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

C40H44F3N7O5 — CID 170415235

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

2-[[4-methyl-2-[1-(oxan-4-yl)-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindol-3-yl]-6-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid (PubChem CID 170415235) has the molecular formula C40H44F3N7O5 and a molecular weight of 759.83 g/mol. Its IUPAC name is 2-[[4-methyl-2-[1-(oxan-4-yl)-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindol-3-yl]-6-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-methyl-2-[1-(oxan-4-yl)-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindol-3-yl]-6-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid
• PubChem CID: 170415235
• Molecular Formula: C40H44F3N7O5
• Molecular Weight: 759.83 g/mol
• Exact Mass: 759.34
• IUPAC Name: 2-[[4-methyl-2-[1-(oxan-4-yl)-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindol-3-yl]-6-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid
• SMILES: Cc1nc(-c2cn(C3CCOCC3)c3cc(OC4CCN(c5ncccn5)CC4)ccc23)nc(C(F)(F)F)c1C(=O)NC1(C(=O)O)C2CC3CC(C2)CC1C3
• InChI: InChI=1S/C40H44F3N7O5/c1-22-33(36(51)48-39(37(52)53)25-16-23-15-24(18-25)19-26(39)17-23)34(40(41,42)43)47-35(46-22)31-21-50(27-7-13-54-14-8-27)32-20-29(3-4-30(31)32)55-28-5-11-49(12-6-28)38-44-9-2-10-45-38/h2-4,9-10,20-21,23-28H,5-8,11-19H2,1H3,(H,48,51)(H,52,53)
• InChIKey: QOWXYVNBZUHDPV-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 144.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.83
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-[[4-methyl-2-[1-(oxan-4-yl)-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindol-3-yl]-6-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid (CID 170415235) is 2-[[4-methyl-2-[1-(oxan-4-yl)-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindol-3-yl]-6-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid.

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

The canonical SMILES for 2-[[4-methyl-2-[1-(oxan-4-yl)-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindol-3-yl]-6-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid is Cc1nc(-c2cn(C3CCOCC3)c3cc(OC4CCN(c5ncccn5)CC4)ccc23)nc(C(F)(F)F)c1C(=O)NC1(C(=O)O)C2CC3CC(C2)CC1C3.

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

The InChIKey is QOWXYVNBZUHDPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44F3N7O5/c1-22-33(36(51)48-39(37(52)53)25-16-23-15-24(18-25)19-26(39)17-23)34(40(41,42)43)47-35(46-22)31-21-50(27-7-13-54-14-8-27)32-20-29(3-4-30(31)32)55-28-5-11-49(12-6-28)38-44-9-2-10-45-38/h2-4,9-10,20-21,23-28H,5-8,11-19H2,1H3,(H,48,51)(H,52,53).

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

2-[[4-methyl-2-[1-(oxan-4-yl)-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindol-3-yl]-6-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid has a molecular weight of 759.83 g/mol, XLogP of 6.62, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-methyl-2-[1-(oxan-4-yl)-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindol-3-yl]-6-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid is sourced from PubChem (CID 170415235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).