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

C38H40ClF3N4O6 — CID 146297183

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

2-[[6-[[(1S)-4-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl-methylamino]acetic acid (PubChem CID 146297183) has the molecular formula C38H40ClF3N4O6 and a molecular weight of 741.21 g/mol. Its IUPAC name is 2-[[6-[[(1S)-4-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl-methylamino]acetic acid.

Molecular Properties

• Compound Name: 2-[[6-[[(1S)-4-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl-methylamino]acetic acid
• PubChem CID: 146297183
• Molecular Formula: C38H40ClF3N4O6
• Molecular Weight: 741.21 g/mol
• Exact Mass: 740.26
• IUPAC Name: 2-[[6-[[(1S)-4-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl-methylamino]acetic acid
• SMILES: COc1nc(-c2cccc(-c3cccc4c3CC[C@@H]4Oc3nc(OC)c(CN(C)CC(=O)O)cc3C(F)(F)F)c2Cl)ccc1CNC1CC(C)(O)C1
• InChI: InChI=1S/C38H40ClF3N4O6/c1-37(49)16-23(17-37)43-18-21-11-13-30(44-34(21)50-3)28-10-6-9-27(33(28)39)24-7-5-8-26-25(24)12-14-31(26)52-36-29(38(40,41)42)15-22(35(45-36)51-4)19-46(2)20-32(47)48/h5-11,13,15,23,31,43,49H,12,14,16-20H2,1-4H3,(H,47,48)/t23?,31-,37?/m0/s1
• InChIKey: YDLJTPCOQLKNTM-LCBKLWFZSA-N
• XLogP: 7.09
• TPSA: 126.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.21
LogP ≤ 5	7.09
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-[5-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl-methylamino]acetic acid?

The IUPAC name of 2-[[6-[[(1S)-4-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl-methylamino]acetic acid (CID 146297183) is 2-[[6-[[(1S)-4-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl-methylamino]acetic acid.

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

The canonical SMILES for 2-[[6-[[(1S)-4-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl-methylamino]acetic acid is COc1nc(-c2cccc(-c3cccc4c3CC[C@@H]4Oc3nc(OC)c(CN(C)CC(=O)O)cc3C(F)(F)F)c2Cl)ccc1CNC1CC(C)(O)C1.

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

The InChIKey is YDLJTPCOQLKNTM-LCBKLWFZSA-N. The full InChI is InChI=1S/C38H40ClF3N4O6/c1-37(49)16-23(17-37)43-18-21-11-13-30(44-34(21)50-3)28-10-6-9-27(33(28)39)24-7-5-8-26-25(24)12-14-31(26)52-36-29(38(40,41)42)15-22(35(45-36)51-4)19-46(2)20-32(47)48/h5-11,13,15,23,31,43,49H,12,14,16-20H2,1-4H3,(H,47,48)/t23?,31-,37?/m0/s1.

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

2-[[6-[[(1S)-4-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl-methylamino]acetic acid has a molecular weight of 741.21 g/mol, XLogP of 7.09, 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-[5-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl-methylamino]acetic acid is sourced from PubChem (CID 146297183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).