2-[[2-[5-[2-(oxan-4-yl)ethoxy]-2,3-dihydroindol-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid

C32H37F3N4O5 — CID 166177975

About 2-[[2-[5-[2-(oxan-4-yl)ethoxy]-2,3-dihydroindol-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid

2-[[2-[5-[2-(oxan-4-yl)ethoxy]-2,3-dihydroindol-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid (PubChem CID 166177975) has the molecular formula C32H37F3N4O5 and a molecular weight of 614.67 g/mol. Its IUPAC name is 2-[[2-[5-[2-(oxan-4-yl)ethoxy]-2,3-dihydroindol-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[2-[5-[2-(oxan-4-yl)ethoxy]-2,3-dihydroindol-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid
• PubChem CID: 166177975
• Molecular Formula: C32H37F3N4O5
• Molecular Weight: 614.67 g/mol
• Exact Mass: 614.27
• IUPAC Name: 2-[[2-[5-[2-(oxan-4-yl)ethoxy]-2,3-dihydroindol-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid
• SMILES: O=C(NC1(C(=O)O)C2CC3CC(C2)CC1C3)c1cnc(N2CCc3cc(OCCC4CCOCC4)ccc32)nc1C(F)(F)F
• InChI: InChI=1S/C32H37F3N4O5/c33-32(34,35)27-25(28(40)38-31(29(41)42)22-12-19-11-20(14-22)15-23(31)13-19)17-36-30(37-27)39-7-3-21-16-24(1-2-26(21)39)44-10-6-18-4-8-43-9-5-18/h1-2,16-20,22-23H,3-15H2,(H,38,40)(H,41,42)
• InChIKey: PLOSMPNOXDLLBM-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 113.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.67
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[5-[2-(oxan-4-yl)ethoxy]-2,3-dihydroindol-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid?

The IUPAC name of 2-[[2-[5-[2-(oxan-4-yl)ethoxy]-2,3-dihydroindol-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid (CID 166177975) is 2-[[2-[5-[2-(oxan-4-yl)ethoxy]-2,3-dihydroindol-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid.

What is the SMILES notation for 2-[[2-[5-[2-(oxan-4-yl)ethoxy]-2,3-dihydroindol-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid?

The canonical SMILES for 2-[[2-[5-[2-(oxan-4-yl)ethoxy]-2,3-dihydroindol-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid is O=C(NC1(C(=O)O)C2CC3CC(C2)CC1C3)c1cnc(N2CCc3cc(OCCC4CCOCC4)ccc32)nc1C(F)(F)F.

What is the InChIKey of 2-[[2-[5-[2-(oxan-4-yl)ethoxy]-2,3-dihydroindol-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid?

The InChIKey is PLOSMPNOXDLLBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F3N4O5/c33-32(34,35)27-25(28(40)38-31(29(41)42)22-12-19-11-20(14-22)15-23(31)13-19)17-36-30(37-27)39-7-3-21-16-24(1-2-26(21)39)44-10-6-18-4-8-43-9-5-18/h1-2,16-20,22-23H,3-15H2,(H,38,40)(H,41,42).

What are the key properties of 2-[[2-[5-[2-(oxan-4-yl)ethoxy]-2,3-dihydroindol-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid?

2-[[2-[5-[2-(oxan-4-yl)ethoxy]-2,3-dihydroindol-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid has a molecular weight of 614.67 g/mol, XLogP of 5.39, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[5-[2-(oxan-4-yl)ethoxy]-2,3-dihydroindol-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid is sourced from PubChem (CID 166177975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).