3-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]propanoic acid

C20H17ClFN3O2 — CID 58127275

IUPAC3-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]propanoic acid
SMILESO=C(O)CCc1cc(-c2cccc(NCc3cccc(F)c3)n2)c(Cl)cn1
InChIInChI=1S/C20H17ClFN3O2/c21-17-12-23-15(7-8-20(26)27)10-16(17)18-5-2-6-19(25-18)24-11-13-3-1-4-14(22)9-13/h1-6,9-10,12H,7-8,11H2,(H,24,25)(H,26,27)
InChIKeyPLMUUYRBXOWRSS-UHFFFAOYSA-N
MW385.83 g/mol
LogP4.57
Rot. Bonds7

About 3-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]propanoic acid

3-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]propanoic acid (PubChem CID 58127275) has the molecular formula C20H17ClFN3O2 and a molecular weight of 385.83 g/mol. Its IUPAC name is 3-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]propanoic acid.

Molecular Properties

Compound Name3-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]propanoic acid
PubChem CID58127275
Molecular FormulaC20H17ClFN3O2
Molecular Weight385.83 g/mol
Exact Mass385.10
IUPAC Name3-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]propanoic acid
SMILESO=C(O)CCc1cc(-c2cccc(NCc3cccc(F)c3)n2)c(Cl)cn1
InChIInChI=1S/C20H17ClFN3O2/c21-17-12-23-15(7-8-20(26)27)10-16(17)18-5-2-6-19(25-18)24-11-13-3-1-4-14(22)9-13/h1-6,9-10,12H,7-8,11H2,(H,24,25)(H,26,27)
InChIKeyPLMUUYRBXOWRSS-UHFFFAOYSA-N
XLogP4.57
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.83
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]propanoic acid?
The IUPAC name of 3-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]propanoic acid (CID 58127275) is 3-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]propanoic acid.
What is the SMILES notation for 3-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]propanoic acid?
The canonical SMILES for 3-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]propanoic acid is O=C(O)CCc1cc(-c2cccc(NCc3cccc(F)c3)n2)c(Cl)cn1.
What is the InChIKey of 3-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]propanoic acid?
The InChIKey is PLMUUYRBXOWRSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFN3O2/c21-17-12-23-15(7-8-20(26)27)10-16(17)18-5-2-6-19(25-18)24-11-13-3-1-4-14(22)9-13/h1-6,9-10,12H,7-8,11H2,(H,24,25)(H,26,27).
What are the key properties of 3-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]propanoic acid?
3-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]propanoic acid has a molecular weight of 385.83 g/mol, XLogP of 4.57, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]propanoic acid is sourced from PubChem (CID 58127275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).