(3E)-3-[5-[3-[[5-chloro-2-(methylamino)-3-pyridinyl]amino]-2,6-difluorophenyl]-1-ethenylpyrazin-2-ylidene]butan-2-one

C22H20ClF2N5O — CID 164594647

IUPAC(3E)-3-[5-[3-[[5-chloro-2-(methylamino)-3-pyridinyl]amino]-2,6-difluorophenyl]-1-ethenylpyrazin-2-ylidene]butan-2-one
SMILESC=CN1C=C(c2c(F)ccc(Nc3cc(Cl)cnc3NC)c2F)N=C/C1=C(/C)C(C)=O
InChIInChI=1S/C22H20ClF2N5O/c1-5-30-11-18(27-10-19(30)12(2)13(3)31)20-15(24)6-7-16(21(20)25)29-17-8-14(23)9-28-22(17)26-4/h5-11,29H,1H2,2-4H3,(H,26,28)/b19-12+
InChIKeyXPZMJFKALCQLQN-XDHOZWIPSA-N
MW443.89 g/mol
LogP5.49
Rot. Bonds6

About (3E)-3-[5-[3-[[5-chloro-2-(methylamino)-3-pyridinyl]amino]-2,6-difluorophenyl]-1-ethenylpyrazin-2-ylidene]butan-2-one

(3E)-3-[5-[3-[[5-chloro-2-(methylamino)-3-pyridinyl]amino]-2,6-difluorophenyl]-1-ethenylpyrazin-2-ylidene]butan-2-one (PubChem CID 164594647) has the molecular formula C22H20ClF2N5O and a molecular weight of 443.89 g/mol. Its IUPAC name is (3E)-3-[5-[3-[[5-chloro-2-(methylamino)-3-pyridinyl]amino]-2,6-difluorophenyl]-1-ethenylpyrazin-2-ylidene]butan-2-one.

Molecular Properties

Compound Name(3E)-3-[5-[3-[[5-chloro-2-(methylamino)-3-pyridinyl]amino]-2,6-difluorophenyl]-1-ethenylpyrazin-2-ylidene]butan-2-one
PubChem CID164594647
Molecular FormulaC22H20ClF2N5O
Molecular Weight443.89 g/mol
Exact Mass443.13
IUPAC Name(3E)-3-[5-[3-[[5-chloro-2-(methylamino)-3-pyridinyl]amino]-2,6-difluorophenyl]-1-ethenylpyrazin-2-ylidene]butan-2-one
SMILESC=CN1C=C(c2c(F)ccc(Nc3cc(Cl)cnc3NC)c2F)N=C/C1=C(/C)C(C)=O
InChIInChI=1S/C22H20ClF2N5O/c1-5-30-11-18(27-10-19(30)12(2)13(3)31)20-15(24)6-7-16(21(20)25)29-17-8-14(23)9-28-22(17)26-4/h5-11,29H,1H2,2-4H3,(H,26,28)/b19-12+
InChIKeyXPZMJFKALCQLQN-XDHOZWIPSA-N
XLogP5.49
TPSA69.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.89
LogP ≤ 55.49
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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Related Compounds

5-chloro-N-[3-[(5E)-4-ethenyl-5-(3-oxobutan-2-ylidene)pyrazin-2-yl]-2,4-difluorophenyl]-2-methylpyridine-3-sulfonamide;ethane
CID 164594438
5-chloro-N-[3-[(5E)-4-ethenyl-5-(3-oxobutan-2-ylidene)pyrazin-2-yl]-2,4-difluorophenyl]-2-methylpyridine-3-sulfonamide
CID 164594439
3-[(5E)-4-ethenyl-5-[1-(1H-imidazol-2-yl)ethylidene]pyrazin-2-yl]-2,4-difluoro-N-methylaniline;5-fluoro-2-methoxy-3-methylpyridine;formaldehyde
CID 164594821
5-chloro-2-methoxy-3-methylpyridine;ethene;3-[(6E)-1-ethenyl-6-[1-[methyl-[(Z)-prop-2-enylideneamino]amino]ethylidene]-3-pyridinyl]-2,4-difluoro-N-methylaniline;formaldehyde
CID 164593866
(3E)-3-[(5S)-5-[6-chloro-2-fluoro-3-[[5-fluoro-2-(methylamino)-3-pyridinyl]amino]phenyl]-1-methylpiperidin-2-ylidene]butan-2-one;ethane;formaldehyde
CID 164594723
2-chloro-3-[(6E)-1-ethenyl-6-[1-(1H-imidazol-2-yl)ethylidene]-3-pyridinyl]-4-fluoro-N-methylaniline;5-chloro-2-methoxy-3-methylpyridine;formaldehyde
CID 164594159
5-chloro-N-[4-chloro-3-[(6Z,8E)-1-ethenyl-8-(3-oxobutan-2-ylidene)-2,3-dihydroazocin-5-yl]-2-fluorophenyl]-2-methylpyridine-3-sulfonamide
CID 164593843
[2-[(3,5-dichloro-2-pyridinyl)amino]-5-fluorophenyl]-methylcarbamic acid
CID 146264641
5-chloro-6-(ethenylamino)-4-(2-fluoro-4-methylanilino)pyridine-3-carboxylic acid
CID 143414643
5-chloro-N-(2,6-difluorophenyl)-3-fluoropyridin-2-amine
CID 79727964
5-chloro-2-N-(2,6-difluoro-3-methylphenyl)pyridine-2,3-diamine
CID 82815662
N-(5-chloro-2-methylphenyl)-3-fluoro-2-(methylamino)pyridine-4-carboxamide
CID 105383965

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[5-[3-[[5-chloro-2-(methylamino)-3-pyridinyl]amino]-2,6-difluorophenyl]-1-ethenylpyrazin-2-ylidene]butan-2-one?
The IUPAC name of (3E)-3-[5-[3-[[5-chloro-2-(methylamino)-3-pyridinyl]amino]-2,6-difluorophenyl]-1-ethenylpyrazin-2-ylidene]butan-2-one (CID 164594647) is (3E)-3-[5-[3-[[5-chloro-2-(methylamino)-3-pyridinyl]amino]-2,6-difluorophenyl]-1-ethenylpyrazin-2-ylidene]butan-2-one.
What is the SMILES notation for (3E)-3-[5-[3-[[5-chloro-2-(methylamino)-3-pyridinyl]amino]-2,6-difluorophenyl]-1-ethenylpyrazin-2-ylidene]butan-2-one?
The canonical SMILES for (3E)-3-[5-[3-[[5-chloro-2-(methylamino)-3-pyridinyl]amino]-2,6-difluorophenyl]-1-ethenylpyrazin-2-ylidene]butan-2-one is C=CN1C=C(c2c(F)ccc(Nc3cc(Cl)cnc3NC)c2F)N=C/C1=C(/C)C(C)=O.
What is the InChIKey of (3E)-3-[5-[3-[[5-chloro-2-(methylamino)-3-pyridinyl]amino]-2,6-difluorophenyl]-1-ethenylpyrazin-2-ylidene]butan-2-one?
The InChIKey is XPZMJFKALCQLQN-XDHOZWIPSA-N. The full InChI is InChI=1S/C22H20ClF2N5O/c1-5-30-11-18(27-10-19(30)12(2)13(3)31)20-15(24)6-7-16(21(20)25)29-17-8-14(23)9-28-22(17)26-4/h5-11,29H,1H2,2-4H3,(H,26,28)/b19-12+.
What are the key properties of (3E)-3-[5-[3-[[5-chloro-2-(methylamino)-3-pyridinyl]amino]-2,6-difluorophenyl]-1-ethenylpyrazin-2-ylidene]butan-2-one?
(3E)-3-[5-[3-[[5-chloro-2-(methylamino)-3-pyridinyl]amino]-2,6-difluorophenyl]-1-ethenylpyrazin-2-ylidene]butan-2-one has a molecular weight of 443.89 g/mol, XLogP of 5.49, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[5-[3-[[5-chloro-2-(methylamino)-3-pyridinyl]amino]-2,6-difluorophenyl]-1-ethenylpyrazin-2-ylidene]butan-2-one is sourced from PubChem (CID 164594647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).