2-[[4-(1,1-difluoroethyl)-2-[5-[4-(2,2,2-trifluoroethylamino)cyclohexyl]oxyspiro[2H-indole-3,4'-oxane]-1-yl]pyrimidine-5-carbonyl]amino]-3,7-dimethylbicyclo[3.3.1]nonane-2-carboxylic acid

C39H50F5N5O5 — CID 170421170

About 2-[[4-(1,1-difluoroethyl)-2-[5-[4-(2,2,2-trifluoroethylamino)cyclohexyl]oxyspiro[2H-indole-3,4'-oxane]-1-yl]pyrimidine-5-carbonyl]amino]-3,7-dimethylbicyclo[3.3.1]nonane-2-carboxylic acid

2-[[4-(1,1-difluoroethyl)-2-[5-[4-(2,2,2-trifluoroethylamino)cyclohexyl]oxyspiro[2H-indole-3,4'-oxane]-1-yl]pyrimidine-5-carbonyl]amino]-3,7-dimethylbicyclo[3.3.1]nonane-2-carboxylic acid (PubChem CID 170421170) has the molecular formula C39H50F5N5O5 and a molecular weight of 763.85 g/mol. Its IUPAC name is 2-[[4-(1,1-difluoroethyl)-2-[5-[4-(2,2,2-trifluoroethylamino)cyclohexyl]oxyspiro[2H-indole-3,4'-oxane]-1-yl]pyrimidine-5-carbonyl]amino]-3,7-dimethylbicyclo[3.3.1]nonane-2-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-(1,1-difluoroethyl)-2-[5-[4-(2,2,2-trifluoroethylamino)cyclohexyl]oxyspiro[2H-indole-3,4'-oxane]-1-yl]pyrimidine-5-carbonyl]amino]-3,7-dimethylbicyclo[3.3.1]nonane-2-carboxylic acid
• PubChem CID: 170421170
• Molecular Formula: C39H50F5N5O5
• Molecular Weight: 763.85 g/mol
• Exact Mass: 763.37
• IUPAC Name: 2-[[4-(1,1-difluoroethyl)-2-[5-[4-(2,2,2-trifluoroethylamino)cyclohexyl]oxyspiro[2H-indole-3,4'-oxane]-1-yl]pyrimidine-5-carbonyl]amino]-3,7-dimethylbicyclo[3.3.1]nonane-2-carboxylic acid
• SMILES: CC1CC2CC(C)C(NC(=O)c3cnc(N4CC5(CCOCC5)c5cc(OC6CCC(NCC(F)(F)F)CC6)ccc54)nc3C(C)(F)F)(C(=O)O)C(C1)C2
• InChI: InChI=1S/C39H50F5N5O5/c1-22-14-24-16-23(2)39(34(51)52,25(15-22)17-24)48-33(50)29-19-45-35(47-32(29)36(3,40)41)49-21-37(10-12-53-13-11-37)30-18-28(8-9-31(30)49)54-27-6-4-26(5-7-27)46-20-38(42,43)44/h8-9,18-19,22-27,46H,4-7,10-17,20-21H2,1-3H3,(H,48,50)(H,51,52)
• InChIKey: HOZABFWACAIGAD-UHFFFAOYSA-N
• XLogP: 7.28
• TPSA: 125.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.85
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1,1-difluoroethyl)-2-[5-[4-(2,2,2-trifluoroethylamino)cyclohexyl]oxyspiro[2H-indole-3,4'-oxane]-1-yl]pyrimidine-5-carbonyl]amino]-3,7-dimethylbicyclo[3.3.1]nonane-2-carboxylic acid?

The IUPAC name of 2-[[4-(1,1-difluoroethyl)-2-[5-[4-(2,2,2-trifluoroethylamino)cyclohexyl]oxyspiro[2H-indole-3,4'-oxane]-1-yl]pyrimidine-5-carbonyl]amino]-3,7-dimethylbicyclo[3.3.1]nonane-2-carboxylic acid (CID 170421170) is 2-[[4-(1,1-difluoroethyl)-2-[5-[4-(2,2,2-trifluoroethylamino)cyclohexyl]oxyspiro[2H-indole-3,4'-oxane]-1-yl]pyrimidine-5-carbonyl]amino]-3,7-dimethylbicyclo[3.3.1]nonane-2-carboxylic acid.

What is the SMILES notation for 2-[[4-(1,1-difluoroethyl)-2-[5-[4-(2,2,2-trifluoroethylamino)cyclohexyl]oxyspiro[2H-indole-3,4'-oxane]-1-yl]pyrimidine-5-carbonyl]amino]-3,7-dimethylbicyclo[3.3.1]nonane-2-carboxylic acid?

The canonical SMILES for 2-[[4-(1,1-difluoroethyl)-2-[5-[4-(2,2,2-trifluoroethylamino)cyclohexyl]oxyspiro[2H-indole-3,4'-oxane]-1-yl]pyrimidine-5-carbonyl]amino]-3,7-dimethylbicyclo[3.3.1]nonane-2-carboxylic acid is CC1CC2CC(C)C(NC(=O)c3cnc(N4CC5(CCOCC5)c5cc(OC6CCC(NCC(F)(F)F)CC6)ccc54)nc3C(C)(F)F)(C(=O)O)C(C1)C2.

What is the InChIKey of 2-[[4-(1,1-difluoroethyl)-2-[5-[4-(2,2,2-trifluoroethylamino)cyclohexyl]oxyspiro[2H-indole-3,4'-oxane]-1-yl]pyrimidine-5-carbonyl]amino]-3,7-dimethylbicyclo[3.3.1]nonane-2-carboxylic acid?

The InChIKey is HOZABFWACAIGAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H50F5N5O5/c1-22-14-24-16-23(2)39(34(51)52,25(15-22)17-24)48-33(50)29-19-45-35(47-32(29)36(3,40)41)49-21-37(10-12-53-13-11-37)30-18-28(8-9-31(30)49)54-27-6-4-26(5-7-27)46-20-38(42,43)44/h8-9,18-19,22-27,46H,4-7,10-17,20-21H2,1-3H3,(H,48,50)(H,51,52).

What are the key properties of 2-[[4-(1,1-difluoroethyl)-2-[5-[4-(2,2,2-trifluoroethylamino)cyclohexyl]oxyspiro[2H-indole-3,4'-oxane]-1-yl]pyrimidine-5-carbonyl]amino]-3,7-dimethylbicyclo[3.3.1]nonane-2-carboxylic acid?

2-[[4-(1,1-difluoroethyl)-2-[5-[4-(2,2,2-trifluoroethylamino)cyclohexyl]oxyspiro[2H-indole-3,4'-oxane]-1-yl]pyrimidine-5-carbonyl]amino]-3,7-dimethylbicyclo[3.3.1]nonane-2-carboxylic acid has a molecular weight of 763.85 g/mol, XLogP of 7.28, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(1,1-difluoroethyl)-2-[5-[4-(2,2,2-trifluoroethylamino)cyclohexyl]oxyspiro[2H-indole-3,4'-oxane]-1-yl]pyrimidine-5-carbonyl]amino]-3,7-dimethylbicyclo[3.3.1]nonane-2-carboxylic acid is sourced from PubChem (CID 170421170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).