22-17(23-13)15-11-6-10(19)7-21-16(11)25-24-15/h7-10H,5-6H2,1-4H3,(H,22,25,26);6-9H,4-5H2,1-3H3,(H,26,27)(H,21,24,25)/t10-;9-/m11/s1.

What are the key properties of (3R)-3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;methyl (3R)-3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-4,4-dimethylpentanoate?

(3R)-3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;methyl (3R)-3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-4,4-dimethylpentanoate has a molecular weight of 797.69 g/mol, XLogP of 7.86, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;methyl (3R)-3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-4,4-dimethylpentanoate is sourced from PubChem (CID 162061124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).