7-[[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]-7-azabicyclo[2.2.1]heptane-1-carboxylic acid

C42H43ClF3N5O6 — CID 146297206

About 7-[[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]-7-azabicyclo[2.2.1]heptane-1-carboxylic acid

7-[[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]-7-azabicyclo[2.2.1]heptane-1-carboxylic acid (PubChem CID 146297206) has the molecular formula C42H43ClF3N5O6 and a molecular weight of 806.28 g/mol. Its IUPAC name is 7-[[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]-7-azabicyclo[2.2.1]heptane-1-carboxylic acid.

Molecular Properties

• Compound Name: 7-[[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]-7-azabicyclo[2.2.1]heptane-1-carboxylic acid
• PubChem CID: 146297206
• Molecular Formula: C42H43ClF3N5O6
• Molecular Weight: 806.28 g/mol
• Exact Mass: 805.29
• IUPAC Name: 7-[[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]-7-azabicyclo[2.2.1]heptane-1-carboxylic acid
• SMILES: COc1nc(-c2cccc(-c3cccc4c3CC[C@@H]4Oc3nc(OC)c(CN4C5CCC4(C(=O)O)CC5)cc3C(F)(F)F)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C42H43ClF3N5O6/c1-55-37-23(20-47-21-25-10-14-35(52)48-25)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)19-24(38(50-39)56-2)22-51-26-15-17-41(51,18-16-26)40(53)54/h3-9,12,19,25-26,34,47H,10-11,13-18,20-22H2,1-2H3,(H,48,52)(H,53,54)/t25-,26?,34-,41?/m0/s1
• InChIKey: CBIGLUDOYTYVAT-QIVOAYPFSA-N
• XLogP: 7.52
• 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	7.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 7-[[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]-7-azabicyclo[2.2.1]heptane-1-carboxylic acid?

The IUPAC name of 7-[[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]-7-azabicyclo[2.2.1]heptane-1-carboxylic acid (CID 146297206) is 7-[[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]-7-azabicyclo[2.2.1]heptane-1-carboxylic acid.

What is the SMILES notation for 7-[[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]-7-azabicyclo[2.2.1]heptane-1-carboxylic acid?

The canonical SMILES for 7-[[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]-7-azabicyclo[2.2.1]heptane-1-carboxylic acid is COc1nc(-c2cccc(-c3cccc4c3CC[C@@H]4Oc3nc(OC)c(CN4C5CCC4(C(=O)O)CC5)cc3C(F)(F)F)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1.

What is the InChIKey of 7-[[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]-7-azabicyclo[2.2.1]heptane-1-carboxylic acid?

The InChIKey is CBIGLUDOYTYVAT-QIVOAYPFSA-N. The full InChI is InChI=1S/C42H43ClF3N5O6/c1-55-37-23(20-47-21-25-10-14-35(52)48-25)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)19-24(38(50-39)56-2)22-51-26-15-17-41(51,18-16-26)40(53)54/h3-9,12,19,25-26,34,47H,10-11,13-18,20-22H2,1-2H3,(H,48,52)(H,53,54)/t25-,26?,34-,41?/m0/s1.

What are the key properties of 7-[[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]-7-azabicyclo[2.2.1]heptane-1-carboxylic acid?

7-[[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]-7-azabicyclo[2.2.1]heptane-1-carboxylic acid has a molecular weight of 806.28 g/mol, XLogP of 7.52, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[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]-7-azabicyclo[2.2.1]heptane-1-carboxylic acid is sourced from PubChem (CID 146297206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).