2-[[4-(trifluoromethyl)-2-[5-[3-(trifluoromethyl)azetidine-1-carbonyl]spiro[2H-indole-3,4'-oxane]-1-yl]pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid

C34H35F6N5O5 — CID 170415815

About 2-[[4-(trifluoromethyl)-2-[5-[3-(trifluoromethyl)azetidine-1-carbonyl]spiro[2H-indole-3,4'-oxane]-1-yl]pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid

2-[[4-(trifluoromethyl)-2-[5-[3-(trifluoromethyl)azetidine-1-carbonyl]spiro[2H-indole-3,4'-oxane]-1-yl]pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid (PubChem CID 170415815) has the molecular formula C34H35F6N5O5 and a molecular weight of 707.67 g/mol. Its IUPAC name is 2-[[4-(trifluoromethyl)-2-[5-[3-(trifluoromethyl)azetidine-1-carbonyl]spiro[2H-indole-3,4'-oxane]-1-yl]pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-(trifluoromethyl)-2-[5-[3-(trifluoromethyl)azetidine-1-carbonyl]spiro[2H-indole-3,4'-oxane]-1-yl]pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid
• PubChem CID: 170415815
• Molecular Formula: C34H35F6N5O5
• Molecular Weight: 707.67 g/mol
• Exact Mass: 707.25
• IUPAC Name: 2-[[4-(trifluoromethyl)-2-[5-[3-(trifluoromethyl)azetidine-1-carbonyl]spiro[2H-indole-3,4'-oxane]-1-yl]pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid
• SMILES: O=C(NC1(C(=O)O)C2CC3CC(C2)CC1C3)c1cnc(N2CC3(CCOCC3)c3cc(C(=O)N4CC(C(F)(F)F)C4)ccc32)nc1C(F)(F)F
• InChI: InChI=1S/C34H35F6N5O5/c35-33(36,37)22-14-44(15-22)28(47)19-1-2-25-24(12-19)31(3-5-50-6-4-31)16-45(25)30-41-13-23(26(42-30)34(38,39)40)27(46)43-32(29(48)49)20-8-17-7-18(10-20)11-21(32)9-17/h1-2,12-13,17-18,20-22H,3-11,14-16H2,(H,43,46)(H,48,49)
• InChIKey: KDJLVQHADWPQNG-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 124.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.67
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(trifluoromethyl)-2-[5-[3-(trifluoromethyl)azetidine-1-carbonyl]spiro[2H-indole-3,4'-oxane]-1-yl]pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid?

The IUPAC name of 2-[[4-(trifluoromethyl)-2-[5-[3-(trifluoromethyl)azetidine-1-carbonyl]spiro[2H-indole-3,4'-oxane]-1-yl]pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid (CID 170415815) is 2-[[4-(trifluoromethyl)-2-[5-[3-(trifluoromethyl)azetidine-1-carbonyl]spiro[2H-indole-3,4'-oxane]-1-yl]pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid.

What is the SMILES notation for 2-[[4-(trifluoromethyl)-2-[5-[3-(trifluoromethyl)azetidine-1-carbonyl]spiro[2H-indole-3,4'-oxane]-1-yl]pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid?

The canonical SMILES for 2-[[4-(trifluoromethyl)-2-[5-[3-(trifluoromethyl)azetidine-1-carbonyl]spiro[2H-indole-3,4'-oxane]-1-yl]pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid is O=C(NC1(C(=O)O)C2CC3CC(C2)CC1C3)c1cnc(N2CC3(CCOCC3)c3cc(C(=O)N4CC(C(F)(F)F)C4)ccc32)nc1C(F)(F)F.

What is the InChIKey of 2-[[4-(trifluoromethyl)-2-[5-[3-(trifluoromethyl)azetidine-1-carbonyl]spiro[2H-indole-3,4'-oxane]-1-yl]pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid?

The InChIKey is KDJLVQHADWPQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35F6N5O5/c35-33(36,37)22-14-44(15-22)28(47)19-1-2-25-24(12-19)31(3-5-50-6-4-31)16-45(25)30-41-13-23(26(42-30)34(38,39)40)27(46)43-32(29(48)49)20-8-17-7-18(10-20)11-21(32)9-17/h1-2,12-13,17-18,20-22H,3-11,14-16H2,(H,43,46)(H,48,49).

What are the key properties of 2-[[4-(trifluoromethyl)-2-[5-[3-(trifluoromethyl)azetidine-1-carbonyl]spiro[2H-indole-3,4'-oxane]-1-yl]pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid?

2-[[4-(trifluoromethyl)-2-[5-[3-(trifluoromethyl)azetidine-1-carbonyl]spiro[2H-indole-3,4'-oxane]-1-yl]pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid has a molecular weight of 707.67 g/mol, XLogP of 5.34, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(trifluoromethyl)-2-[5-[3-(trifluoromethyl)azetidine-1-carbonyl]spiro[2H-indole-3,4'-oxane]-1-yl]pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid is sourced from PubChem (CID 170415815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).