3,7-dimethyl-2-[[2-[5-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxyspiro[2H-indole-3,1'-cyclopentane]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]bicyclo[3.3.1]nonane-2-carboxylic acid

C₃₆H₄₃F₆N₅O₄ — CID 170420881

About 3,7-dimethyl-2-[[2-[5-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxyspiro[2H-indole-3,1'-cyclopentane]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]bicyclo[3.3.1]nonane-2-carboxylic acid

3,7-dimethyl-2-[[2-[5-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxyspiro[2H-indole-3,1'-cyclopentane]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]bicyclo[3.3.1]nonane-2-carboxylic acid (PubChem CID 170420881) has the molecular formula C₃₆H₄₃F₆N₅O₄ and a molecular weight of 723.76 g/mol. Its IUPAC name is 3,7-dimethyl-2-[[2-[5-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxyspiro[2H-indole-3,1'-cyclopentane]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]bicyclo[3.3.1]nonane-2-carboxylic acid.

Molecular Properties

• Compound Name: 3,7-dimethyl-2-[[2-[5-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxyspiro[2H-indole-3,1'-cyclopentane]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]bicyclo[3.3.1]nonane-2-carboxylic acid
• PubChem CID: 170420881
• Molecular Formula: C₃₆H₄₃F₆N₅O₄
• Molecular Weight: 723.76 g/mol
• Exact Mass: 723.32
• IUPAC Name: 3,7-dimethyl-2-[[2-[5-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxyspiro[2H-indole-3,1'-cyclopentane]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]bicyclo[3.3.1]nonane-2-carboxylic acid
• SMILES: CC1CC2CC(C)C(NC(=O)c3cnc(N4CC5(CCCC5)c5cc(O[C@@H]6CCN(CC(F)(F)F)C6)ccc54)nc3C(F)(F)F)(C(=O)O)C(C1)C2
• InChI: InChI=1S/C36H43F6N5O4/c1-20-11-22-13-21(2)35(31(49)50,23(12-20)14-22)45-30(48)26-16-43-32(44-29(26)36(40,41)42)47-18-33(8-3-4-9-33)27-15-24(5-6-28(27)47)51-25-7-10-46(17-25)19-34(37,38)39/h5-6,15-16,20-23,25H,3-4,7-14,17-19H2,1-2H3,(H,45,48)(H,49,50)/t20?,21?,22?,23?,25-,35?/m1/s1
• InChIKey: JNMHFOXWLBQBCP-VQOIRCRVSA-N
• XLogP: 7.12
• TPSA: 107.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.76
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-2-[[2-[5-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxyspiro[2H-indole-3,1'-cyclopentane]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]bicyclo[3.3.1]nonane-2-carboxylic acid?

The IUPAC name of 3,7-dimethyl-2-[[2-[5-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxyspiro[2H-indole-3,1'-cyclopentane]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]bicyclo[3.3.1]nonane-2-carboxylic acid (CID 170420881) is 3,7-dimethyl-2-[[2-[5-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxyspiro[2H-indole-3,1'-cyclopentane]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]bicyclo[3.3.1]nonane-2-carboxylic acid.

What is the SMILES notation for 3,7-dimethyl-2-[[2-[5-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxyspiro[2H-indole-3,1'-cyclopentane]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]bicyclo[3.3.1]nonane-2-carboxylic acid?

The canonical SMILES for 3,7-dimethyl-2-[[2-[5-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxyspiro[2H-indole-3,1'-cyclopentane]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]bicyclo[3.3.1]nonane-2-carboxylic acid is CC1CC2CC(C)C(NC(=O)c3cnc(N4CC5(CCCC5)c5cc(O[C@@H]6CCN(CC(F)(F)F)C6)ccc54)nc3C(F)(F)F)(C(=O)O)C(C1)C2.

What is the InChIKey of 3,7-dimethyl-2-[[2-[5-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxyspiro[2H-indole-3,1'-cyclopentane]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]bicyclo[3.3.1]nonane-2-carboxylic acid?

The InChIKey is JNMHFOXWLBQBCP-VQOIRCRVSA-N. The full InChI is InChI=1S/C36H43F6N5O4/c1-20-11-22-13-21(2)35(31(49)50,23(12-20)14-22)45-30(48)26-16-43-32(44-29(26)36(40,41)42)47-18-33(8-3-4-9-33)27-15-24(5-6-28(27)47)51-25-7-10-46(17-25)19-34(37,38)39/h5-6,15-16,20-23,25H,3-4,7-14,17-19H2,1-2H3,(H,45,48)(H,49,50)/t20?,21?,22?,23?,25-,35?/m1/s1.

What are the key properties of 3,7-dimethyl-2-[[2-[5-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxyspiro[2H-indole-3,1'-cyclopentane]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]bicyclo[3.3.1]nonane-2-carboxylic acid?

3,7-dimethyl-2-[[2-[5-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxyspiro[2H-indole-3,1'-cyclopentane]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]bicyclo[3.3.1]nonane-2-carboxylic acid has a molecular weight of 723.76 g/mol, XLogP of 7.12, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3,7-dimethyl-2-[[2-[5-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxyspiro[2H-indole-3,1'-cyclopentane]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]bicyclo[3.3.1]nonane-2-carboxylic acid is sourced from PubChem (CID 170420881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 170420881 — identifiers, structure, computed properties (public domain)

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