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

C25H25FN2O3 — CID 156596039

IUPACtrans-(1S,2S)-2-[5-[[2-fluoro-5-[4-(hydroxymethyl)-2,6-dimethylphenyl]phenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid
SMILESCc1cc(CO)cc(C)c1-c1ccc(F)c(CNc2ccc([C@H]3C[C@@H]3C(=O)O)nc2)c1
InChIInChI=1S/C25H25FN2O3/c1-14-7-16(13-29)8-15(2)24(14)17-3-5-22(26)18(9-17)11-27-19-4-6-23(28-12-19)20-10-21(20)25(30)31/h3-9,12,20-21,27,29H,10-11,13H2,1-2H3,(H,30,31)/t20-,21-/m0/s1
InChIKeyXIINNZPSLYXYGX-SFTDATJTSA-N
MW420.48 g/mol
LogP4.80
Rot. Bonds7

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

trans-(1S,2S)-2-[5-[[2-fluoro-5-[4-(hydroxymethyl)-2,6-dimethylphenyl]phenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid (PubChem CID 156596039) 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-(hydroxymethyl)-2,6-dimethylphenyl]phenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[5-[[2-fluoro-5-[4-(hydroxymethyl)-2,6-dimethylphenyl]phenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid
PubChem CID156596039
Molecular FormulaC25H25FN2O3
Molecular Weight420.48 g/mol
Exact Mass420.18
IUPAC Nametrans-(1S,2S)-2-[5-[[2-fluoro-5-[4-(hydroxymethyl)-2,6-dimethylphenyl]phenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid
SMILESCc1cc(CO)cc(C)c1-c1ccc(F)c(CNc2ccc([C@H]3C[C@@H]3C(=O)O)nc2)c1
InChIInChI=1S/C25H25FN2O3/c1-14-7-16(13-29)8-15(2)24(14)17-3-5-22(26)18(9-17)11-27-19-4-6-23(28-12-19)20-10-21(20)25(30)31/h3-9,12,20-21,27,29H,10-11,13H2,1-2H3,(H,30,31)/t20-,21-/m0/s1
InChIKeyXIINNZPSLYXYGX-SFTDATJTSA-N
XLogP4.80
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.48
LogP ≤ 54.80
H-Bond Donors ≤ 53
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-(hydroxymethyl)-2,6-dimethylphenyl]phenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-[5-[[2-fluoro-5-[4-(hydroxymethyl)-2,6-dimethylphenyl]phenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid (CID 156596039) is trans-(1S,2S)-2-[5-[[2-fluoro-5-[4-(hydroxymethyl)-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-(hydroxymethyl)-2,6-dimethylphenyl]phenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-[5-[[2-fluoro-5-[4-(hydroxymethyl)-2,6-dimethylphenyl]phenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid is Cc1cc(CO)cc(C)c1-c1ccc(F)c(CNc2ccc([C@H]3C[C@@H]3C(=O)O)nc2)c1.
What is the InChIKey of trans-(1S,2S)-2-[5-[[2-fluoro-5-[4-(hydroxymethyl)-2,6-dimethylphenyl]phenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid?
The InChIKey is XIINNZPSLYXYGX-SFTDATJTSA-N. The full InChI is InChI=1S/C25H25FN2O3/c1-14-7-16(13-29)8-15(2)24(14)17-3-5-22(26)18(9-17)11-27-19-4-6-23(28-12-19)20-10-21(20)25(30)31/h3-9,12,20-21,27,29H,10-11,13H2,1-2H3,(H,30,31)/t20-,21-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[5-[[2-fluoro-5-[4-(hydroxymethyl)-2,6-dimethylphenyl]phenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid?
trans-(1S,2S)-2-[5-[[2-fluoro-5-[4-(hydroxymethyl)-2,6-dimethylphenyl]phenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid has a molecular weight of 420.48 g/mol, XLogP of 4.80, 7 rotatable bonds, 3 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-(hydroxymethyl)-2,6-dimethylphenyl]phenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 156596039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).