6-[[2-[5-(2,2-difluoroethoxy)spiro[2H-indole-3,4'-oxane]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-3-methylbicyclo[3.2.1]octane-6-carboxylic acid

C30H33F5N4O5 — CID 170420362

About 6-[[2-[5-(2,2-difluoroethoxy)spiro[2H-indole-3,4'-oxane]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-3-methylbicyclo[3.2.1]octane-6-carboxylic acid

6-[[2-[5-(2,2-difluoroethoxy)spiro[2H-indole-3,4'-oxane]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-3-methylbicyclo[3.2.1]octane-6-carboxylic acid (PubChem CID 170420362) has the molecular formula C30H33F5N4O5 and a molecular weight of 624.61 g/mol. Its IUPAC name is 6-[[2-[5-(2,2-difluoroethoxy)spiro[2H-indole-3,4'-oxane]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-3-methylbicyclo[3.2.1]octane-6-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[2-[5-(2,2-difluoroethoxy)spiro[2H-indole-3,4'-oxane]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-3-methylbicyclo[3.2.1]octane-6-carboxylic acid
• PubChem CID: 170420362
• Molecular Formula: C30H33F5N4O5
• Molecular Weight: 624.61 g/mol
• Exact Mass: 624.24
• IUPAC Name: 6-[[2-[5-(2,2-difluoroethoxy)spiro[2H-indole-3,4'-oxane]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-3-methylbicyclo[3.2.1]octane-6-carboxylic acid
• SMILES: CC1CC2CC(C1)C(NC(=O)c1cnc(N3CC4(CCOCC4)c4cc(OCC(F)F)ccc43)nc1C(F)(F)F)(C(=O)O)C2
• InChI: InChI=1S/C30H33F5N4O5/c1-16-8-17-10-18(9-16)29(12-17,26(41)42)38-25(40)20-13-36-27(37-24(20)30(33,34)35)39-15-28(4-6-43-7-5-28)21-11-19(2-3-22(21)39)44-14-23(31)32/h2-3,11,13,16-18,23H,4-10,12,14-15H2,1H3,(H,38,40)(H,41,42)
• InChIKey: MNQGXRXXMWKEHZ-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 113.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.61
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[[2-[5-(2,2-difluoroethoxy)spiro[2H-indole-3,4'-oxane]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-3-methylbicyclo[3.2.1]octane-6-carboxylic acid?

The IUPAC name of 6-[[2-[5-(2,2-difluoroethoxy)spiro[2H-indole-3,4'-oxane]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-3-methylbicyclo[3.2.1]octane-6-carboxylic acid (CID 170420362) is 6-[[2-[5-(2,2-difluoroethoxy)spiro[2H-indole-3,4'-oxane]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-3-methylbicyclo[3.2.1]octane-6-carboxylic acid.

What is the SMILES notation for 6-[[2-[5-(2,2-difluoroethoxy)spiro[2H-indole-3,4'-oxane]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-3-methylbicyclo[3.2.1]octane-6-carboxylic acid?

The canonical SMILES for 6-[[2-[5-(2,2-difluoroethoxy)spiro[2H-indole-3,4'-oxane]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-3-methylbicyclo[3.2.1]octane-6-carboxylic acid is CC1CC2CC(C1)C(NC(=O)c1cnc(N3CC4(CCOCC4)c4cc(OCC(F)F)ccc43)nc1C(F)(F)F)(C(=O)O)C2.

What is the InChIKey of 6-[[2-[5-(2,2-difluoroethoxy)spiro[2H-indole-3,4'-oxane]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-3-methylbicyclo[3.2.1]octane-6-carboxylic acid?

The InChIKey is MNQGXRXXMWKEHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F5N4O5/c1-16-8-17-10-18(9-16)29(12-17,26(41)42)38-25(40)20-13-36-27(37-24(20)30(33,34)35)39-15-28(4-6-43-7-5-28)21-11-19(2-3-22(21)39)44-14-23(31)32/h2-3,11,13,16-18,23H,4-10,12,14-15H2,1H3,(H,38,40)(H,41,42).

What are the key properties of 6-[[2-[5-(2,2-difluoroethoxy)spiro[2H-indole-3,4'-oxane]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-3-methylbicyclo[3.2.1]octane-6-carboxylic acid?

6-[[2-[5-(2,2-difluoroethoxy)spiro[2H-indole-3,4'-oxane]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-3-methylbicyclo[3.2.1]octane-6-carboxylic acid has a molecular weight of 624.61 g/mol, XLogP of 5.35, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[2-[5-(2,2-difluoroethoxy)spiro[2H-indole-3,4'-oxane]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-3-methylbicyclo[3.2.1]octane-6-carboxylic acid is sourced from PubChem (CID 170420362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).