trans-(1S,2S)-2-[5-[[2-fluoro-5-(4-methoxy-2,6-dimethylphenyl)phenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid

C25H25FN2O3 — CID 156596052

IUPACtrans-(1S,2S)-2-[5-[[2-fluoro-5-(4-methoxy-2,6-dimethylphenyl)phenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid
SMILESCOc1cc(C)c(-c2ccc(F)c(CNc3ccc([C@H]4C[C@@H]4C(=O)O)nc3)c2)c(C)c1
InChIInChI=1S/C25H25FN2O3/c1-14-8-19(31-3)9-15(2)24(14)16-4-6-22(26)17(10-16)12-27-18-5-7-23(28-13-18)20-11-21(20)25(29)30/h4-10,13,20-21,27H,11-12H2,1-3H3,(H,29,30)/t20-,21-/m0/s1
InChIKeyIIYKDJIGINXISS-SFTDATJTSA-N
MW420.48 g/mol
LogP5.31
Rot. Bonds7

About trans-(1S,2S)-2-[5-[[2-fluoro-5-(4-methoxy-2,6-dimethylphenyl)phenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid

trans-(1S,2S)-2-[5-[[2-fluoro-5-(4-methoxy-2,6-dimethylphenyl)phenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid (PubChem CID 156596052) has the molecular formula C25H25FN2O3 and a molecular weight of 420.48 g/mol. Its IUPAC name is trans-(1S,2S)-2-[5-[[2-fluoro-5-(4-methoxy-2,6-dimethylphenyl)phenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[5-[[2-fluoro-5-(4-methoxy-2,6-dimethylphenyl)phenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid
PubChem CID156596052
Molecular FormulaC25H25FN2O3
Molecular Weight420.48 g/mol
Exact Mass420.18
IUPAC Nametrans-(1S,2S)-2-[5-[[2-fluoro-5-(4-methoxy-2,6-dimethylphenyl)phenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid
SMILESCOc1cc(C)c(-c2ccc(F)c(CNc3ccc([C@H]4C[C@@H]4C(=O)O)nc3)c2)c(C)c1
InChIInChI=1S/C25H25FN2O3/c1-14-8-19(31-3)9-15(2)24(14)16-4-6-22(26)17(10-16)12-27-18-5-7-23(28-13-18)20-11-21(20)25(29)30/h4-10,13,20-21,27H,11-12H2,1-3H3,(H,29,30)/t20-,21-/m0/s1
InChIKeyIIYKDJIGINXISS-SFTDATJTSA-N
XLogP5.31
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.48
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[5-[[2-fluoro-5-(4-methoxy-2,6-dimethylphenyl)phenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-[5-[[2-fluoro-5-(4-methoxy-2,6-dimethylphenyl)phenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid (CID 156596052) is trans-(1S,2S)-2-[5-[[2-fluoro-5-(4-methoxy-2,6-dimethylphenyl)phenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-[5-[[2-fluoro-5-(4-methoxy-2,6-dimethylphenyl)phenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-[5-[[2-fluoro-5-(4-methoxy-2,6-dimethylphenyl)phenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid is COc1cc(C)c(-c2ccc(F)c(CNc3ccc([C@H]4C[C@@H]4C(=O)O)nc3)c2)c(C)c1.
What is the InChIKey of trans-(1S,2S)-2-[5-[[2-fluoro-5-(4-methoxy-2,6-dimethylphenyl)phenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid?
The InChIKey is IIYKDJIGINXISS-SFTDATJTSA-N. The full InChI is InChI=1S/C25H25FN2O3/c1-14-8-19(31-3)9-15(2)24(14)16-4-6-22(26)17(10-16)12-27-18-5-7-23(28-13-18)20-11-21(20)25(29)30/h4-10,13,20-21,27H,11-12H2,1-3H3,(H,29,30)/t20-,21-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[5-[[2-fluoro-5-(4-methoxy-2,6-dimethylphenyl)phenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid?
trans-(1S,2S)-2-[5-[[2-fluoro-5-(4-methoxy-2,6-dimethylphenyl)phenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid has a molecular weight of 420.48 g/mol, XLogP of 5.31, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[5-[[2-fluoro-5-(4-methoxy-2,6-dimethylphenyl)phenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 156596052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).