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

C38H40ClF3N4O6 — CID 146297400

IUPAC2-[[6-[[(1S)-4-[2-chloro-3-[5-[[(3-hydroxy-1,3-dimethylcyclobutyl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]acetic acid
SMILESCOc1nc(-c2cccc(-c3cccc4c3CC[C@@H]4Oc3nc(OC)c(CNCC(=O)O)cc3C(F)(F)F)c2Cl)ccc1CNC1(C)CC(C)(O)C1
InChIInChI=1S/C38H40ClF3N4O6/c1-36(19-37(2,49)20-36)44-17-21-11-13-29(45-33(21)50-3)27-10-6-9-26(32(27)39)23-7-5-8-25-24(23)12-14-30(25)52-35-28(38(40,41)42)15-22(34(46-35)51-4)16-43-18-31(47)48/h5-11,13,15,30,43-44,49H,12,14,16-20H2,1-4H3,(H,47,48)/t30-,36?,37?/m0/s1
InChIKeyYRNQBDBNVSWUDK-NEZDCNLBSA-N
MW741.21 g/mol
LogP7.13
Rot. Bonds13

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

2-[[6-[[(1S)-4-[2-chloro-3-[5-[[(3-hydroxy-1,3-dimethylcyclobutyl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]acetic acid (PubChem CID 146297400) 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-1,3-dimethylcyclobutyl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]acetic acid.

Molecular Properties

Compound Name2-[[6-[[(1S)-4-[2-chloro-3-[5-[[(3-hydroxy-1,3-dimethylcyclobutyl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]acetic acid
PubChem CID146297400
Molecular FormulaC38H40ClF3N4O6
Molecular Weight741.21 g/mol
Exact Mass740.26
IUPAC Name2-[[6-[[(1S)-4-[2-chloro-3-[5-[[(3-hydroxy-1,3-dimethylcyclobutyl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]acetic acid
SMILESCOc1nc(-c2cccc(-c3cccc4c3CC[C@@H]4Oc3nc(OC)c(CNCC(=O)O)cc3C(F)(F)F)c2Cl)ccc1CNC1(C)CC(C)(O)C1
InChIInChI=1S/C38H40ClF3N4O6/c1-36(19-37(2,49)20-36)44-17-21-11-13-29(45-33(21)50-3)27-10-6-9-26(32(27)39)23-7-5-8-25-24(23)12-14-30(25)52-35-28(38(40,41)42)15-22(34(46-35)51-4)16-43-18-31(47)48/h5-11,13,15,30,43-44,49H,12,14,16-20H2,1-4H3,(H,47,48)/t30-,36?,37?/m0/s1
InChIKeyYRNQBDBNVSWUDK-NEZDCNLBSA-N
XLogP7.13
TPSA135.06 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

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

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[[(1S)-4-[2-chloro-3-[5-[[(3-hydroxy-1,3-dimethylcyclobutyl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]acetic acid?
The IUPAC name of 2-[[6-[[(1S)-4-[2-chloro-3-[5-[[(3-hydroxy-1,3-dimethylcyclobutyl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]acetic acid (CID 146297400) is 2-[[6-[[(1S)-4-[2-chloro-3-[5-[[(3-hydroxy-1,3-dimethylcyclobutyl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]acetic acid.
What is the SMILES notation for 2-[[6-[[(1S)-4-[2-chloro-3-[5-[[(3-hydroxy-1,3-dimethylcyclobutyl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]acetic acid?
The canonical SMILES for 2-[[6-[[(1S)-4-[2-chloro-3-[5-[[(3-hydroxy-1,3-dimethylcyclobutyl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]acetic acid is COc1nc(-c2cccc(-c3cccc4c3CC[C@@H]4Oc3nc(OC)c(CNCC(=O)O)cc3C(F)(F)F)c2Cl)ccc1CNC1(C)CC(C)(O)C1.
What is the InChIKey of 2-[[6-[[(1S)-4-[2-chloro-3-[5-[[(3-hydroxy-1,3-dimethylcyclobutyl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]acetic acid?
The InChIKey is YRNQBDBNVSWUDK-NEZDCNLBSA-N. The full InChI is InChI=1S/C38H40ClF3N4O6/c1-36(19-37(2,49)20-36)44-17-21-11-13-29(45-33(21)50-3)27-10-6-9-26(32(27)39)23-7-5-8-25-24(23)12-14-30(25)52-35-28(38(40,41)42)15-22(34(46-35)51-4)16-43-18-31(47)48/h5-11,13,15,30,43-44,49H,12,14,16-20H2,1-4H3,(H,47,48)/t30-,36?,37?/m0/s1.
What are the key properties of 2-[[6-[[(1S)-4-[2-chloro-3-[5-[[(3-hydroxy-1,3-dimethylcyclobutyl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]acetic acid?
2-[[6-[[(1S)-4-[2-chloro-3-[5-[[(3-hydroxy-1,3-dimethylcyclobutyl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]acetic acid has a molecular weight of 741.21 g/mol, XLogP of 7.13, 13 rotatable bonds, 4 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-1,3-dimethylcyclobutyl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]acetic acid is sourced from PubChem (CID 146297400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).