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

C25H25FN2O5 — CID 156596048

IUPACtrans-(1S,2S)-2-[5-[[2-fluoro-5-(2,4,6-trimethoxyphenyl)phenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid
SMILESCOc1cc(OC)c(-c2ccc(F)c(CNc3ccc([C@H]4C[C@@H]4C(=O)O)nc3)c2)c(OC)c1
InChIInChI=1S/C25H25FN2O5/c1-31-17-9-22(32-2)24(23(10-17)33-3)14-4-6-20(26)15(8-14)12-27-16-5-7-21(28-13-16)18-11-19(18)25(29)30/h4-10,13,18-19,27H,11-12H2,1-3H3,(H,29,30)/t18-,19-/m0/s1
InChIKeyDKZYHIDJMINCFF-OALUTQOASA-N
MW452.48 g/mol
LogP4.71
Rot. Bonds9

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

trans-(1S,2S)-2-[5-[[2-fluoro-5-(2,4,6-trimethoxyphenyl)phenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid (PubChem CID 156596048) has the molecular formula C25H25FN2O5 and a molecular weight of 452.48 g/mol. Its IUPAC name is trans-(1S,2S)-2-[5-[[2-fluoro-5-(2,4,6-trimethoxyphenyl)phenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[5-[[2-fluoro-5-(2,4,6-trimethoxyphenyl)phenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid
PubChem CID156596048
Molecular FormulaC25H25FN2O5
Molecular Weight452.48 g/mol
Exact Mass452.17
IUPAC Nametrans-(1S,2S)-2-[5-[[2-fluoro-5-(2,4,6-trimethoxyphenyl)phenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid
SMILESCOc1cc(OC)c(-c2ccc(F)c(CNc3ccc([C@H]4C[C@@H]4C(=O)O)nc3)c2)c(OC)c1
InChIInChI=1S/C25H25FN2O5/c1-31-17-9-22(32-2)24(23(10-17)33-3)14-4-6-20(26)15(8-14)12-27-16-5-7-21(28-13-16)18-11-19(18)25(29)30/h4-10,13,18-19,27H,11-12H2,1-3H3,(H,29,30)/t18-,19-/m0/s1
InChIKeyDKZYHIDJMINCFF-OALUTQOASA-N
XLogP4.71
TPSA89.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.48
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[5-[[2-fluoro-5-(2,4,6-trimethoxyphenyl)phenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-[5-[[2-fluoro-5-(2,4,6-trimethoxyphenyl)phenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid (CID 156596048) is trans-(1S,2S)-2-[5-[[2-fluoro-5-(2,4,6-trimethoxyphenyl)phenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-[5-[[2-fluoro-5-(2,4,6-trimethoxyphenyl)phenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-[5-[[2-fluoro-5-(2,4,6-trimethoxyphenyl)phenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid is COc1cc(OC)c(-c2ccc(F)c(CNc3ccc([C@H]4C[C@@H]4C(=O)O)nc3)c2)c(OC)c1.
What is the InChIKey of trans-(1S,2S)-2-[5-[[2-fluoro-5-(2,4,6-trimethoxyphenyl)phenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid?
The InChIKey is DKZYHIDJMINCFF-OALUTQOASA-N. The full InChI is InChI=1S/C25H25FN2O5/c1-31-17-9-22(32-2)24(23(10-17)33-3)14-4-6-20(26)15(8-14)12-27-16-5-7-21(28-13-16)18-11-19(18)25(29)30/h4-10,13,18-19,27H,11-12H2,1-3H3,(H,29,30)/t18-,19-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[5-[[2-fluoro-5-(2,4,6-trimethoxyphenyl)phenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid?
trans-(1S,2S)-2-[5-[[2-fluoro-5-(2,4,6-trimethoxyphenyl)phenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid has a molecular weight of 452.48 g/mol, XLogP of 4.71, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[5-[[2-fluoro-5-(2,4,6-trimethoxyphenyl)phenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 156596048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).