5-[4-[2-[[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]amino]prop-2-enyl]phenyl]-3-(1-ethoxyethenyl)-N-methylpyridin-2-amine

C27H30F2N4O — CID 166877080

IUPAC5-[4-[2-[[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]amino]prop-2-enyl]phenyl]-3-(1-ethoxyethenyl)-N-methylpyridin-2-amine
SMILESC=C(Cc1ccc(-c2cnc(NC)c(C(=C)OCC)c2)cc1)Nc1cnc(C)c(C(C)(F)F)c1
InChIInChI=1S/C27H30F2N4O/c1-7-34-19(4)24-13-22(15-32-26(24)30-6)21-10-8-20(9-11-21)12-17(2)33-23-14-25(27(5,28)29)18(3)31-16-23/h8-11,13-16,33H,2,4,7,12H2,1,3,5-6H3,(H,30,32)
InChIKeyJAKLUWLBJIEJQQ-UHFFFAOYSA-N
MW464.56 g/mol
LogP6.78
Rot. Bonds10

About 5-[4-[2-[[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]amino]prop-2-enyl]phenyl]-3-(1-ethoxyethenyl)-N-methylpyridin-2-amine

5-[4-[2-[[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]amino]prop-2-enyl]phenyl]-3-(1-ethoxyethenyl)-N-methylpyridin-2-amine (PubChem CID 166877080) has the molecular formula C27H30F2N4O and a molecular weight of 464.56 g/mol. Its IUPAC name is 5-[4-[2-[[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]amino]prop-2-enyl]phenyl]-3-(1-ethoxyethenyl)-N-methylpyridin-2-amine.

Molecular Properties

Compound Name5-[4-[2-[[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]amino]prop-2-enyl]phenyl]-3-(1-ethoxyethenyl)-N-methylpyridin-2-amine
PubChem CID166877080
Molecular FormulaC27H30F2N4O
Molecular Weight464.56 g/mol
Exact Mass464.24
IUPAC Name5-[4-[2-[[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]amino]prop-2-enyl]phenyl]-3-(1-ethoxyethenyl)-N-methylpyridin-2-amine
SMILESC=C(Cc1ccc(-c2cnc(NC)c(C(=C)OCC)c2)cc1)Nc1cnc(C)c(C(C)(F)F)c1
InChIInChI=1S/C27H30F2N4O/c1-7-34-19(4)24-13-22(15-32-26(24)30-6)21-10-8-20(9-11-21)12-17(2)33-23-14-25(27(5,28)29)18(3)31-16-23/h8-11,13-16,33H,2,4,7,12H2,1,3,5-6H3,(H,30,32)
InChIKeyJAKLUWLBJIEJQQ-UHFFFAOYSA-N
XLogP6.78
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.56
LogP ≤ 56.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]amino]prop-2-enyl]phenyl]-3-(1-ethoxyethenyl)-N-methylpyridin-2-amine?
The IUPAC name of 5-[4-[2-[[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]amino]prop-2-enyl]phenyl]-3-(1-ethoxyethenyl)-N-methylpyridin-2-amine (CID 166877080) is 5-[4-[2-[[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]amino]prop-2-enyl]phenyl]-3-(1-ethoxyethenyl)-N-methylpyridin-2-amine.
What is the SMILES notation for 5-[4-[2-[[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]amino]prop-2-enyl]phenyl]-3-(1-ethoxyethenyl)-N-methylpyridin-2-amine?
The canonical SMILES for 5-[4-[2-[[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]amino]prop-2-enyl]phenyl]-3-(1-ethoxyethenyl)-N-methylpyridin-2-amine is C=C(Cc1ccc(-c2cnc(NC)c(C(=C)OCC)c2)cc1)Nc1cnc(C)c(C(C)(F)F)c1.
What is the InChIKey of 5-[4-[2-[[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]amino]prop-2-enyl]phenyl]-3-(1-ethoxyethenyl)-N-methylpyridin-2-amine?
The InChIKey is JAKLUWLBJIEJQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N4O/c1-7-34-19(4)24-13-22(15-32-26(24)30-6)21-10-8-20(9-11-21)12-17(2)33-23-14-25(27(5,28)29)18(3)31-16-23/h8-11,13-16,33H,2,4,7,12H2,1,3,5-6H3,(H,30,32).
What are the key properties of 5-[4-[2-[[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]amino]prop-2-enyl]phenyl]-3-(1-ethoxyethenyl)-N-methylpyridin-2-amine?
5-[4-[2-[[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]amino]prop-2-enyl]phenyl]-3-(1-ethoxyethenyl)-N-methylpyridin-2-amine has a molecular weight of 464.56 g/mol, XLogP of 6.78, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-[[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]amino]prop-2-enyl]phenyl]-3-(1-ethoxyethenyl)-N-methylpyridin-2-amine is sourced from PubChem (CID 166877080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).