3-[[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]methylamino]propanoic acid

C38H40ClF3N4O6 — CID 146297488

IUPAC3-[[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]methylamino]propanoic acid
SMILESCOc1nc(-c2cccc(-c3cccc4c3CC[C@@H]4Oc3nc(OC)c(CNCCC(=O)O)cc3C(F)(F)F)c2Cl)ccc1CNC1CC(C)(O)C1
InChIInChI=1S/C38H40ClF3N4O6/c1-37(49)17-23(18-37)44-20-21-10-12-30(45-34(21)50-2)28-9-5-8-27(33(28)39)24-6-4-7-26-25(24)11-13-31(26)52-36-29(38(40,41)42)16-22(35(46-36)51-3)19-43-15-14-32(47)48/h4-10,12,16,23,31,43-44,49H,11,13-15,17-20H2,1-3H3,(H,47,48)/t23?,31-,37?/m0/s1
InChIKeyIAAMDPRLQFFNNT-LCBKLWFZSA-N
MW741.21 g/mol
LogP7.13
Rot. Bonds14

About 3-[[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]methylamino]propanoic acid

3-[[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]methylamino]propanoic acid (PubChem CID 146297488) has the molecular formula C38H40ClF3N4O6 and a molecular weight of 741.21 g/mol. Its IUPAC name is 3-[[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]methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[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]methylamino]propanoic acid
PubChem CID146297488
Molecular FormulaC38H40ClF3N4O6
Molecular Weight741.21 g/mol
Exact Mass740.26
IUPAC Name3-[[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]methylamino]propanoic acid
SMILESCOc1nc(-c2cccc(-c3cccc4c3CC[C@@H]4Oc3nc(OC)c(CNCCC(=O)O)cc3C(F)(F)F)c2Cl)ccc1CNC1CC(C)(O)C1
InChIInChI=1S/C38H40ClF3N4O6/c1-37(49)17-23(18-37)44-20-21-10-12-30(45-34(21)50-2)28-9-5-8-27(33(28)39)24-6-4-7-26-25(24)11-13-31(26)52-36-29(38(40,41)42)16-22(35(46-36)51-3)19-43-15-14-32(47)48/h4-10,12,16,23,31,43-44,49H,11,13-15,17-20H2,1-3H3,(H,47,48)/t23?,31-,37?/m0/s1
InChIKeyIAAMDPRLQFFNNT-LCBKLWFZSA-N
XLogP7.13
TPSA135.06 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.21
LogP ≤ 57.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[[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]methylamino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[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]methylamino]propanoic acid?
The IUPAC name of 3-[[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]methylamino]propanoic acid (CID 146297488) is 3-[[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]methylamino]propanoic acid.
What is the SMILES notation for 3-[[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]methylamino]propanoic acid?
The canonical SMILES for 3-[[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]methylamino]propanoic acid is COc1nc(-c2cccc(-c3cccc4c3CC[C@@H]4Oc3nc(OC)c(CNCCC(=O)O)cc3C(F)(F)F)c2Cl)ccc1CNC1CC(C)(O)C1.
What is the InChIKey of 3-[[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]methylamino]propanoic acid?
The InChIKey is IAAMDPRLQFFNNT-LCBKLWFZSA-N. The full InChI is InChI=1S/C38H40ClF3N4O6/c1-37(49)17-23(18-37)44-20-21-10-12-30(45-34(21)50-2)28-9-5-8-27(33(28)39)24-6-4-7-26-25(24)11-13-31(26)52-36-29(38(40,41)42)16-22(35(46-36)51-3)19-43-15-14-32(47)48/h4-10,12,16,23,31,43-44,49H,11,13-15,17-20H2,1-3H3,(H,47,48)/t23?,31-,37?/m0/s1.
What are the key properties of 3-[[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]methylamino]propanoic acid?
3-[[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]methylamino]propanoic acid has a molecular weight of 741.21 g/mol, XLogP of 7.13, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[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]methylamino]propanoic acid is sourced from PubChem (CID 146297488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).