2-[[6-[[(1R)-5-[3-chloro-2-[3-methoxy-4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]-4-pyridinyl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]-2,7-diazaspiro[3.4]octan-6-one

C42H44ClF3N6O5 — CID 174186653

About 2-[[6-[[(1R)-5-[3-chloro-2-[3-methoxy-4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]-4-pyridinyl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]-2,7-diazaspiro[3.4]octan-6-one

2-[[6-[[(1R)-5-[3-chloro-2-[3-methoxy-4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]-4-pyridinyl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]-2,7-diazaspiro[3.4]octan-6-one (PubChem CID 174186653) has the molecular formula C42H44ClF3N6O5 and a molecular weight of 805.30 g/mol. Its IUPAC name is 2-[[6-[[(1R)-5-[3-chloro-2-[3-methoxy-4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]-4-pyridinyl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]-2,7-diazaspiro[3.4]octan-6-one.

Molecular Properties

• Compound Name: 2-[[6-[[(1R)-5-[3-chloro-2-[3-methoxy-4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]-4-pyridinyl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]-2,7-diazaspiro[3.4]octan-6-one
• PubChem CID: 174186653
• Molecular Formula: C42H44ClF3N6O5
• Molecular Weight: 805.30 g/mol
• Exact Mass: 804.30
• IUPAC Name: 2-[[6-[[(1R)-5-[3-chloro-2-[3-methoxy-4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]-4-pyridinyl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]-2,7-diazaspiro[3.4]octan-6-one
• SMILES: COc1cc(-c2nccc(-c3cccc4c3CCC[C@H]4Oc3nc(OC)c(CN4CC5(CNC(=O)C5)C4)cc3C(F)(F)F)c2Cl)ccc1CNCC1CCC(=O)N1
• InChI: InChI=1S/C42H44ClF3N6O5/c1-55-34-16-24(9-10-25(34)18-47-19-27-11-12-35(53)50-27)38-37(43)31(13-14-48-38)29-5-3-7-30-28(29)6-4-8-33(30)57-40-32(42(44,45)46)15-26(39(51-40)56-2)20-52-22-41(23-52)17-36(54)49-21-41/h3,5,7,9-10,13-16,27,33,47H,4,6,8,11-12,17-23H2,1-2H3,(H,49,54)(H,50,53)/t27?,33-/m1/s1
• InChIKey: CLVKXMANDFMXDQ-WUWQCRANSA-N
• XLogP: 6.65
• TPSA: 126.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.30
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[[(1R)-5-[3-chloro-2-[3-methoxy-4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]-4-pyridinyl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]-2,7-diazaspiro[3.4]octan-6-one?

The IUPAC name of 2-[[6-[[(1R)-5-[3-chloro-2-[3-methoxy-4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]-4-pyridinyl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]-2,7-diazaspiro[3.4]octan-6-one (CID 174186653) is 2-[[6-[[(1R)-5-[3-chloro-2-[3-methoxy-4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]-4-pyridinyl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]-2,7-diazaspiro[3.4]octan-6-one.

What is the SMILES notation for 2-[[6-[[(1R)-5-[3-chloro-2-[3-methoxy-4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]-4-pyridinyl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]-2,7-diazaspiro[3.4]octan-6-one?

The canonical SMILES for 2-[[6-[[(1R)-5-[3-chloro-2-[3-methoxy-4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]-4-pyridinyl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]-2,7-diazaspiro[3.4]octan-6-one is COc1cc(-c2nccc(-c3cccc4c3CCC[C@H]4Oc3nc(OC)c(CN4CC5(CNC(=O)C5)C4)cc3C(F)(F)F)c2Cl)ccc1CNCC1CCC(=O)N1.

What is the InChIKey of 2-[[6-[[(1R)-5-[3-chloro-2-[3-methoxy-4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]-4-pyridinyl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]-2,7-diazaspiro[3.4]octan-6-one?

The InChIKey is CLVKXMANDFMXDQ-WUWQCRANSA-N. The full InChI is InChI=1S/C42H44ClF3N6O5/c1-55-34-16-24(9-10-25(34)18-47-19-27-11-12-35(53)50-27)38-37(43)31(13-14-48-38)29-5-3-7-30-28(29)6-4-8-33(30)57-40-32(42(44,45)46)15-26(39(51-40)56-2)20-52-22-41(23-52)17-36(54)49-21-41/h3,5,7,9-10,13-16,27,33,47H,4,6,8,11-12,17-23H2,1-2H3,(H,49,54)(H,50,53)/t27?,33-/m1/s1.

What are the key properties of 2-[[6-[[(1R)-5-[3-chloro-2-[3-methoxy-4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]-4-pyridinyl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]-2,7-diazaspiro[3.4]octan-6-one?

2-[[6-[[(1R)-5-[3-chloro-2-[3-methoxy-4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]-4-pyridinyl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]-2,7-diazaspiro[3.4]octan-6-one has a molecular weight of 805.30 g/mol, XLogP of 6.65, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[[(1R)-5-[3-chloro-2-[3-methoxy-4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]-4-pyridinyl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]-2,7-diazaspiro[3.4]octan-6-one is sourced from PubChem (CID 174186653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).