(3R)-1-[[6-[[(1S)-4-[2-chloro-3-[6-(cyanomethoxy)-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]pyrrolidine-3-carboxylic acid

C41H40ClF3N6O6 — CID 146297315

About (3R)-1-[[6-[[(1S)-4-[2-chloro-3-[6-(cyanomethoxy)-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]pyrrolidine-3-carboxylic acid

(3R)-1-[[6-[[(1S)-4-[2-chloro-3-[6-(cyanomethoxy)-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]pyrrolidine-3-carboxylic acid (PubChem CID 146297315) has the molecular formula C41H40ClF3N6O6 and a molecular weight of 805.25 g/mol. Its IUPAC name is (3R)-1-[[6-[[(1S)-4-[2-chloro-3-[6-(cyanomethoxy)-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]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-1-[[6-[[(1S)-4-[2-chloro-3-[6-(cyanomethoxy)-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]pyrrolidine-3-carboxylic acid
• PubChem CID: 146297315
• Molecular Formula: C41H40ClF3N6O6
• Molecular Weight: 805.25 g/mol
• Exact Mass: 804.26
• IUPAC Name: (3R)-1-[[6-[[(1S)-4-[2-chloro-3-[6-(cyanomethoxy)-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]pyrrolidine-3-carboxylic acid
• SMILES: COc1nc(O[C@H]2CCc3c(-c4cccc(-c5ccc(CNC[C@@H]6CCC(=O)N6)c(OCC#N)n5)c4Cl)cccc32)c(C(F)(F)F)cc1CN1CC[C@@H](C(=O)O)C1
• InChI: InChI=1S/C41H40ClF3N6O6/c1-55-37-25(22-51-16-14-24(21-51)40(53)54)18-32(41(43,44)45)39(50-37)57-34-12-10-28-27(4-2-5-29(28)34)30-6-3-7-31(36(30)42)33-11-8-23(38(49-33)56-17-15-46)19-47-20-26-9-13-35(52)48-26/h2-8,11,18,24,26,34,47H,9-10,12-14,16-17,19-22H2,1H3,(H,48,52)(H,53,54)/t24-,26+,34+/m1/s1
• InChIKey: HCQNXDBCLYOLJG-MKVOKRHUSA-N
• XLogP: 6.73
• TPSA: 158.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.25
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[6-[[(1S)-4-[2-chloro-3-[6-(cyanomethoxy)-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]pyrrolidine-3-carboxylic acid?

The IUPAC name of (3R)-1-[[6-[[(1S)-4-[2-chloro-3-[6-(cyanomethoxy)-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]pyrrolidine-3-carboxylic acid (CID 146297315) is (3R)-1-[[6-[[(1S)-4-[2-chloro-3-[6-(cyanomethoxy)-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]pyrrolidine-3-carboxylic acid.

What is the SMILES notation for (3R)-1-[[6-[[(1S)-4-[2-chloro-3-[6-(cyanomethoxy)-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]pyrrolidine-3-carboxylic acid?

The canonical SMILES for (3R)-1-[[6-[[(1S)-4-[2-chloro-3-[6-(cyanomethoxy)-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]pyrrolidine-3-carboxylic acid is COc1nc(O[C@H]2CCc3c(-c4cccc(-c5ccc(CNC[C@@H]6CCC(=O)N6)c(OCC#N)n5)c4Cl)cccc32)c(C(F)(F)F)cc1CN1CC[C@@H](C(=O)O)C1.

What is the InChIKey of (3R)-1-[[6-[[(1S)-4-[2-chloro-3-[6-(cyanomethoxy)-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]pyrrolidine-3-carboxylic acid?

The InChIKey is HCQNXDBCLYOLJG-MKVOKRHUSA-N. The full InChI is InChI=1S/C41H40ClF3N6O6/c1-55-37-25(22-51-16-14-24(21-51)40(53)54)18-32(41(43,44)45)39(50-37)57-34-12-10-28-27(4-2-5-29(28)34)30-6-3-7-31(36(30)42)33-11-8-23(38(49-33)56-17-15-46)19-47-20-26-9-13-35(52)48-26/h2-8,11,18,24,26,34,47H,9-10,12-14,16-17,19-22H2,1H3,(H,48,52)(H,53,54)/t24-,26+,34+/m1/s1.

What are the key properties of (3R)-1-[[6-[[(1S)-4-[2-chloro-3-[6-(cyanomethoxy)-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]pyrrolidine-3-carboxylic acid?

(3R)-1-[[6-[[(1S)-4-[2-chloro-3-[6-(cyanomethoxy)-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]pyrrolidine-3-carboxylic acid has a molecular weight of 805.25 g/mol, XLogP of 6.73, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[[6-[[(1S)-4-[2-chloro-3-[6-(cyanomethoxy)-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]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 146297315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).