(Z)-3-[4-(difluoromethoxy)phenyl]-N'-[2-(2,6-dimethylmorpholin-4-yl)-5-fluoro-4-pyridinyl]-4-iminobut-2-enimidamide

C22H24F3N5O2 — CID 169200883

IUPAC(Z)-3-[4-(difluoromethoxy)phenyl]-N'-[2-(2,6-dimethylmorpholin-4-yl)-5-fluoro-4-pyridinyl]-4-iminobut-2-enimidamide
SMILES[H]/N=C/C(=C\C(N)=N\c1cc(N2CC(C)OC(C)C2)ncc1F)c1ccc(OC(F)F)cc1
InChIInChI=1S/C22H24F3N5O2/c1-13-11-30(12-14(2)31-13)21-8-19(18(23)10-28-21)29-20(27)7-16(9-26)15-3-5-17(6-4-15)32-22(24)25/h3-10,13-14,22,26H,11-12H2,1-2H3,(H2,27,28,29)/b16-7+,26-9+
InChIKeyGZLKWPADTKZVHJ-PHYMRNELSA-N
MW447.46 g/mol
LogP4.16
Rot. Bonds7

About (Z)-3-[4-(difluoromethoxy)phenyl]-N'-[2-(2,6-dimethylmorpholin-4-yl)-5-fluoro-4-pyridinyl]-4-iminobut-2-enimidamide

(Z)-3-[4-(difluoromethoxy)phenyl]-N'-[2-(2,6-dimethylmorpholin-4-yl)-5-fluoro-4-pyridinyl]-4-iminobut-2-enimidamide (PubChem CID 169200883) has the molecular formula C22H24F3N5O2 and a molecular weight of 447.46 g/mol. Its IUPAC name is (Z)-3-[4-(difluoromethoxy)phenyl]-N'-[2-(2,6-dimethylmorpholin-4-yl)-5-fluoro-4-pyridinyl]-4-iminobut-2-enimidamide.

Molecular Properties

Compound Name(Z)-3-[4-(difluoromethoxy)phenyl]-N'-[2-(2,6-dimethylmorpholin-4-yl)-5-fluoro-4-pyridinyl]-4-iminobut-2-enimidamide
PubChem CID169200883
Molecular FormulaC22H24F3N5O2
Molecular Weight447.46 g/mol
Exact Mass447.19
IUPAC Name(Z)-3-[4-(difluoromethoxy)phenyl]-N'-[2-(2,6-dimethylmorpholin-4-yl)-5-fluoro-4-pyridinyl]-4-iminobut-2-enimidamide
SMILES[H]/N=C/C(=C\C(N)=N\c1cc(N2CC(C)OC(C)C2)ncc1F)c1ccc(OC(F)F)cc1
InChIInChI=1S/C22H24F3N5O2/c1-13-11-30(12-14(2)31-13)21-8-19(18(23)10-28-21)29-20(27)7-16(9-26)15-3-5-17(6-4-15)32-22(24)25/h3-10,13-14,22,26H,11-12H2,1-2H3,(H2,27,28,29)/b16-7+,26-9+
InChIKeyGZLKWPADTKZVHJ-PHYMRNELSA-N
XLogP4.16
TPSA96.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.46
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-[4-(dimethylamino)phenyl]-N'-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]-4-iminobut-2-enimidamide
CID 169200937
(E)-N'-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-fluoropyrimidin-4-yl]-4-imino-3-(5-methoxypyrimidin-2-yl)but-2-enimidamide
CID 169200618
(Z)-N'-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]-3-(2-fluoro-4-methoxyphenyl)-4-iminobut-2-enimidamide;molecular hydrogen
CID 169200791
1-[4-(difluoromethoxy)phenyl]-3-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]urea
CID 55702001
4-[4-(difluoromethoxy)phenyl]-6-[[2-(2,6-dimethylmorpholin-4-yl)-5-fluoropyrimidin-4-yl]amino]pyridazine-3-carboxylic acid
CID 176801035
N-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-fluoro-4-pyridinyl]-5-(4-ethoxyphenyl)pyridazin-3-amine
CID 169200751
4-(difluoromethoxy)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-fluoroaniline
CID 104957827
5-(2,6-dimethylmorpholin-4-yl)pyrazin-2-amine
CID 77459584
6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-propan-2-ylpyridine-3-carboxamide
CID 37319485
2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-methylpyridin-4-amine
CID 104957780
prop-2-ynyl 6-[(2S,6S)-2,6-dimethylmorpholin-4-yl]pyridine-3-carboxylate
CID 97311380
4-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]benzenecarboximidamide
CID 61299819

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-(difluoromethoxy)phenyl]-N'-[2-(2,6-dimethylmorpholin-4-yl)-5-fluoro-4-pyridinyl]-4-iminobut-2-enimidamide?
The IUPAC name of (Z)-3-[4-(difluoromethoxy)phenyl]-N'-[2-(2,6-dimethylmorpholin-4-yl)-5-fluoro-4-pyridinyl]-4-iminobut-2-enimidamide (CID 169200883) is (Z)-3-[4-(difluoromethoxy)phenyl]-N'-[2-(2,6-dimethylmorpholin-4-yl)-5-fluoro-4-pyridinyl]-4-iminobut-2-enimidamide.
What is the SMILES notation for (Z)-3-[4-(difluoromethoxy)phenyl]-N'-[2-(2,6-dimethylmorpholin-4-yl)-5-fluoro-4-pyridinyl]-4-iminobut-2-enimidamide?
The canonical SMILES for (Z)-3-[4-(difluoromethoxy)phenyl]-N'-[2-(2,6-dimethylmorpholin-4-yl)-5-fluoro-4-pyridinyl]-4-iminobut-2-enimidamide is [H]/N=C/C(=C\C(N)=N\c1cc(N2CC(C)OC(C)C2)ncc1F)c1ccc(OC(F)F)cc1.
What is the InChIKey of (Z)-3-[4-(difluoromethoxy)phenyl]-N'-[2-(2,6-dimethylmorpholin-4-yl)-5-fluoro-4-pyridinyl]-4-iminobut-2-enimidamide?
The InChIKey is GZLKWPADTKZVHJ-PHYMRNELSA-N. The full InChI is InChI=1S/C22H24F3N5O2/c1-13-11-30(12-14(2)31-13)21-8-19(18(23)10-28-21)29-20(27)7-16(9-26)15-3-5-17(6-4-15)32-22(24)25/h3-10,13-14,22,26H,11-12H2,1-2H3,(H2,27,28,29)/b16-7+,26-9+.
What are the key properties of (Z)-3-[4-(difluoromethoxy)phenyl]-N'-[2-(2,6-dimethylmorpholin-4-yl)-5-fluoro-4-pyridinyl]-4-iminobut-2-enimidamide?
(Z)-3-[4-(difluoromethoxy)phenyl]-N'-[2-(2,6-dimethylmorpholin-4-yl)-5-fluoro-4-pyridinyl]-4-iminobut-2-enimidamide has a molecular weight of 447.46 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-(difluoromethoxy)phenyl]-N'-[2-(2,6-dimethylmorpholin-4-yl)-5-fluoro-4-pyridinyl]-4-iminobut-2-enimidamide is sourced from PubChem (CID 169200883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).