4-[4-[3-[1-[(3,5-difluorophenyl)methylamino]ethenyl]-2-methylphenoxy]-2-pyridinyl]-N,N-dimethyl-1,2-dihydropyridin-2-amine

C28H28F2N4O — CID 171635751

IUPAC4-[4-[3-[1-[(3,5-difluorophenyl)methylamino]ethenyl]-2-methylphenoxy]-2-pyridinyl]-N,N-dimethyl-1,2-dihydropyridin-2-amine
SMILESC=C(NCc1cc(F)cc(F)c1)c1cccc(Oc2ccnc(C3=CC(N(C)C)NC=C3)c2)c1C
InChIInChI=1S/C28H28F2N4O/c1-18-25(19(2)33-17-20-12-22(29)15-23(30)13-20)6-5-7-27(18)35-24-9-11-31-26(16-24)21-8-10-32-28(14-21)34(3)4/h5-16,28,32-33H,2,17H2,1,3-4H3
InChIKeyUKNXNERGPGPULF-UHFFFAOYSA-N
MW474.56 g/mol
LogP5.61
Rot. Bonds8

About 4-[4-[3-[1-[(3,5-difluorophenyl)methylamino]ethenyl]-2-methylphenoxy]-2-pyridinyl]-N,N-dimethyl-1,2-dihydropyridin-2-amine

4-[4-[3-[1-[(3,5-difluorophenyl)methylamino]ethenyl]-2-methylphenoxy]-2-pyridinyl]-N,N-dimethyl-1,2-dihydropyridin-2-amine (PubChem CID 171635751) has the molecular formula C28H28F2N4O and a molecular weight of 474.56 g/mol. Its IUPAC name is 4-[4-[3-[1-[(3,5-difluorophenyl)methylamino]ethenyl]-2-methylphenoxy]-2-pyridinyl]-N,N-dimethyl-1,2-dihydropyridin-2-amine.

Molecular Properties

Compound Name4-[4-[3-[1-[(3,5-difluorophenyl)methylamino]ethenyl]-2-methylphenoxy]-2-pyridinyl]-N,N-dimethyl-1,2-dihydropyridin-2-amine
PubChem CID171635751
Molecular FormulaC28H28F2N4O
Molecular Weight474.56 g/mol
Exact Mass474.22
IUPAC Name4-[4-[3-[1-[(3,5-difluorophenyl)methylamino]ethenyl]-2-methylphenoxy]-2-pyridinyl]-N,N-dimethyl-1,2-dihydropyridin-2-amine
SMILESC=C(NCc1cc(F)cc(F)c1)c1cccc(Oc2ccnc(C3=CC(N(C)C)NC=C3)c2)c1C
InChIInChI=1S/C28H28F2N4O/c1-18-25(19(2)33-17-20-12-22(29)15-23(30)13-20)6-5-7-27(18)35-24-9-11-31-26(16-24)21-8-10-32-28(14-21)34(3)4/h5-16,28,32-33H,2,17H2,1,3-4H3
InChIKeyUKNXNERGPGPULF-UHFFFAOYSA-N
XLogP5.61
TPSA49.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.56
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[1-[(3,5-difluorophenyl)methylamino]ethenyl]-2-methylphenoxy]-2-pyridinyl]-N,N-dimethyl-1,2-dihydropyridin-2-amine?
The IUPAC name of 4-[4-[3-[1-[(3,5-difluorophenyl)methylamino]ethenyl]-2-methylphenoxy]-2-pyridinyl]-N,N-dimethyl-1,2-dihydropyridin-2-amine (CID 171635751) is 4-[4-[3-[1-[(3,5-difluorophenyl)methylamino]ethenyl]-2-methylphenoxy]-2-pyridinyl]-N,N-dimethyl-1,2-dihydropyridin-2-amine.
What is the SMILES notation for 4-[4-[3-[1-[(3,5-difluorophenyl)methylamino]ethenyl]-2-methylphenoxy]-2-pyridinyl]-N,N-dimethyl-1,2-dihydropyridin-2-amine?
The canonical SMILES for 4-[4-[3-[1-[(3,5-difluorophenyl)methylamino]ethenyl]-2-methylphenoxy]-2-pyridinyl]-N,N-dimethyl-1,2-dihydropyridin-2-amine is C=C(NCc1cc(F)cc(F)c1)c1cccc(Oc2ccnc(C3=CC(N(C)C)NC=C3)c2)c1C.
What is the InChIKey of 4-[4-[3-[1-[(3,5-difluorophenyl)methylamino]ethenyl]-2-methylphenoxy]-2-pyridinyl]-N,N-dimethyl-1,2-dihydropyridin-2-amine?
The InChIKey is UKNXNERGPGPULF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N4O/c1-18-25(19(2)33-17-20-12-22(29)15-23(30)13-20)6-5-7-27(18)35-24-9-11-31-26(16-24)21-8-10-32-28(14-21)34(3)4/h5-16,28,32-33H,2,17H2,1,3-4H3.
What are the key properties of 4-[4-[3-[1-[(3,5-difluorophenyl)methylamino]ethenyl]-2-methylphenoxy]-2-pyridinyl]-N,N-dimethyl-1,2-dihydropyridin-2-amine?
4-[4-[3-[1-[(3,5-difluorophenyl)methylamino]ethenyl]-2-methylphenoxy]-2-pyridinyl]-N,N-dimethyl-1,2-dihydropyridin-2-amine has a molecular weight of 474.56 g/mol, XLogP of 5.61, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[1-[(3,5-difluorophenyl)methylamino]ethenyl]-2-methylphenoxy]-2-pyridinyl]-N,N-dimethyl-1,2-dihydropyridin-2-amine is sourced from PubChem (CID 171635751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).