5-[3-ethoxy-4-(4-methylimidazol-1-yl)phenyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridin-2-amine

C25H25FN4O — CID 56676780

IUPAC5-[3-ethoxy-4-(4-methylimidazol-1-yl)phenyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridin-2-amine
SMILESCCOc1cc(-c2ccc(N[C@@H](C)c3ccc(F)cc3)nc2)ccc1-n1cnc(C)c1
InChIInChI=1S/C25H25FN4O/c1-4-31-24-13-20(7-11-23(24)30-15-17(2)28-16-30)21-8-12-25(27-14-21)29-18(3)19-5-9-22(26)10-6-19/h5-16,18H,4H2,1-3H3,(H,27,29)/t18-/m0/s1
InChIKeyJTOQQOUDTWWNBM-SFHVURJKSA-N
MW416.50 g/mol
LogP5.95
Rot. Bonds7

About 5-[3-ethoxy-4-(4-methylimidazol-1-yl)phenyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridin-2-amine

5-[3-ethoxy-4-(4-methylimidazol-1-yl)phenyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridin-2-amine (PubChem CID 56676780) has the molecular formula C25H25FN4O and a molecular weight of 416.50 g/mol. Its IUPAC name is 5-[3-ethoxy-4-(4-methylimidazol-1-yl)phenyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridin-2-amine.

Molecular Properties

Compound Name5-[3-ethoxy-4-(4-methylimidazol-1-yl)phenyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridin-2-amine
PubChem CID56676780
Molecular FormulaC25H25FN4O
Molecular Weight416.50 g/mol
Exact Mass416.20
IUPAC Name5-[3-ethoxy-4-(4-methylimidazol-1-yl)phenyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridin-2-amine
SMILESCCOc1cc(-c2ccc(N[C@@H](C)c3ccc(F)cc3)nc2)ccc1-n1cnc(C)c1
InChIInChI=1S/C25H25FN4O/c1-4-31-24-13-20(7-11-23(24)30-15-17(2)28-16-30)21-8-12-25(27-14-21)29-18(3)19-5-9-22(26)10-6-19/h5-16,18H,4H2,1-3H3,(H,27,29)/t18-/m0/s1
InChIKeyJTOQQOUDTWWNBM-SFHVURJKSA-N
XLogP5.95
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.50
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3-ethoxy-4-(4-methylimidazol-1-yl)phenyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridin-2-amine?
The IUPAC name of 5-[3-ethoxy-4-(4-methylimidazol-1-yl)phenyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridin-2-amine (CID 56676780) is 5-[3-ethoxy-4-(4-methylimidazol-1-yl)phenyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridin-2-amine.
What is the SMILES notation for 5-[3-ethoxy-4-(4-methylimidazol-1-yl)phenyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridin-2-amine?
The canonical SMILES for 5-[3-ethoxy-4-(4-methylimidazol-1-yl)phenyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridin-2-amine is CCOc1cc(-c2ccc(N[C@@H](C)c3ccc(F)cc3)nc2)ccc1-n1cnc(C)c1.
What is the InChIKey of 5-[3-ethoxy-4-(4-methylimidazol-1-yl)phenyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridin-2-amine?
The InChIKey is JTOQQOUDTWWNBM-SFHVURJKSA-N. The full InChI is InChI=1S/C25H25FN4O/c1-4-31-24-13-20(7-11-23(24)30-15-17(2)28-16-30)21-8-12-25(27-14-21)29-18(3)19-5-9-22(26)10-6-19/h5-16,18H,4H2,1-3H3,(H,27,29)/t18-/m0/s1.
What are the key properties of 5-[3-ethoxy-4-(4-methylimidazol-1-yl)phenyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridin-2-amine?
5-[3-ethoxy-4-(4-methylimidazol-1-yl)phenyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridin-2-amine has a molecular weight of 416.50 g/mol, XLogP of 5.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-ethoxy-4-(4-methylimidazol-1-yl)phenyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridin-2-amine is sourced from PubChem (CID 56676780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).