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

C20H17F2N5O3 — CID 146575863

IUPACN-[6-(2,4-difluorophenoxy)-5-[1-methyl-5-(methylamino)-6-oxopyridazin-3-yl]-3-pyridinyl]prop-2-enamide
SMILESC=CC(=O)Nc1cnc(Oc2ccc(F)cc2F)c(-c2cc(NC)c(=O)n(C)n2)c1
InChIInChI=1S/C20H17F2N5O3/c1-4-18(28)25-12-8-13(15-9-16(23-2)20(29)27(3)26-15)19(24-10-12)30-17-6-5-11(21)7-14(17)22/h4-10,23H,1H2,2-3H3,(H,25,28)
InChIKeyJMAYIJLMRYTQRD-UHFFFAOYSA-N
MW413.38 g/mol
LogP3.08
Rot. Bonds6

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

N-[6-(2,4-difluorophenoxy)-5-[1-methyl-5-(methylamino)-6-oxopyridazin-3-yl]-3-pyridinyl]prop-2-enamide (PubChem CID 146575863) has the molecular formula C20H17F2N5O3 and a molecular weight of 413.38 g/mol. Its IUPAC name is N-[6-(2,4-difluorophenoxy)-5-[1-methyl-5-(methylamino)-6-oxopyridazin-3-yl]-3-pyridinyl]prop-2-enamide.

Molecular Properties

Compound NameN-[6-(2,4-difluorophenoxy)-5-[1-methyl-5-(methylamino)-6-oxopyridazin-3-yl]-3-pyridinyl]prop-2-enamide
PubChem CID146575863
Molecular FormulaC20H17F2N5O3
Molecular Weight413.38 g/mol
Exact Mass413.13
IUPAC NameN-[6-(2,4-difluorophenoxy)-5-[1-methyl-5-(methylamino)-6-oxopyridazin-3-yl]-3-pyridinyl]prop-2-enamide
SMILESC=CC(=O)Nc1cnc(Oc2ccc(F)cc2F)c(-c2cc(NC)c(=O)n(C)n2)c1
InChIInChI=1S/C20H17F2N5O3/c1-4-18(28)25-12-8-13(15-9-16(23-2)20(29)27(3)26-15)19(24-10-12)30-17-6-5-11(21)7-14(17)22/h4-10,23H,1H2,2-3H3,(H,25,28)
InChIKeyJMAYIJLMRYTQRD-UHFFFAOYSA-N
XLogP3.08
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.38
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[6-(2,4-difluorophenoxy)-5-[1-methyl-5-(methylamino)-6-oxopyridazin-3-yl]-3-pyridinyl]prop-2-enamide?
The IUPAC name of N-[6-(2,4-difluorophenoxy)-5-[1-methyl-5-(methylamino)-6-oxopyridazin-3-yl]-3-pyridinyl]prop-2-enamide (CID 146575863) is N-[6-(2,4-difluorophenoxy)-5-[1-methyl-5-(methylamino)-6-oxopyridazin-3-yl]-3-pyridinyl]prop-2-enamide.
What is the SMILES notation for N-[6-(2,4-difluorophenoxy)-5-[1-methyl-5-(methylamino)-6-oxopyridazin-3-yl]-3-pyridinyl]prop-2-enamide?
The canonical SMILES for N-[6-(2,4-difluorophenoxy)-5-[1-methyl-5-(methylamino)-6-oxopyridazin-3-yl]-3-pyridinyl]prop-2-enamide is C=CC(=O)Nc1cnc(Oc2ccc(F)cc2F)c(-c2cc(NC)c(=O)n(C)n2)c1.
What is the InChIKey of N-[6-(2,4-difluorophenoxy)-5-[1-methyl-5-(methylamino)-6-oxopyridazin-3-yl]-3-pyridinyl]prop-2-enamide?
The InChIKey is JMAYIJLMRYTQRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N5O3/c1-4-18(28)25-12-8-13(15-9-16(23-2)20(29)27(3)26-15)19(24-10-12)30-17-6-5-11(21)7-14(17)22/h4-10,23H,1H2,2-3H3,(H,25,28).
What are the key properties of N-[6-(2,4-difluorophenoxy)-5-[1-methyl-5-(methylamino)-6-oxopyridazin-3-yl]-3-pyridinyl]prop-2-enamide?
N-[6-(2,4-difluorophenoxy)-5-[1-methyl-5-(methylamino)-6-oxopyridazin-3-yl]-3-pyridinyl]prop-2-enamide has a molecular weight of 413.38 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2,4-difluorophenoxy)-5-[1-methyl-5-(methylamino)-6-oxopyridazin-3-yl]-3-pyridinyl]prop-2-enamide is sourced from PubChem (CID 146575863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).