(3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[5-(trifluoromethyl)-2-pyridinyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylic acid

C32H29F3N6O4 — CID 118623301

About (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[5-(trifluoromethyl)-2-pyridinyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylic acid

(3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[5-(trifluoromethyl)-2-pyridinyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylic acid (PubChem CID 118623301) has the molecular formula C32H29F3N6O4 and a molecular weight of 618.62 g/mol. Its IUPAC name is (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[5-(trifluoromethyl)-2-pyridinyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[5-(trifluoromethyl)-2-pyridinyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylic acid
• PubChem CID: 118623301
• Molecular Formula: C32H29F3N6O4
• Molecular Weight: 618.62 g/mol
• Exact Mass: 618.22
• IUPAC Name: (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[5-(trifluoromethyl)-2-pyridinyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylic acid
• SMILES: COc1ccc(Cn2nc(N[C@@H]3CCCN(C(=O)O)C3)c3c(Oc4ccc(-c5ccc(C(F)(F)F)cn5)cc4)ccnc32)cc1
• InChI: InChI=1S/C32H29F3N6O4/c1-44-24-9-4-20(5-10-24)18-41-30-28(29(39-41)38-23-3-2-16-40(19-23)31(42)43)27(14-15-36-30)45-25-11-6-21(7-12-25)26-13-8-22(17-37-26)32(33,34)35/h4-15,17,23H,2-3,16,18-19H2,1H3,(H,38,39)(H,42,43)/t23-/m1/s1
• InChIKey: ZEJFXMJRCVAPSY-HSZRJFAPSA-N
• XLogP: 6.92
• TPSA: 114.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.62
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[5-(trifluoromethyl)-2-pyridinyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylic acid?

The IUPAC name of (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[5-(trifluoromethyl)-2-pyridinyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylic acid (CID 118623301) is (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[5-(trifluoromethyl)-2-pyridinyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylic acid.

What is the SMILES notation for (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[5-(trifluoromethyl)-2-pyridinyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylic acid?

The canonical SMILES for (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[5-(trifluoromethyl)-2-pyridinyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylic acid is COc1ccc(Cn2nc(N[C@@H]3CCCN(C(=O)O)C3)c3c(Oc4ccc(-c5ccc(C(F)(F)F)cn5)cc4)ccnc32)cc1.

What is the InChIKey of (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[5-(trifluoromethyl)-2-pyridinyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylic acid?

The InChIKey is ZEJFXMJRCVAPSY-HSZRJFAPSA-N. The full InChI is InChI=1S/C32H29F3N6O4/c1-44-24-9-4-20(5-10-24)18-41-30-28(29(39-41)38-23-3-2-16-40(19-23)31(42)43)27(14-15-36-30)45-25-11-6-21(7-12-25)26-13-8-22(17-37-26)32(33,34)35/h4-15,17,23H,2-3,16,18-19H2,1H3,(H,38,39)(H,42,43)/t23-/m1/s1.

What are the key properties of (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[5-(trifluoromethyl)-2-pyridinyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylic acid?

(3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[5-(trifluoromethyl)-2-pyridinyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylic acid has a molecular weight of 618.62 g/mol, XLogP of 6.92, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[5-(trifluoromethyl)-2-pyridinyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 118623301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).