4-[6-[[(1R)-4-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]methyl]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]-2,2-dimethylbutanoic acid

C41H45ClF3N3O5 — CID 160534985

About 4-[6-[[(1R)-4-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]methyl]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]-2,2-dimethylbutanoic acid

4-[6-[[(1R)-4-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]methyl]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]-2,2-dimethylbutanoic acid (PubChem CID 160534985) has the molecular formula C41H45ClF3N3O5 and a molecular weight of 752.27 g/mol. Its IUPAC name is 4-[6-[[(1R)-4-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]methyl]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]-2,2-dimethylbutanoic acid.

Molecular Properties

• Compound Name: 4-[6-[[(1R)-4-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]methyl]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]-2,2-dimethylbutanoic acid
• PubChem CID: 160534985
• Molecular Formula: C41H45ClF3N3O5
• Molecular Weight: 752.27 g/mol
• Exact Mass: 751.30
• IUPAC Name: 4-[6-[[(1R)-4-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]methyl]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]-2,2-dimethylbutanoic acid
• SMILES: COc1nc(-c2cccc(-c3cccc4c3CC[C@@H]4Cc3nc(OC)c(CCC(C)(C)C(=O)O)cc3C(F)(F)F)c2Cl)ccc1CNC1CC(C)(O)C1
• InChI: InChI=1S/C41H45ClF3N3O5/c1-39(2,38(49)50)17-16-24-18-32(41(43,44)45)34(48-36(24)52-4)19-23-12-14-29-27(23)8-6-9-28(29)30-10-7-11-31(35(30)42)33-15-13-25(37(47-33)53-5)22-46-26-20-40(3,51)21-26/h6-11,13,15,18,23,26,46,51H,12,14,16-17,19-22H2,1-5H3,(H,49,50)/t23-,26?,40?/m1/s1
• InChIKey: QWAQFYZFLGOMME-CUSLMUIDSA-N
• XLogP: 8.82
• TPSA: 113.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.27
LogP ≤ 5	8.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[6-[[(1R)-4-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]methyl]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]-2,2-dimethylbutanoic acid (CID 160534985) is 4-[6-[[(1R)-4-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]methyl]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]-2,2-dimethylbutanoic acid.

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

The canonical SMILES for 4-[6-[[(1R)-4-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]methyl]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]-2,2-dimethylbutanoic acid is COc1nc(-c2cccc(-c3cccc4c3CC[C@@H]4Cc3nc(OC)c(CCC(C)(C)C(=O)O)cc3C(F)(F)F)c2Cl)ccc1CNC1CC(C)(O)C1.

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

The InChIKey is QWAQFYZFLGOMME-CUSLMUIDSA-N. The full InChI is InChI=1S/C41H45ClF3N3O5/c1-39(2,38(49)50)17-16-24-18-32(41(43,44)45)34(48-36(24)52-4)19-23-12-14-29-27(23)8-6-9-28(29)30-10-7-11-31(35(30)42)33-15-13-25(37(47-33)53-5)22-46-26-20-40(3,51)21-26/h6-11,13,15,18,23,26,46,51H,12,14,16-17,19-22H2,1-5H3,(H,49,50)/t23-,26?,40?/m1/s1.

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

4-[6-[[(1R)-4-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]methyl]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]-2,2-dimethylbutanoic acid has a molecular weight of 752.27 g/mol, XLogP of 8.82, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[[(1R)-4-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]methyl]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]-2,2-dimethylbutanoic acid is sourced from PubChem (CID 160534985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).