2-[[2-[1-(oxan-4-yl)-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid

C39H42F3N7O5 — CID 170415095

About 2-[[2-[1-(oxan-4-yl)-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid

2-[[2-[1-(oxan-4-yl)-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid (PubChem CID 170415095) has the molecular formula C39H42F3N7O5 and a molecular weight of 745.80 g/mol. Its IUPAC name is 2-[[2-[1-(oxan-4-yl)-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[2-[1-(oxan-4-yl)-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid
• PubChem CID: 170415095
• Molecular Formula: C39H42F3N7O5
• Molecular Weight: 745.80 g/mol
• Exact Mass: 745.32
• IUPAC Name: 2-[[2-[1-(oxan-4-yl)-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid
• SMILES: O=C(NC1(C(=O)O)C2CC3CC(C2)CC1C3)c1cnc(-c2cn(C3CCOCC3)c3cc(OC4CCN(c5ncccn5)CC4)ccc23)nc1C(F)(F)F
• InChI: InChI=1S/C39H42F3N7O5/c40-39(41,42)33-30(35(50)47-38(36(51)52)24-15-22-14-23(17-24)18-25(38)16-22)20-45-34(46-33)31-21-49(26-6-12-53-13-7-26)32-19-28(2-3-29(31)32)54-27-4-10-48(11-5-27)37-43-8-1-9-44-37/h1-3,8-9,19-27H,4-7,10-18H2,(H,47,50)(H,51,52)
• InChIKey: QEJRXLHIUUBLPJ-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 144.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.80
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[1-(oxan-4-yl)-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid?

The IUPAC name of 2-[[2-[1-(oxan-4-yl)-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid (CID 170415095) is 2-[[2-[1-(oxan-4-yl)-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid.

What is the SMILES notation for 2-[[2-[1-(oxan-4-yl)-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid?

The canonical SMILES for 2-[[2-[1-(oxan-4-yl)-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid is O=C(NC1(C(=O)O)C2CC3CC(C2)CC1C3)c1cnc(-c2cn(C3CCOCC3)c3cc(OC4CCN(c5ncccn5)CC4)ccc23)nc1C(F)(F)F.

What is the InChIKey of 2-[[2-[1-(oxan-4-yl)-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid?

The InChIKey is QEJRXLHIUUBLPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42F3N7O5/c40-39(41,42)33-30(35(50)47-38(36(51)52)24-15-22-14-23(17-24)18-25(38)16-22)20-45-34(46-33)31-21-49(26-6-12-53-13-7-26)32-19-28(2-3-29(31)32)54-27-4-10-48(11-5-27)37-43-8-1-9-44-37/h1-3,8-9,19-27H,4-7,10-18H2,(H,47,50)(H,51,52).

What are the key properties of 2-[[2-[1-(oxan-4-yl)-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid?

2-[[2-[1-(oxan-4-yl)-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid has a molecular weight of 745.80 g/mol, XLogP of 6.32, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[1-(oxan-4-yl)-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid is sourced from PubChem (CID 170415095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).