trans-(1S,2S)-2-[5-[[5-(2,6-dimethylphenyl)-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid

C24H23FN2O2 — CID 156596058

IUPACtrans-(1S,2S)-2-[5-[[5-(2,6-dimethylphenyl)-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid
SMILESCc1cccc(C)c1-c1ccc(F)c(CNc2ccc([C@H]3C[C@@H]3C(=O)O)nc2)c1
InChIInChI=1S/C24H23FN2O2/c1-14-4-3-5-15(2)23(14)16-6-8-21(25)17(10-16)12-26-18-7-9-22(27-13-18)19-11-20(19)24(28)29/h3-10,13,19-20,26H,11-12H2,1-2H3,(H,28,29)/t19-,20-/m0/s1
InChIKeyOKFOEZMDZPOFRQ-PMACEKPBSA-N
MW390.46 g/mol
LogP5.30
Rot. Bonds6

About trans-(1S,2S)-2-[5-[[5-(2,6-dimethylphenyl)-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid

trans-(1S,2S)-2-[5-[[5-(2,6-dimethylphenyl)-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid (PubChem CID 156596058) has the molecular formula C24H23FN2O2 and a molecular weight of 390.46 g/mol. Its IUPAC name is trans-(1S,2S)-2-[5-[[5-(2,6-dimethylphenyl)-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[5-[[5-(2,6-dimethylphenyl)-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid
PubChem CID156596058
Molecular FormulaC24H23FN2O2
Molecular Weight390.46 g/mol
Exact Mass390.17
IUPAC Nametrans-(1S,2S)-2-[5-[[5-(2,6-dimethylphenyl)-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid
SMILESCc1cccc(C)c1-c1ccc(F)c(CNc2ccc([C@H]3C[C@@H]3C(=O)O)nc2)c1
InChIInChI=1S/C24H23FN2O2/c1-14-4-3-5-15(2)23(14)16-6-8-21(25)17(10-16)12-26-18-7-9-22(27-13-18)19-11-20(19)24(28)29/h3-10,13,19-20,26H,11-12H2,1-2H3,(H,28,29)/t19-,20-/m0/s1
InChIKeyOKFOEZMDZPOFRQ-PMACEKPBSA-N
XLogP5.30
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.46
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[5-[[5-(2,6-dimethylphenyl)-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-[5-[[5-(2,6-dimethylphenyl)-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid (CID 156596058) is trans-(1S,2S)-2-[5-[[5-(2,6-dimethylphenyl)-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-[5-[[5-(2,6-dimethylphenyl)-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-[5-[[5-(2,6-dimethylphenyl)-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid is Cc1cccc(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-[[5-(2,6-dimethylphenyl)-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid?
The InChIKey is OKFOEZMDZPOFRQ-PMACEKPBSA-N. The full InChI is InChI=1S/C24H23FN2O2/c1-14-4-3-5-15(2)23(14)16-6-8-21(25)17(10-16)12-26-18-7-9-22(27-13-18)19-11-20(19)24(28)29/h3-10,13,19-20,26H,11-12H2,1-2H3,(H,28,29)/t19-,20-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[5-[[5-(2,6-dimethylphenyl)-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid?
trans-(1S,2S)-2-[5-[[5-(2,6-dimethylphenyl)-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid has a molecular weight of 390.46 g/mol, XLogP of 5.30, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[5-[[5-(2,6-dimethylphenyl)-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 156596058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).