(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]-3-methoxypropanoic acid

C39H42ClF3N4O7 — CID 146297489

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]-3-methoxypropanoic acid
SMILESCOC[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/C39H42ClF3N4O7/c1-38(50)16-23(17-38)44-18-21-11-13-30(46-34(21)52-3)28-10-6-9-27(33(28)40)24-7-5-8-26-25(24)12-14-32(26)54-36-29(39(41,42)43)15-22(35(47-36)53-4)19-45-31(20-51-2)37(48)49/h5-11,13,15,23,31-32,44-45,50H,12,14,16-20H2,1-4H3,(H,48,49)/t23?,31-,32-,38?/m0/s1
InChIKeyXQCJQSNAGBMBRB-QXKZPLATSA-N
MW771.23 g/mol
LogP6.76
Rot. Bonds15

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]-3-methoxypropanoic 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]-3-methoxypropanoic acid (PubChem CID 146297489) has the molecular formula C39H42ClF3N4O7 and a molecular weight of 771.23 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]-3-methoxypropanoic 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]-3-methoxypropanoic acid
PubChem CID146297489
Molecular FormulaC39H42ClF3N4O7
Molecular Weight771.23 g/mol
Exact Mass770.27
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]-3-methoxypropanoic acid
SMILESCOC[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/C39H42ClF3N4O7/c1-38(50)16-23(17-38)44-18-21-11-13-30(46-34(21)52-3)28-10-6-9-27(33(28)40)24-7-5-8-26-25(24)12-14-32(26)54-36-29(39(41,42)43)15-22(35(47-36)53-4)19-45-31(20-51-2)37(48)49/h5-11,13,15,23,31-32,44-45,50H,12,14,16-20H2,1-4H3,(H,48,49)/t23?,31-,32-,38?/m0/s1
InChIKeyXQCJQSNAGBMBRB-QXKZPLATSA-N
XLogP6.76
TPSA144.29 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.23
LogP ≤ 56.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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]-3-methoxypropanoic 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]-3-methoxypropanoic 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]-3-methoxypropanoic acid (CID 146297489) 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]-3-methoxypropanoic 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]-3-methoxypropanoic 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]-3-methoxypropanoic acid is COC[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]-3-methoxypropanoic acid?
The InChIKey is XQCJQSNAGBMBRB-QXKZPLATSA-N. The full InChI is InChI=1S/C39H42ClF3N4O7/c1-38(50)16-23(17-38)44-18-21-11-13-30(46-34(21)52-3)28-10-6-9-27(33(28)40)24-7-5-8-26-25(24)12-14-32(26)54-36-29(39(41,42)43)15-22(35(47-36)53-4)19-45-31(20-51-2)37(48)49/h5-11,13,15,23,31-32,44-45,50H,12,14,16-20H2,1-4H3,(H,48,49)/t23?,31-,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]-3-methoxypropanoic 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]-3-methoxypropanoic acid has a molecular weight of 771.23 g/mol, XLogP of 6.76, 15 rotatable bonds, 4 hydrogen bond donors, and 10 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]-3-methoxypropanoic acid is sourced from PubChem (CID 146297489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).