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

C28H30Cl2FN5O3 — CID 164594159

IUPAC2-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
SMILESC=CN1C=C(c2c(F)ccc(NC)c2Cl)C=C/C1=C(/C)c1ncc[nH]1.C=O.C=O.COc1ncc(Cl)cc1C
InChIInChI=1S/C19H18ClFN4.C7H8ClNO.2CH2O/c1-4-25-11-13(17-14(21)6-7-15(22-3)18(17)20)5-8-16(25)12(2)19-23-9-10-24-19;1-5-3-6(8)4-9-7(5)10-2;2*1-2/h4-11,22H,1H2,2-3H3,(H,23,24);3-4H,1-2H3;2*1H2/b16-12+;;;
InChIKeyBWCOBJMOVFWTGQ-SYBKDYESSA-N
MW574.48 g/mol
LogP6.71
Rot. Bonds5

About 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

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 (PubChem CID 164594159) has the molecular formula C28H30Cl2FN5O3 and a molecular weight of 574.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID164594159
Molecular FormulaC28H30Cl2FN5O3
Molecular Weight574.48 g/mol
Exact Mass573.17
IUPAC Name2-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
SMILESC=CN1C=C(c2c(F)ccc(NC)c2Cl)C=C/C1=C(/C)c1ncc[nH]1.C=O.C=O.COc1ncc(Cl)cc1C
InChIInChI=1S/C19H18ClFN4.C7H8ClNO.2CH2O/c1-4-25-11-13(17-14(21)6-7-15(22-3)18(17)20)5-8-16(25)12(2)19-23-9-10-24-19;1-5-3-6(8)4-9-7(5)10-2;2*1-2/h4-11,22H,1H2,2-3H3,(H,23,24);3-4H,1-2H3;2*1H2/b16-12+;;;
InChIKeyBWCOBJMOVFWTGQ-SYBKDYESSA-N
XLogP6.71
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.48
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CN1C=C(c2c(F)ccc(NC)c2Cl)C=C/C1=C(/C)c1ncc[nH]1.C=O.C=O.COc1ncc(Cl)cc1C.
What is the InChIKey of 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?
The InChIKey is BWCOBJMOVFWTGQ-SYBKDYESSA-N. The full InChI is InChI=1S/C19H18ClFN4.C7H8ClNO.2CH2O/c1-4-25-11-13(17-14(21)6-7-15(22-3)18(17)20)5-8-16(25)12(2)19-23-9-10-24-19;1-5-3-6(8)4-9-7(5)10-2;2*1-2/h4-11,22H,1H2,2-3H3,(H,23,24);3-4H,1-2H3;2*1H2/b16-12+;;;.
What are the key properties of 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?
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 has a molecular weight of 574.48 g/mol, XLogP of 6.71, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164594159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).