2-tert-butyl-3-[1-[(4-methoxyphenyl)methyl]-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]piperidine-1-carboxylic acid

C37H37F3N6O5 — CID 118623847

About 2-tert-butyl-3-[1-[(4-methoxyphenyl)methyl]-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]piperidine-1-carboxylic acid

2-tert-butyl-3-[1-[(4-methoxyphenyl)methyl]-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]piperidine-1-carboxylic acid (PubChem CID 118623847) has the molecular formula C37H37F3N6O5 and a molecular weight of 702.73 g/mol. Its IUPAC name is 2-tert-butyl-3-[1-[(4-methoxyphenyl)methyl]-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-tert-butyl-3-[1-[(4-methoxyphenyl)methyl]-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]piperidine-1-carboxylic acid
• PubChem CID: 118623847
• Molecular Formula: C37H37F3N6O5
• Molecular Weight: 702.73 g/mol
• Exact Mass: 702.28
• IUPAC Name: 2-tert-butyl-3-[1-[(4-methoxyphenyl)methyl]-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]piperidine-1-carboxylic acid
• SMILES: COc1ccc(Cn2nc(C3CCCN(C(=O)O)C3C(C)(C)C)c3c(Oc4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)ccnc32)cc1
• InChI: InChI=1S/C37H37F3N6O5/c1-36(2,3)32-27(6-5-19-45(32)35(48)49)31-30-28(16-18-42-33(30)46(44-31)21-22-7-11-25(50-4)12-8-22)51-26-13-9-23(10-14-26)34(47)43-29-20-24(15-17-41-29)37(38,39)40/h7-18,20,27,32H,5-6,19,21H2,1-4H3,(H,48,49)(H,41,43,47)
• InChIKey: UZMFVSUWWQNUHV-UHFFFAOYSA-N
• XLogP: 8.22
• TPSA: 131.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.73
LogP ≤ 5	8.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-tert-butyl-3-[1-[(4-methoxyphenyl)methyl]-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]piperidine-1-carboxylic acid (CID 118623847) is 2-tert-butyl-3-[1-[(4-methoxyphenyl)methyl]-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]piperidine-1-carboxylic acid.

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

The canonical SMILES for 2-tert-butyl-3-[1-[(4-methoxyphenyl)methyl]-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]piperidine-1-carboxylic acid is COc1ccc(Cn2nc(C3CCCN(C(=O)O)C3C(C)(C)C)c3c(Oc4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)ccnc32)cc1.

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

The InChIKey is UZMFVSUWWQNUHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37F3N6O5/c1-36(2,3)32-27(6-5-19-45(32)35(48)49)31-30-28(16-18-42-33(30)46(44-31)21-22-7-11-25(50-4)12-8-22)51-26-13-9-23(10-14-26)34(47)43-29-20-24(15-17-41-29)37(38,39)40/h7-18,20,27,32H,5-6,19,21H2,1-4H3,(H,48,49)(H,41,43,47).

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

2-tert-butyl-3-[1-[(4-methoxyphenyl)methyl]-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]piperidine-1-carboxylic acid has a molecular weight of 702.73 g/mol, XLogP of 8.22, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-3-[1-[(4-methoxyphenyl)methyl]-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 118623847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).