N-[5-(2,4-difluorophenoxy)-4-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]-2-pyridinyl]prop-2-enamide

C21H18F2N4O3 — CID 146575549

IUPACN-[5-(2,4-difluorophenoxy)-4-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]-2-pyridinyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(-c2cc(NC)c(=O)n(C)c2)c(Oc2ccc(F)cc2F)cn1
InChIInChI=1S/C21H18F2N4O3/c1-4-20(28)26-19-9-14(12-7-16(24-2)21(29)27(3)11-12)18(10-25-19)30-17-6-5-13(22)8-15(17)23/h4-11,24H,1H2,2-3H3,(H,25,26,28)
InChIKeyXEGUXCDFTCKYCJ-UHFFFAOYSA-N
MW412.40 g/mol
LogP3.68
Rot. Bonds6

About N-[5-(2,4-difluorophenoxy)-4-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]-2-pyridinyl]prop-2-enamide

N-[5-(2,4-difluorophenoxy)-4-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]-2-pyridinyl]prop-2-enamide (PubChem CID 146575549) has the molecular formula C21H18F2N4O3 and a molecular weight of 412.40 g/mol. Its IUPAC name is N-[5-(2,4-difluorophenoxy)-4-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]-2-pyridinyl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-(2,4-difluorophenoxy)-4-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]-2-pyridinyl]prop-2-enamide
PubChem CID146575549
Molecular FormulaC21H18F2N4O3
Molecular Weight412.40 g/mol
Exact Mass412.13
IUPAC NameN-[5-(2,4-difluorophenoxy)-4-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]-2-pyridinyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(-c2cc(NC)c(=O)n(C)c2)c(Oc2ccc(F)cc2F)cn1
InChIInChI=1S/C21H18F2N4O3/c1-4-20(28)26-19-9-14(12-7-16(24-2)21(29)27(3)11-12)18(10-25-19)30-17-6-5-13(22)8-15(17)23/h4-11,24H,1H2,2-3H3,(H,25,26,28)
InChIKeyXEGUXCDFTCKYCJ-UHFFFAOYSA-N
XLogP3.68
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-(2,4-difluorophenoxy)-4-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]-2-pyridinyl]prop-2-enamide?
The IUPAC name of N-[5-(2,4-difluorophenoxy)-4-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]-2-pyridinyl]prop-2-enamide (CID 146575549) is N-[5-(2,4-difluorophenoxy)-4-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]-2-pyridinyl]prop-2-enamide.
What is the SMILES notation for N-[5-(2,4-difluorophenoxy)-4-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]-2-pyridinyl]prop-2-enamide?
The canonical SMILES for N-[5-(2,4-difluorophenoxy)-4-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]-2-pyridinyl]prop-2-enamide is C=CC(=O)Nc1cc(-c2cc(NC)c(=O)n(C)c2)c(Oc2ccc(F)cc2F)cn1.
What is the InChIKey of N-[5-(2,4-difluorophenoxy)-4-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]-2-pyridinyl]prop-2-enamide?
The InChIKey is XEGUXCDFTCKYCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N4O3/c1-4-20(28)26-19-9-14(12-7-16(24-2)21(29)27(3)11-12)18(10-25-19)30-17-6-5-13(22)8-15(17)23/h4-11,24H,1H2,2-3H3,(H,25,26,28).
What are the key properties of N-[5-(2,4-difluorophenoxy)-4-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]-2-pyridinyl]prop-2-enamide?
N-[5-(2,4-difluorophenoxy)-4-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]-2-pyridinyl]prop-2-enamide has a molecular weight of 412.40 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2,4-difluorophenoxy)-4-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]-2-pyridinyl]prop-2-enamide is sourced from PubChem (CID 146575549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).