(2S)-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]butanoic acid

C39H42ClF3N4O6 — CID 146297508

IUPAC(2S)-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]butanoic acid
SMILESCC[C@H](NCc1cc(C(F)(F)F)c(O[C@H]2CCc3c(-c4cccc(-c5ccc(CNC6CC(C)(O)C6)c(OC)n5)c4Cl)cccc32)nc1OC)C(=O)O
InChIInChI=1S/C39H42ClF3N4O6/c1-5-30(37(48)49)45-20-22-16-29(39(41,42)43)36(47-35(22)52-4)53-32-15-13-25-24(8-6-9-26(25)32)27-10-7-11-28(33(27)40)31-14-12-21(34(46-31)51-3)19-44-23-17-38(2,50)18-23/h6-12,14,16,23,30,32,44-45,50H,5,13,15,17-20H2,1-4H3,(H,48,49)/t23?,30-,32-,38?/m0/s1
InChIKeyKPGSMBICTAQNDP-DDMLIIJWSA-N
MW755.23 g/mol
LogP7.52
Rot. Bonds14

About (2S)-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]butanoic acid

(2S)-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]butanoic acid (PubChem CID 146297508) has the molecular formula C39H42ClF3N4O6 and a molecular weight of 755.23 g/mol. Its IUPAC name is (2S)-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]butanoic acid.

Molecular Properties

Compound Name(2S)-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]butanoic acid
PubChem CID146297508
Molecular FormulaC39H42ClF3N4O6
Molecular Weight755.23 g/mol
Exact Mass754.27
IUPAC Name(2S)-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]butanoic acid
SMILESCC[C@H](NCc1cc(C(F)(F)F)c(O[C@H]2CCc3c(-c4cccc(-c5ccc(CNC6CC(C)(O)C6)c(OC)n5)c4Cl)cccc32)nc1OC)C(=O)O
InChIInChI=1S/C39H42ClF3N4O6/c1-5-30(37(48)49)45-20-22-16-29(39(41,42)43)36(47-35(22)52-4)53-32-15-13-25-24(8-6-9-26(25)32)27-10-7-11-28(33(27)40)31-14-12-21(34(46-31)51-3)19-44-23-17-38(2,50)18-23/h6-12,14,16,23,30,32,44-45,50H,5,13,15,17-20H2,1-4H3,(H,48,49)/t23?,30-,32-,38?/m0/s1
InChIKeyKPGSMBICTAQNDP-DDMLIIJWSA-N
XLogP7.52
TPSA135.06 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
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 (2S)-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]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-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]butanoic acid?
The IUPAC name of (2S)-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]butanoic acid (CID 146297508) is (2S)-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]butanoic acid.
What is the SMILES notation for (2S)-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]butanoic acid?
The canonical SMILES for (2S)-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]butanoic acid is CC[C@H](NCc1cc(C(F)(F)F)c(O[C@H]2CCc3c(-c4cccc(-c5ccc(CNC6CC(C)(O)C6)c(OC)n5)c4Cl)cccc32)nc1OC)C(=O)O.
What is the InChIKey of (2S)-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]butanoic acid?
The InChIKey is KPGSMBICTAQNDP-DDMLIIJWSA-N. The full InChI is InChI=1S/C39H42ClF3N4O6/c1-5-30(37(48)49)45-20-22-16-29(39(41,42)43)36(47-35(22)52-4)53-32-15-13-25-24(8-6-9-26(25)32)27-10-7-11-28(33(27)40)31-14-12-21(34(46-31)51-3)19-44-23-17-38(2,50)18-23/h6-12,14,16,23,30,32,44-45,50H,5,13,15,17-20H2,1-4H3,(H,48,49)/t23?,30-,32-,38?/m0/s1.
What are the key properties of (2S)-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]butanoic acid?
(2S)-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]butanoic acid has a molecular weight of 755.23 g/mol, XLogP of 7.52, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-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]butanoic acid is sourced from PubChem (CID 146297508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).