2-[[6-[1-(oxolan-3-yl)-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindol-3-yl]-2-(trifluoromethyl)pyridine-3-carbonyl]amino]tricyclo[4.3.1.13,8]undecane-2-carboxylic acid

C40H43F3N6O5 — CID 170415442

About 2-[[6-[1-(oxolan-3-yl)-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindol-3-yl]-2-(trifluoromethyl)pyridine-3-carbonyl]amino]tricyclo[4.3.1.13,8]undecane-2-carboxylic acid

2-[[6-[1-(oxolan-3-yl)-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindol-3-yl]-2-(trifluoromethyl)pyridine-3-carbonyl]amino]tricyclo[4.3.1.13,8]undecane-2-carboxylic acid (PubChem CID 170415442) has the molecular formula C40H43F3N6O5 and a molecular weight of 744.82 g/mol. Its IUPAC name is 2-[[6-[1-(oxolan-3-yl)-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindol-3-yl]-2-(trifluoromethyl)pyridine-3-carbonyl]amino]tricyclo[4.3.1.13,8]undecane-2-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[6-[1-(oxolan-3-yl)-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindol-3-yl]-2-(trifluoromethyl)pyridine-3-carbonyl]amino]tricyclo[4.3.1.13,8]undecane-2-carboxylic acid
• PubChem CID: 170415442
• Molecular Formula: C40H43F3N6O5
• Molecular Weight: 744.82 g/mol
• Exact Mass: 744.32
• IUPAC Name: 2-[[6-[1-(oxolan-3-yl)-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindol-3-yl]-2-(trifluoromethyl)pyridine-3-carbonyl]amino]tricyclo[4.3.1.13,8]undecane-2-carboxylic acid
• SMILES: O=C(NC1(C(=O)O)C2CCC3CC(C2)CC1C3)c1ccc(-c2cn(C3CCOC3)c3cc(OC4CCN(c5ncccn5)CC4)ccc23)nc1C(F)(F)F
• InChI: InChI=1S/C40H43F3N6O5/c41-40(42,43)35-31(36(50)47-39(37(51)52)25-3-2-23-16-24(18-25)19-26(39)17-23)6-7-33(46-35)32-21-49(27-10-15-53-22-27)34-20-29(4-5-30(32)34)54-28-8-13-48(14-9-28)38-44-11-1-12-45-38/h1,4-7,11-12,20-21,23-28H,2-3,8-10,13-19,22H2,(H,47,50)(H,51,52)
• InChIKey: MCPBESYBQXOIEO-UHFFFAOYSA-N
• XLogP: 6.92
• TPSA: 131.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.82
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[1-(oxolan-3-yl)-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindol-3-yl]-2-(trifluoromethyl)pyridine-3-carbonyl]amino]tricyclo[4.3.1.13,8]undecane-2-carboxylic acid?

The IUPAC name of 2-[[6-[1-(oxolan-3-yl)-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindol-3-yl]-2-(trifluoromethyl)pyridine-3-carbonyl]amino]tricyclo[4.3.1.13,8]undecane-2-carboxylic acid (CID 170415442) is 2-[[6-[1-(oxolan-3-yl)-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindol-3-yl]-2-(trifluoromethyl)pyridine-3-carbonyl]amino]tricyclo[4.3.1.13,8]undecane-2-carboxylic acid.

What is the SMILES notation for 2-[[6-[1-(oxolan-3-yl)-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindol-3-yl]-2-(trifluoromethyl)pyridine-3-carbonyl]amino]tricyclo[4.3.1.13,8]undecane-2-carboxylic acid?

The canonical SMILES for 2-[[6-[1-(oxolan-3-yl)-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindol-3-yl]-2-(trifluoromethyl)pyridine-3-carbonyl]amino]tricyclo[4.3.1.13,8]undecane-2-carboxylic acid is O=C(NC1(C(=O)O)C2CCC3CC(C2)CC1C3)c1ccc(-c2cn(C3CCOC3)c3cc(OC4CCN(c5ncccn5)CC4)ccc23)nc1C(F)(F)F.

What is the InChIKey of 2-[[6-[1-(oxolan-3-yl)-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindol-3-yl]-2-(trifluoromethyl)pyridine-3-carbonyl]amino]tricyclo[4.3.1.13,8]undecane-2-carboxylic acid?

The InChIKey is MCPBESYBQXOIEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H43F3N6O5/c41-40(42,43)35-31(36(50)47-39(37(51)52)25-3-2-23-16-24(18-25)19-26(39)17-23)6-7-33(46-35)32-21-49(27-10-15-53-22-27)34-20-29(4-5-30(32)34)54-28-8-13-48(14-9-28)38-44-11-1-12-45-38/h1,4-7,11-12,20-21,23-28H,2-3,8-10,13-19,22H2,(H,47,50)(H,51,52).

What are the key properties of 2-[[6-[1-(oxolan-3-yl)-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindol-3-yl]-2-(trifluoromethyl)pyridine-3-carbonyl]amino]tricyclo[4.3.1.13,8]undecane-2-carboxylic acid?

2-[[6-[1-(oxolan-3-yl)-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindol-3-yl]-2-(trifluoromethyl)pyridine-3-carbonyl]amino]tricyclo[4.3.1.13,8]undecane-2-carboxylic acid has a molecular weight of 744.82 g/mol, XLogP of 6.92, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[1-(oxolan-3-yl)-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindol-3-yl]-2-(trifluoromethyl)pyridine-3-carbonyl]amino]tricyclo[4.3.1.13,8]undecane-2-carboxylic acid is sourced from PubChem (CID 170415442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).