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

C33H35F3N6O4 — CID 170419652

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

3-methyl-6-[[2-[5-(pyridin-2-ylamino)spiro[2H-indole-3,4'-oxane]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]bicyclo[3.2.1]octane-6-carboxylic acid (PubChem CID 170419652) has the molecular formula C33H35F3N6O4 and a molecular weight of 636.68 g/mol. Its IUPAC name is 3-methyl-6-[[2-[5-(pyridin-2-ylamino)spiro[2H-indole-3,4'-oxane]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]bicyclo[3.2.1]octane-6-carboxylic acid.

Molecular Properties

• Compound Name: 3-methyl-6-[[2-[5-(pyridin-2-ylamino)spiro[2H-indole-3,4'-oxane]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]bicyclo[3.2.1]octane-6-carboxylic acid
• PubChem CID: 170419652
• Molecular Formula: C33H35F3N6O4
• Molecular Weight: 636.68 g/mol
• Exact Mass: 636.27
• IUPAC Name: 3-methyl-6-[[2-[5-(pyridin-2-ylamino)spiro[2H-indole-3,4'-oxane]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]bicyclo[3.2.1]octane-6-carboxylic acid
• SMILES: CC1CC2CC(C1)C(NC(=O)c1cnc(N3CC4(CCOCC4)c4cc(Nc5ccccn5)ccc43)nc1C(F)(F)F)(C(=O)O)C2
• InChI: InChI=1S/C33H35F3N6O4/c1-19-12-20-14-21(13-19)32(16-20,29(44)45)41-28(43)23-17-38-30(40-27(23)33(34,35)36)42-18-31(7-10-46-11-8-31)24-15-22(5-6-25(24)42)39-26-4-2-3-9-37-26/h2-6,9,15,17,19-21H,7-8,10-14,16,18H2,1H3,(H,37,39)(H,41,43)(H,44,45)
• InChIKey: QMIIGOQCKKPLRP-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 129.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.68
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-methyl-6-[[2-[5-(pyridin-2-ylamino)spiro[2H-indole-3,4'-oxane]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]bicyclo[3.2.1]octane-6-carboxylic acid (CID 170419652) is 3-methyl-6-[[2-[5-(pyridin-2-ylamino)spiro[2H-indole-3,4'-oxane]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]bicyclo[3.2.1]octane-6-carboxylic acid.

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

The canonical SMILES for 3-methyl-6-[[2-[5-(pyridin-2-ylamino)spiro[2H-indole-3,4'-oxane]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]bicyclo[3.2.1]octane-6-carboxylic acid is CC1CC2CC(C1)C(NC(=O)c1cnc(N3CC4(CCOCC4)c4cc(Nc5ccccn5)ccc43)nc1C(F)(F)F)(C(=O)O)C2.

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

The InChIKey is QMIIGOQCKKPLRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F3N6O4/c1-19-12-20-14-21(13-19)32(16-20,29(44)45)41-28(43)23-17-38-30(40-27(23)33(34,35)36)42-18-31(7-10-46-11-8-31)24-15-22(5-6-25(24)42)39-26-4-2-3-9-37-26/h2-6,9,15,17,19-21H,7-8,10-14,16,18H2,1H3,(H,37,39)(H,41,43)(H,44,45).

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

3-methyl-6-[[2-[5-(pyridin-2-ylamino)spiro[2H-indole-3,4'-oxane]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]bicyclo[3.2.1]octane-6-carboxylic acid has a molecular weight of 636.68 g/mol, XLogP of 5.84, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-6-[[2-[5-(pyridin-2-ylamino)spiro[2H-indole-3,4'-oxane]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]bicyclo[3.2.1]octane-6-carboxylic acid is sourced from PubChem (CID 170419652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).