(3R)-1-[[6-[[(1S)-4-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)methylamino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]-3-methylpyrrolidine-3-carboxylic acid

C42H46ClF3N4O6 — CID 146297181

About (3R)-1-[[6-[[(1S)-4-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)methylamino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]-3-methylpyrrolidine-3-carboxylic acid

(3R)-1-[[6-[[(1S)-4-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)methylamino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 146297181) has the molecular formula C42H46ClF3N4O6 and a molecular weight of 795.30 g/mol. Its IUPAC name is (3R)-1-[[6-[[(1S)-4-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)methylamino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-1-[[6-[[(1S)-4-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)methylamino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]-3-methylpyrrolidine-3-carboxylic acid
• PubChem CID: 146297181
• Molecular Formula: C42H46ClF3N4O6
• Molecular Weight: 795.30 g/mol
• Exact Mass: 794.31
• IUPAC Name: (3R)-1-[[6-[[(1S)-4-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)methylamino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]-3-methylpyrrolidine-3-carboxylic acid
• SMILES: COc1nc(-c2cccc(-c3cccc4c3CC[C@@H]4Oc3nc(OC)c(CN4CC[C@@](C)(C(=O)O)C4)cc3C(F)(F)F)c2Cl)ccc1CNCC1CC(C)(O)C1
• InChI: InChI=1S/C42H46ClF3N4O6/c1-40(39(51)52)15-16-50(23-40)22-26-17-32(42(44,45)46)38(49-37(26)55-4)56-34-14-12-28-27(7-5-8-29(28)34)30-9-6-10-31(35(30)43)33-13-11-25(36(48-33)54-3)21-47-20-24-18-41(2,53)19-24/h5-11,13,17,24,34,47,53H,12,14-16,18-23H2,1-4H3,(H,51,52)/t24?,34-,40+,41?/m0/s1
• InChIKey: ILHVIDBFDNGJQA-ITINTJNLSA-N
• XLogP: 8.11
• TPSA: 126.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.30
LogP ≤ 5	8.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (3R)-1-[[6-[[(1S)-4-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)methylamino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]-3-methylpyrrolidine-3-carboxylic acid (CID 146297181) is (3R)-1-[[6-[[(1S)-4-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)methylamino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]-3-methylpyrrolidine-3-carboxylic acid.

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

The canonical SMILES for (3R)-1-[[6-[[(1S)-4-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)methylamino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]-3-methylpyrrolidine-3-carboxylic acid is COc1nc(-c2cccc(-c3cccc4c3CC[C@@H]4Oc3nc(OC)c(CN4CC[C@@](C)(C(=O)O)C4)cc3C(F)(F)F)c2Cl)ccc1CNCC1CC(C)(O)C1.

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

The InChIKey is ILHVIDBFDNGJQA-ITINTJNLSA-N. The full InChI is InChI=1S/C42H46ClF3N4O6/c1-40(39(51)52)15-16-50(23-40)22-26-17-32(42(44,45)46)38(49-37(26)55-4)56-34-14-12-28-27(7-5-8-29(28)34)30-9-6-10-31(35(30)43)33-13-11-25(36(48-33)54-3)21-47-20-24-18-41(2,53)19-24/h5-11,13,17,24,34,47,53H,12,14-16,18-23H2,1-4H3,(H,51,52)/t24?,34-,40+,41?/m0/s1.

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

(3R)-1-[[6-[[(1S)-4-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)methylamino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 795.30 g/mol, XLogP of 8.11, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[[6-[[(1S)-4-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)methylamino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 146297181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).