(5E,6E)-5-[amino-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]methylidene]-6-(1-aminoethylidene)-1-methyl-3-morpholin-4-ylpyridin-2-one

C22H28F3N5O2 — CID 170027576

IUPAC(5E,6E)-5-[amino-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]methylidene]-6-(1-aminoethylidene)-1-methyl-3-morpholin-4-ylpyridin-2-one
SMILESC/C(N)=c1/c(=C(\N)N[C@H](C)c2cccc(C(F)F)c2F)cc(N2CCOCC2)c(=O)n1C
InChIInChI=1S/C22H28F3N5O2/c1-12(26)19-16(11-17(22(31)29(19)3)30-7-9-32-10-8-30)21(27)28-13(2)14-5-4-6-15(18(14)23)20(24)25/h4-6,11,13,20,28H,7-10,26-27H2,1-3H3/b19-12+,21-16+/t13-/m1/s1
InChIKeyJDIVQYMBGOPLAL-JVTTWACGSA-N
MW451.49 g/mol
LogP0.76
Rot. Bonds5

About (5E,6E)-5-[amino-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]methylidene]-6-(1-aminoethylidene)-1-methyl-3-morpholin-4-ylpyridin-2-one

(5E,6E)-5-[amino-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]methylidene]-6-(1-aminoethylidene)-1-methyl-3-morpholin-4-ylpyridin-2-one (PubChem CID 170027576) has the molecular formula C22H28F3N5O2 and a molecular weight of 451.49 g/mol. Its IUPAC name is (5E,6E)-5-[amino-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]methylidene]-6-(1-aminoethylidene)-1-methyl-3-morpholin-4-ylpyridin-2-one.

Molecular Properties

Compound Name(5E,6E)-5-[amino-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]methylidene]-6-(1-aminoethylidene)-1-methyl-3-morpholin-4-ylpyridin-2-one
PubChem CID170027576
Molecular FormulaC22H28F3N5O2
Molecular Weight451.49 g/mol
Exact Mass451.22
IUPAC Name(5E,6E)-5-[amino-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]methylidene]-6-(1-aminoethylidene)-1-methyl-3-morpholin-4-ylpyridin-2-one
SMILESC/C(N)=c1/c(=C(\N)N[C@H](C)c2cccc(C(F)F)c2F)cc(N2CCOCC2)c(=O)n1C
InChIInChI=1S/C22H28F3N5O2/c1-12(26)19-16(11-17(22(31)29(19)3)30-7-9-32-10-8-30)21(27)28-13(2)14-5-4-6-15(18(14)23)20(24)25/h4-6,11,13,20,28H,7-10,26-27H2,1-3H3/b19-12+,21-16+/t13-/m1/s1
InChIKeyJDIVQYMBGOPLAL-JVTTWACGSA-N
XLogP0.76
TPSA98.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.49
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (5E,6E)-5-[amino-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]methylidene]-6-(1-aminoethylidene)-1-methyl-3-morpholin-4-ylpyridin-2-one with MolForge

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Related Compounds

2-(4-amino-3-butyl-5-morpholin-4-yl-2,6-dioxopyrimidin-1-yl)-N-(1-phenylethyl)acetamide
CID 4221772
2-[3-((S)-2-Morpholin-4-yl-acetylamino)-2-oxo-6-phenyl-2H-pyridin-1-yl]-N-(3,3,3-trifluoro-1-isopropyl-2-oxo-propyl)-acetamide
CID 10481845
2-[(R)-3-(2-Morpholin-4-yl-ethyl)-2,4,8-trioxo-6-phenyl-2,3,4,8-tetrahydro-1H-pyrido[3,4-d]pyrimidin-7-yl]-N-(3,3,3-trifluoro-1-isopropyl-2-oxo-propyl)-acetamide
CID 10793294
2-[(R)-3-(2-Ethoxy-ethyl)-2,4,8-trioxo-6-phenyl-2,3,4,8-tetrahydro-1H-pyrido[3,4-d]pyrimidin-7-yl]-N-(3,3,3-trifluoro-1-isopropyl-2-oxo-propyl)-acetamide
CID 10816188
N-[1-(4-fluorophenyl)ethyl]-2-morpholin-4-ylacetamide
CID 4884814
US20230348424, Example 232
CID 169126739
US20230348424, Example 48
CID 169126789
US20230348424, Example 81
CID 169126841
US20230348424, Example 47
CID 169127016
2-[4-amino-5-(2-morpholin-4-ylethylamino)-2,6-dioxo-3-propylpyrimidin-1-yl]-N-benzylacetamide
CID 3907921
N-(1-morpholin-4-yl-1-phenylpropan-2-yl)-3-(trifluoromethyl)benzamide
CID 4267002
2-(4-benzhydrylpiperazin-1-yl)-N-(2-methoxyethylcarbamoyl)acetamide
CID 4832673

Frequently Asked Questions

What is the IUPAC name of (5E,6E)-5-[amino-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]methylidene]-6-(1-aminoethylidene)-1-methyl-3-morpholin-4-ylpyridin-2-one?
The IUPAC name of (5E,6E)-5-[amino-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]methylidene]-6-(1-aminoethylidene)-1-methyl-3-morpholin-4-ylpyridin-2-one (CID 170027576) is (5E,6E)-5-[amino-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]methylidene]-6-(1-aminoethylidene)-1-methyl-3-morpholin-4-ylpyridin-2-one.
What is the SMILES notation for (5E,6E)-5-[amino-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]methylidene]-6-(1-aminoethylidene)-1-methyl-3-morpholin-4-ylpyridin-2-one?
The canonical SMILES for (5E,6E)-5-[amino-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]methylidene]-6-(1-aminoethylidene)-1-methyl-3-morpholin-4-ylpyridin-2-one is C/C(N)=c1/c(=C(\N)N[C@H](C)c2cccc(C(F)F)c2F)cc(N2CCOCC2)c(=O)n1C.
What is the InChIKey of (5E,6E)-5-[amino-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]methylidene]-6-(1-aminoethylidene)-1-methyl-3-morpholin-4-ylpyridin-2-one?
The InChIKey is JDIVQYMBGOPLAL-JVTTWACGSA-N. The full InChI is InChI=1S/C22H28F3N5O2/c1-12(26)19-16(11-17(22(31)29(19)3)30-7-9-32-10-8-30)21(27)28-13(2)14-5-4-6-15(18(14)23)20(24)25/h4-6,11,13,20,28H,7-10,26-27H2,1-3H3/b19-12+,21-16+/t13-/m1/s1.
What are the key properties of (5E,6E)-5-[amino-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]methylidene]-6-(1-aminoethylidene)-1-methyl-3-morpholin-4-ylpyridin-2-one?
(5E,6E)-5-[amino-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]methylidene]-6-(1-aminoethylidene)-1-methyl-3-morpholin-4-ylpyridin-2-one has a molecular weight of 451.49 g/mol, XLogP of 0.76, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5E,6E)-5-[amino-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]methylidene]-6-(1-aminoethylidene)-1-methyl-3-morpholin-4-ylpyridin-2-one is sourced from PubChem (CID 170027576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).