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

C28H31FN2O4 — CID 156596038

IUPACtrans-(1S,2S)-2-[5-[[2-fluoro-5-[4-(2-hydroxy-2-methylpropoxy)-2,6-dimethylphenyl]phenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid
SMILESCc1cc(OCC(C)(C)O)cc(C)c1-c1ccc(F)c(CNc2ccc([C@H]3C[C@@H]3C(=O)O)nc2)c1
InChIInChI=1S/C28H31FN2O4/c1-16-9-21(35-15-28(3,4)34)10-17(2)26(16)18-5-7-24(29)19(11-18)13-30-20-6-8-25(31-14-20)22-12-23(22)27(32)33/h5-11,14,22-23,30,34H,12-13,15H2,1-4H3,(H,32,33)/t22-,23-/m0/s1
InChIKeyYGORWMCIYSHGJW-GOTSBHOMSA-N
MW478.56 g/mol
LogP5.45
Rot. Bonds9

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

trans-(1S,2S)-2-[5-[[2-fluoro-5-[4-(2-hydroxy-2-methylpropoxy)-2,6-dimethylphenyl]phenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid (PubChem CID 156596038) has the molecular formula C28H31FN2O4 and a molecular weight of 478.56 g/mol. Its IUPAC name is trans-(1S,2S)-2-[5-[[2-fluoro-5-[4-(2-hydroxy-2-methylpropoxy)-2,6-dimethylphenyl]phenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[5-[[2-fluoro-5-[4-(2-hydroxy-2-methylpropoxy)-2,6-dimethylphenyl]phenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid
PubChem CID156596038
Molecular FormulaC28H31FN2O4
Molecular Weight478.56 g/mol
Exact Mass478.23
IUPAC Nametrans-(1S,2S)-2-[5-[[2-fluoro-5-[4-(2-hydroxy-2-methylpropoxy)-2,6-dimethylphenyl]phenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid
SMILESCc1cc(OCC(C)(C)O)cc(C)c1-c1ccc(F)c(CNc2ccc([C@H]3C[C@@H]3C(=O)O)nc2)c1
InChIInChI=1S/C28H31FN2O4/c1-16-9-21(35-15-28(3,4)34)10-17(2)26(16)18-5-7-24(29)19(11-18)13-30-20-6-8-25(31-14-20)22-12-23(22)27(32)33/h5-11,14,22-23,30,34H,12-13,15H2,1-4H3,(H,32,33)/t22-,23-/m0/s1
InChIKeyYGORWMCIYSHGJW-GOTSBHOMSA-N
XLogP5.45
TPSA91.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.56
LogP ≤ 55.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze trans-(1S,2S)-2-[5-[[2-fluoro-5-[4-(2-hydroxy-2-methylpropoxy)-2,6-dimethylphenyl]phenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[5-[[2-fluoro-5-[4-(2-hydroxy-2-methylpropoxy)-2,6-dimethylphenyl]phenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-[5-[[2-fluoro-5-[4-(2-hydroxy-2-methylpropoxy)-2,6-dimethylphenyl]phenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid (CID 156596038) is trans-(1S,2S)-2-[5-[[2-fluoro-5-[4-(2-hydroxy-2-methylpropoxy)-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-(2-hydroxy-2-methylpropoxy)-2,6-dimethylphenyl]phenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-[5-[[2-fluoro-5-[4-(2-hydroxy-2-methylpropoxy)-2,6-dimethylphenyl]phenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid is Cc1cc(OCC(C)(C)O)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-(2-hydroxy-2-methylpropoxy)-2,6-dimethylphenyl]phenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid?
The InChIKey is YGORWMCIYSHGJW-GOTSBHOMSA-N. The full InChI is InChI=1S/C28H31FN2O4/c1-16-9-21(35-15-28(3,4)34)10-17(2)26(16)18-5-7-24(29)19(11-18)13-30-20-6-8-25(31-14-20)22-12-23(22)27(32)33/h5-11,14,22-23,30,34H,12-13,15H2,1-4H3,(H,32,33)/t22-,23-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[5-[[2-fluoro-5-[4-(2-hydroxy-2-methylpropoxy)-2,6-dimethylphenyl]phenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid?
trans-(1S,2S)-2-[5-[[2-fluoro-5-[4-(2-hydroxy-2-methylpropoxy)-2,6-dimethylphenyl]phenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid has a molecular weight of 478.56 g/mol, XLogP of 5.45, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[5-[[2-fluoro-5-[4-(2-hydroxy-2-methylpropoxy)-2,6-dimethylphenyl]phenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 156596038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).