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

C27H29F3N6O3 — CID 164594821

IUPAC3-[(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
SMILESC=CN1C=C(c2c(F)ccc(NC)c2F)N=C/C1=C(/C)c1ncc[nH]1.C=O.C=O.COc1ncc(F)cc1C
InChIInChI=1S/C18H17F2N5.C7H8FNO.2CH2O/c1-4-25-10-14(16-12(19)5-6-13(21-3)17(16)20)24-9-15(25)11(2)18-22-7-8-23-18;1-5-3-6(8)4-9-7(5)10-2;2*1-2/h4-10,21H,1H2,2-3H3,(H,22,23);3-4H,1-2H3;2*1H2/b15-11+;;;
InChIKeyIKISWADPHWXYIA-AKHNGERGSA-N
MW542.56 g/mol
LogP5.16
Rot. Bonds5

About 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

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 (PubChem CID 164594821) has the molecular formula C27H29F3N6O3 and a molecular weight of 542.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID164594821
Molecular FormulaC27H29F3N6O3
Molecular Weight542.56 g/mol
Exact Mass542.23
IUPAC Name3-[(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
SMILESC=CN1C=C(c2c(F)ccc(NC)c2F)N=C/C1=C(/C)c1ncc[nH]1.C=O.C=O.COc1ncc(F)cc1C
InChIInChI=1S/C18H17F2N5.C7H8FNO.2CH2O/c1-4-25-10-14(16-12(19)5-6-13(21-3)17(16)20)24-9-15(25)11(2)18-22-7-8-23-18;1-5-3-6(8)4-9-7(5)10-2;2*1-2/h4-10,21H,1H2,2-3H3,(H,22,23);3-4H,1-2H3;2*1H2/b15-11+;;;
InChIKeyIKISWADPHWXYIA-AKHNGERGSA-N
XLogP5.16
TPSA112.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.56
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CN1C=C(c2c(F)ccc(NC)c2F)N=C/C1=C(/C)c1ncc[nH]1.C=O.C=O.COc1ncc(F)cc1C.
What is the InChIKey of 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?
The InChIKey is IKISWADPHWXYIA-AKHNGERGSA-N. The full InChI is InChI=1S/C18H17F2N5.C7H8FNO.2CH2O/c1-4-25-10-14(16-12(19)5-6-13(21-3)17(16)20)24-9-15(25)11(2)18-22-7-8-23-18;1-5-3-6(8)4-9-7(5)10-2;2*1-2/h4-10,21H,1H2,2-3H3,(H,22,23);3-4H,1-2H3;2*1H2/b15-11+;;;.
What are the key properties of 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?
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 has a molecular weight of 542.56 g/mol, XLogP of 5.16, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164594821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).