(3R)-3-[[4-[3-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid

C28H26F4N6O4 — CID 135205088

About (3R)-3-[[4-[3-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid

(3R)-3-[[4-[3-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid (PubChem CID 135205088) has the molecular formula C28H26F4N6O4 and a molecular weight of 586.55 g/mol. Its IUPAC name is (3R)-3-[[4-[3-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-3-[[4-[3-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid
• PubChem CID: 135205088
• Molecular Formula: C28H26F4N6O4
• Molecular Weight: 586.55 g/mol
• Exact Mass: 586.20
• IUPAC Name: (3R)-3-[[4-[3-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid
• SMILES: COc1ccc(Cn2nc(N[C@@H]3CCN(C(=O)O)C3)c3c(-c4ccc(CNC(=O)C(F)(F)F)c(F)c4)ccnc32)cc1
• InChI: InChI=1S/C28H26F4N6O4/c1-42-20-6-2-16(3-7-20)14-38-25-23(24(36-38)35-19-9-11-37(15-19)27(40)41)21(8-10-33-25)17-4-5-18(22(29)12-17)13-34-26(39)28(30,31)32/h2-8,10,12,19H,9,11,13-15H2,1H3,(H,34,39)(H,35,36)(H,40,41)/t19-/m1/s1
• InChIKey: HAIOJUFBXCGLFQ-LJQANCHMSA-N
• XLogP: 4.64
• TPSA: 121.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.55
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[4-[3-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid?

The IUPAC name of (3R)-3-[[4-[3-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid (CID 135205088) is (3R)-3-[[4-[3-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid.

What is the SMILES notation for (3R)-3-[[4-[3-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid?

The canonical SMILES for (3R)-3-[[4-[3-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid is COc1ccc(Cn2nc(N[C@@H]3CCN(C(=O)O)C3)c3c(-c4ccc(CNC(=O)C(F)(F)F)c(F)c4)ccnc32)cc1.

What is the InChIKey of (3R)-3-[[4-[3-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid?

The InChIKey is HAIOJUFBXCGLFQ-LJQANCHMSA-N. The full InChI is InChI=1S/C28H26F4N6O4/c1-42-20-6-2-16(3-7-20)14-38-25-23(24(36-38)35-19-9-11-37(15-19)27(40)41)21(8-10-33-25)17-4-5-18(22(29)12-17)13-34-26(39)28(30,31)32/h2-8,10,12,19H,9,11,13-15H2,1H3,(H,34,39)(H,35,36)(H,40,41)/t19-/m1/s1.

What are the key properties of (3R)-3-[[4-[3-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid?

(3R)-3-[[4-[3-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid has a molecular weight of 586.55 g/mol, XLogP of 4.64, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[[4-[3-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 135205088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).