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]methylamino]acetic acid

C37H38ClF3N4O6 — CID 146297184

IUPAC2-[[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]acetic acid
SMILESCOc1nc(-c2cccc(-c3cccc4c3CC[C@@H]4Oc3nc(OC)c(CNCC(=O)O)cc3C(F)(F)F)c2Cl)ccc1CNC1CC(C)(O)C1
InChIInChI=1S/C37H38ClF3N4O6/c1-36(48)15-22(16-36)43-18-20-10-12-29(44-33(20)49-2)27-9-5-8-26(32(27)38)23-6-4-7-25-24(23)11-13-30(25)51-35-28(37(39,40)41)14-21(34(45-35)50-3)17-42-19-31(46)47/h4-10,12,14,22,30,42-43,48H,11,13,15-19H2,1-3H3,(H,46,47)/t22?,30-,36?/m0/s1
InChIKeyJJUAEOJHEYIQFV-BKRZFLMASA-N
MW727.18 g/mol
LogP6.74
Rot. Bonds13

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]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]methylamino]acetic acid (PubChem CID 146297184) has the molecular formula C37H38ClF3N4O6 and a molecular weight of 727.18 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]methylamino]acetic acid.

Molecular Properties

Compound Name2-[[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]acetic acid
PubChem CID146297184
Molecular FormulaC37H38ClF3N4O6
Molecular Weight727.18 g/mol
Exact Mass726.24
IUPAC Name2-[[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]acetic acid
SMILESCOc1nc(-c2cccc(-c3cccc4c3CC[C@@H]4Oc3nc(OC)c(CNCC(=O)O)cc3C(F)(F)F)c2Cl)ccc1CNC1CC(C)(O)C1
InChIInChI=1S/C37H38ClF3N4O6/c1-36(48)15-22(16-36)43-18-20-10-12-29(44-33(20)49-2)27-9-5-8-26(32(27)38)23-6-4-7-25-24(23)11-13-30(25)51-35-28(37(39,40)41)14-21(34(45-35)50-3)17-42-19-31(46)47/h4-10,12,14,22,30,42-43,48H,11,13,15-19H2,1-3H3,(H,46,47)/t22?,30-,36?/m0/s1
InChIKeyJJUAEOJHEYIQFV-BKRZFLMASA-N
XLogP6.74
TPSA135.06 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.18
LogP ≤ 56.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 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]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-3-methylcyclobutyl)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-3-methylcyclobutyl)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 146297184) 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]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]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]methylamino]acetic acid is COc1nc(-c2cccc(-c3cccc4c3CC[C@@H]4Oc3nc(OC)c(CNCC(=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]methylamino]acetic acid?
The InChIKey is JJUAEOJHEYIQFV-BKRZFLMASA-N. The full InChI is InChI=1S/C37H38ClF3N4O6/c1-36(48)15-22(16-36)43-18-20-10-12-29(44-33(20)49-2)27-9-5-8-26(32(27)38)23-6-4-7-25-24(23)11-13-30(25)51-35-28(37(39,40)41)14-21(34(45-35)50-3)17-42-19-31(46)47/h4-10,12,14,22,30,42-43,48H,11,13,15-19H2,1-3H3,(H,46,47)/t22?,30-,36?/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]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]methylamino]acetic acid has a molecular weight of 727.18 g/mol, XLogP of 6.74, 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-3-methylcyclobutyl)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 146297184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).