2-[[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-azabicyclo[3.1.1]heptane-1-carboxylic acid

C42H43ClF3N5O6 — CID 146297207

About 2-[[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-azabicyclo[3.1.1]heptane-1-carboxylic acid

2-[[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-azabicyclo[3.1.1]heptane-1-carboxylic acid (PubChem CID 146297207) has the molecular formula C42H43ClF3N5O6 and a molecular weight of 806.28 g/mol. Its IUPAC name is 2-[[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-azabicyclo[3.1.1]heptane-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-azabicyclo[3.1.1]heptane-1-carboxylic acid
• PubChem CID: 146297207
• Molecular Formula: C42H43ClF3N5O6
• Molecular Weight: 806.28 g/mol
• Exact Mass: 805.29
• IUPAC Name: 2-[[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-azabicyclo[3.1.1]heptane-1-carboxylic acid
• SMILES: COc1nc(-c2cccc(-c3cccc4c3CC[C@@H]4Oc3nc(OC)c(CN4CCC5CC4(C(=O)O)C5)cc3C(F)(F)F)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C42H43ClF3N5O6/c1-55-37-24(20-47-21-26-10-14-35(52)48-26)9-12-33(49-37)31-8-4-7-30(36(31)43)27-5-3-6-29-28(27)11-13-34(29)57-39-32(42(44,45)46)17-25(38(50-39)56-2)22-51-16-15-23-18-41(51,19-23)40(53)54/h3-9,12,17,23,26,34,47H,10-11,13-16,18-22H2,1-2H3,(H,48,52)(H,53,54)/t23?,26-,34-,41?/m0/s1
• InChIKey: MZOWSIHISLWCSH-FNLGSNNNSA-N
• XLogP: 7.37
• TPSA: 135.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.28
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-azabicyclo[3.1.1]heptane-1-carboxylic acid?

The IUPAC name of 2-[[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-azabicyclo[3.1.1]heptane-1-carboxylic acid (CID 146297207) is 2-[[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-azabicyclo[3.1.1]heptane-1-carboxylic acid.

What is the SMILES notation for 2-[[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-azabicyclo[3.1.1]heptane-1-carboxylic acid?

The canonical SMILES for 2-[[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-azabicyclo[3.1.1]heptane-1-carboxylic acid is COc1nc(-c2cccc(-c3cccc4c3CC[C@@H]4Oc3nc(OC)c(CN4CCC5CC4(C(=O)O)C5)cc3C(F)(F)F)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1.

What is the InChIKey of 2-[[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-azabicyclo[3.1.1]heptane-1-carboxylic acid?

The InChIKey is MZOWSIHISLWCSH-FNLGSNNNSA-N. The full InChI is InChI=1S/C42H43ClF3N5O6/c1-55-37-24(20-47-21-26-10-14-35(52)48-26)9-12-33(49-37)31-8-4-7-30(36(31)43)27-5-3-6-29-28(27)11-13-34(29)57-39-32(42(44,45)46)17-25(38(50-39)56-2)22-51-16-15-23-18-41(51,19-23)40(53)54/h3-9,12,17,23,26,34,47H,10-11,13-16,18-22H2,1-2H3,(H,48,52)(H,53,54)/t23?,26-,34-,41?/m0/s1.

What are the key properties of 2-[[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-azabicyclo[3.1.1]heptane-1-carboxylic acid?

2-[[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-azabicyclo[3.1.1]heptane-1-carboxylic acid has a molecular weight of 806.28 g/mol, XLogP of 7.37, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-azabicyclo[3.1.1]heptane-1-carboxylic acid is sourced from PubChem (CID 146297207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).