2-[[2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-phenyl-2-(trifluoromethyl)phenyl]methylamino]phenyl]methylamino]-3-hydroxypropanoic acid

C31H27F3N4O4 — CID 166973541

IUPAC2-[[2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-phenyl-2-(trifluoromethyl)phenyl]methylamino]phenyl]methylamino]-3-hydroxypropanoic acid
SMILESN#Cc1cncc(COc2cc(NCc3cccc(-c4ccccc4)c3C(F)(F)F)ccc2CNC(CO)C(=O)O)c1
InChIInChI=1S/C31H27F3N4O4/c32-31(33,34)29-24(7-4-8-26(29)22-5-2-1-3-6-22)17-37-25-10-9-23(16-38-27(18-39)30(40)41)28(12-25)42-19-21-11-20(13-35)14-36-15-21/h1-12,14-15,27,37-39H,16-19H2,(H,40,41)
InChIKeyWHQZXENQVHFQHJ-UHFFFAOYSA-N
MW576.58 g/mol
LogP5.37
Rot. Bonds12

About 2-[[2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-phenyl-2-(trifluoromethyl)phenyl]methylamino]phenyl]methylamino]-3-hydroxypropanoic acid

2-[[2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-phenyl-2-(trifluoromethyl)phenyl]methylamino]phenyl]methylamino]-3-hydroxypropanoic acid (PubChem CID 166973541) has the molecular formula C31H27F3N4O4 and a molecular weight of 576.58 g/mol. Its IUPAC name is 2-[[2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-phenyl-2-(trifluoromethyl)phenyl]methylamino]phenyl]methylamino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-[[2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-phenyl-2-(trifluoromethyl)phenyl]methylamino]phenyl]methylamino]-3-hydroxypropanoic acid
PubChem CID166973541
Molecular FormulaC31H27F3N4O4
Molecular Weight576.58 g/mol
Exact Mass576.20
IUPAC Name2-[[2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-phenyl-2-(trifluoromethyl)phenyl]methylamino]phenyl]methylamino]-3-hydroxypropanoic acid
SMILESN#Cc1cncc(COc2cc(NCc3cccc(-c4ccccc4)c3C(F)(F)F)ccc2CNC(CO)C(=O)O)c1
InChIInChI=1S/C31H27F3N4O4/c32-31(33,34)29-24(7-4-8-26(29)22-5-2-1-3-6-22)17-37-25-10-9-23(16-38-27(18-39)30(40)41)28(12-25)42-19-21-11-20(13-35)14-36-15-21/h1-12,14-15,27,37-39H,16-19H2,(H,40,41)
InChIKeyWHQZXENQVHFQHJ-UHFFFAOYSA-N
XLogP5.37
TPSA127.50 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.58
LogP ≤ 55.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-phenyl-2-(trifluoromethyl)phenyl]methylamino]phenyl]methylamino]-3-hydroxypropanoic acid with MolForge

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Related Compounds

(2R)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-methylphenyl]methylamino]-3-hydroxypropanoic acid;4-(2-fluorophenyl)-2,3-dihydro-1H-indene
CID 145431296
2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-[2-(hydroxymethyl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 145431520
2-[[4-[[(1S)-4-[(1S)-1-[4-[[(1-carboxy-2-hydroxyethyl)amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 174163678
(2R)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 134165109
[2-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-methyl-3-phenylanilino)methyl]phenyl]methyl (2R)-2-amino-3-hydroxypropanoate
CID 175307329
(2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1R,2R)-2-fluoro-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 134164890
(2R)-2-[[5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(hydroxymethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]butanoic acid
CID 134299019
2-[[4-[[3-[3-(2-amino-2,3-dihydro-1H-inden-5-yl)-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 167160289
(2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-naphthalen-2-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 134165159
(2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 134164876
2-[2-[4-[3-[3-[[4-[(1-carboxyethylamino)methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-2-(trifluoromethyl)phenoxy]ethylamino]propanoic acid
CID 167159880
2-[[4-[[3-[3-[3-[4-[[(1-carboxy-2-hydroxyethyl)amino]methyl]triazol-1-yl]propoxy]-2-chlorophenyl]-2-chlorophenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 175138891

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-phenyl-2-(trifluoromethyl)phenyl]methylamino]phenyl]methylamino]-3-hydroxypropanoic acid?
The IUPAC name of 2-[[2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-phenyl-2-(trifluoromethyl)phenyl]methylamino]phenyl]methylamino]-3-hydroxypropanoic acid (CID 166973541) is 2-[[2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-phenyl-2-(trifluoromethyl)phenyl]methylamino]phenyl]methylamino]-3-hydroxypropanoic acid.
What is the SMILES notation for 2-[[2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-phenyl-2-(trifluoromethyl)phenyl]methylamino]phenyl]methylamino]-3-hydroxypropanoic acid?
The canonical SMILES for 2-[[2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-phenyl-2-(trifluoromethyl)phenyl]methylamino]phenyl]methylamino]-3-hydroxypropanoic acid is N#Cc1cncc(COc2cc(NCc3cccc(-c4ccccc4)c3C(F)(F)F)ccc2CNC(CO)C(=O)O)c1.
What is the InChIKey of 2-[[2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-phenyl-2-(trifluoromethyl)phenyl]methylamino]phenyl]methylamino]-3-hydroxypropanoic acid?
The InChIKey is WHQZXENQVHFQHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F3N4O4/c32-31(33,34)29-24(7-4-8-26(29)22-5-2-1-3-6-22)17-37-25-10-9-23(16-38-27(18-39)30(40)41)28(12-25)42-19-21-11-20(13-35)14-36-15-21/h1-12,14-15,27,37-39H,16-19H2,(H,40,41).
What are the key properties of 2-[[2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-phenyl-2-(trifluoromethyl)phenyl]methylamino]phenyl]methylamino]-3-hydroxypropanoic acid?
2-[[2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-phenyl-2-(trifluoromethyl)phenyl]methylamino]phenyl]methylamino]-3-hydroxypropanoic acid has a molecular weight of 576.58 g/mol, XLogP of 5.37, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-phenyl-2-(trifluoromethyl)phenyl]methylamino]phenyl]methylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 166973541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).