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]-2-methylpropanoic acid

C39H42ClF3N4O6 — CID 146297406

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]-2-methylpropanoic acid
SMILESCOc1nc(-c2cccc(-c3cccc4c3CC[C@@H]4Oc3nc(OC)c(CNC(C)(C)C(=O)O)cc3C(F)(F)F)c2Cl)ccc1CNC1CC(C)(O)C1
InChIInChI=1S/C39H42ClF3N4O6/c1-37(2,36(48)49)45-20-22-16-29(39(41,42)43)35(47-34(22)52-5)53-31-15-13-25-24(8-6-9-26(25)31)27-10-7-11-28(32(27)40)30-14-12-21(33(46-30)51-4)19-44-23-17-38(3,50)18-23/h6-12,14,16,23,31,44-45,50H,13,15,17-20H2,1-5H3,(H,48,49)/t23?,31-,38?/m0/s1
InChIKeyXBIBFQSIFAKFPI-MGLLWCJUSA-N
MW755.23 g/mol
LogP7.52
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]-2-methylpropanoic 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]-2-methylpropanoic acid (PubChem CID 146297406) has the molecular formula C39H42ClF3N4O6 and a molecular weight of 755.23 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]-2-methylpropanoic 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]-2-methylpropanoic acid
PubChem CID146297406
Molecular FormulaC39H42ClF3N4O6
Molecular Weight755.23 g/mol
Exact Mass754.27
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]-2-methylpropanoic acid
SMILESCOc1nc(-c2cccc(-c3cccc4c3CC[C@@H]4Oc3nc(OC)c(CNC(C)(C)C(=O)O)cc3C(F)(F)F)c2Cl)ccc1CNC1CC(C)(O)C1
InChIInChI=1S/C39H42ClF3N4O6/c1-37(2,36(48)49)45-20-22-16-29(39(41,42)43)35(47-34(22)52-5)53-31-15-13-25-24(8-6-9-26(25)31)27-10-7-11-28(32(27)40)30-14-12-21(33(46-30)51-4)19-44-23-17-38(3,50)18-23/h6-12,14,16,23,31,44-45,50H,13,15,17-20H2,1-5H3,(H,48,49)/t23?,31-,38?/m0/s1
InChIKeyXBIBFQSIFAKFPI-MGLLWCJUSA-N
XLogP7.52
TPSA135.06 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.23
LogP ≤ 57.52
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]-2-methylpropanoic 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]-2-methylpropanoic 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]-2-methylpropanoic acid (CID 146297406) 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]-2-methylpropanoic 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]-2-methylpropanoic 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]-2-methylpropanoic acid is COc1nc(-c2cccc(-c3cccc4c3CC[C@@H]4Oc3nc(OC)c(CNC(C)(C)C(=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]-2-methylpropanoic acid?
The InChIKey is XBIBFQSIFAKFPI-MGLLWCJUSA-N. The full InChI is InChI=1S/C39H42ClF3N4O6/c1-37(2,36(48)49)45-20-22-16-29(39(41,42)43)35(47-34(22)52-5)53-31-15-13-25-24(8-6-9-26(25)31)27-10-7-11-28(32(27)40)30-14-12-21(33(46-30)51-4)19-44-23-17-38(3,50)18-23/h6-12,14,16,23,31,44-45,50H,13,15,17-20H2,1-5H3,(H,48,49)/t23?,31-,38?/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]-2-methylpropanoic 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]-2-methylpropanoic acid has a molecular weight of 755.23 g/mol, XLogP of 7.52, 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]-2-methylpropanoic acid is sourced from PubChem (CID 146297406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).