4-chloro-3-[(5E)-4-ethenyl-5-[1-(1H-imidazol-2-yl)ethylidene]pyrazin-2-yl]-2-fluoro-N-methylaniline;ethane;(1E,3E)-4-fluoro-1-methoxy-2-methylcycloocta-1,3,5-triene;formaldehyde

C32H40ClF2N5O3 — CID 164594514

IUPAC4-chloro-3-[(5E)-4-ethenyl-5-[1-(1H-imidazol-2-yl)ethylidene]pyrazin-2-yl]-2-fluoro-N-methylaniline;ethane;(1E,3E)-4-fluoro-1-methoxy-2-methylcycloocta-1,3,5-triene;formaldehyde
SMILESC=CN1C=C(c2c(Cl)ccc(NC)c2F)N=C/C1=C(/C)c1ncc[nH]1.C=O.C=O.CC.CO/C1=C(C)/C=C(/F)C=CCC1
InChIInChI=1S/C18H17ClFN5.C10H13FO.C2H6.2CH2O/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;1-8-7-9(11)5-3-4-6-10(8)12-2;3*1-2/h4-10,21H,1H2,2-3H3,(H,22,23);3,5,7H,4,6H2,1-2H3;1-2H3;2*1H2/b15-11+;5-3?,9-7+,10-8+;;;
InChIKeyAMHJATSJHYLDCP-YOQHMEMCSA-N
MW616.15 g/mol
LogP8.27
Rot. Bonds5

About 4-chloro-3-[(5E)-4-ethenyl-5-[1-(1H-imidazol-2-yl)ethylidene]pyrazin-2-yl]-2-fluoro-N-methylaniline;ethane;(1E,3E)-4-fluoro-1-methoxy-2-methylcycloocta-1,3,5-triene;formaldehyde

4-chloro-3-[(5E)-4-ethenyl-5-[1-(1H-imidazol-2-yl)ethylidene]pyrazin-2-yl]-2-fluoro-N-methylaniline;ethane;(1E,3E)-4-fluoro-1-methoxy-2-methylcycloocta-1,3,5-triene;formaldehyde (PubChem CID 164594514) has the molecular formula C32H40ClF2N5O3 and a molecular weight of 616.15 g/mol. Its IUPAC name is 4-chloro-3-[(5E)-4-ethenyl-5-[1-(1H-imidazol-2-yl)ethylidene]pyrazin-2-yl]-2-fluoro-N-methylaniline;ethane;(1E,3E)-4-fluoro-1-methoxy-2-methylcycloocta-1,3,5-triene;formaldehyde.

Molecular Properties

Compound Name4-chloro-3-[(5E)-4-ethenyl-5-[1-(1H-imidazol-2-yl)ethylidene]pyrazin-2-yl]-2-fluoro-N-methylaniline;ethane;(1E,3E)-4-fluoro-1-methoxy-2-methylcycloocta-1,3,5-triene;formaldehyde
PubChem CID164594514
Molecular FormulaC32H40ClF2N5O3
Molecular Weight616.15 g/mol
Exact Mass615.28
IUPAC Name4-chloro-3-[(5E)-4-ethenyl-5-[1-(1H-imidazol-2-yl)ethylidene]pyrazin-2-yl]-2-fluoro-N-methylaniline;ethane;(1E,3E)-4-fluoro-1-methoxy-2-methylcycloocta-1,3,5-triene;formaldehyde
SMILESC=CN1C=C(c2c(Cl)ccc(NC)c2F)N=C/C1=C(/C)c1ncc[nH]1.C=O.C=O.CC.CO/C1=C(C)/C=C(/F)C=CCC1
InChIInChI=1S/C18H17ClFN5.C10H13FO.C2H6.2CH2O/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;1-8-7-9(11)5-3-4-6-10(8)12-2;3*1-2/h4-10,21H,1H2,2-3H3,(H,22,23);3,5,7H,4,6H2,1-2H3;1-2H3;2*1H2/b15-11+;5-3?,9-7+,10-8+;;;
InChIKeyAMHJATSJHYLDCP-YOQHMEMCSA-N
XLogP8.27
TPSA99.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.15
LogP ≤ 58.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(5E)-4-ethenyl-5-[1-(1H-imidazol-2-yl)ethylidene]pyrazin-2-yl]-2-fluoro-N-methylaniline;ethane;(1E,3E)-4-fluoro-1-methoxy-2-methylcycloocta-1,3,5-triene;formaldehyde?
The IUPAC name of 4-chloro-3-[(5E)-4-ethenyl-5-[1-(1H-imidazol-2-yl)ethylidene]pyrazin-2-yl]-2-fluoro-N-methylaniline;ethane;(1E,3E)-4-fluoro-1-methoxy-2-methylcycloocta-1,3,5-triene;formaldehyde (CID 164594514) is 4-chloro-3-[(5E)-4-ethenyl-5-[1-(1H-imidazol-2-yl)ethylidene]pyrazin-2-yl]-2-fluoro-N-methylaniline;ethane;(1E,3E)-4-fluoro-1-methoxy-2-methylcycloocta-1,3,5-triene;formaldehyde.
What is the SMILES notation for 4-chloro-3-[(5E)-4-ethenyl-5-[1-(1H-imidazol-2-yl)ethylidene]pyrazin-2-yl]-2-fluoro-N-methylaniline;ethane;(1E,3E)-4-fluoro-1-methoxy-2-methylcycloocta-1,3,5-triene;formaldehyde?
The canonical SMILES for 4-chloro-3-[(5E)-4-ethenyl-5-[1-(1H-imidazol-2-yl)ethylidene]pyrazin-2-yl]-2-fluoro-N-methylaniline;ethane;(1E,3E)-4-fluoro-1-methoxy-2-methylcycloocta-1,3,5-triene;formaldehyde is C=CN1C=C(c2c(Cl)ccc(NC)c2F)N=C/C1=C(/C)c1ncc[nH]1.C=O.C=O.CC.CO/C1=C(C)/C=C(/F)C=CCC1.
What is the InChIKey of 4-chloro-3-[(5E)-4-ethenyl-5-[1-(1H-imidazol-2-yl)ethylidene]pyrazin-2-yl]-2-fluoro-N-methylaniline;ethane;(1E,3E)-4-fluoro-1-methoxy-2-methylcycloocta-1,3,5-triene;formaldehyde?
The InChIKey is AMHJATSJHYLDCP-YOQHMEMCSA-N. The full InChI is InChI=1S/C18H17ClFN5.C10H13FO.C2H6.2CH2O/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;1-8-7-9(11)5-3-4-6-10(8)12-2;3*1-2/h4-10,21H,1H2,2-3H3,(H,22,23);3,5,7H,4,6H2,1-2H3;1-2H3;2*1H2/b15-11+;5-3?,9-7+,10-8+;;;.
What are the key properties of 4-chloro-3-[(5E)-4-ethenyl-5-[1-(1H-imidazol-2-yl)ethylidene]pyrazin-2-yl]-2-fluoro-N-methylaniline;ethane;(1E,3E)-4-fluoro-1-methoxy-2-methylcycloocta-1,3,5-triene;formaldehyde?
4-chloro-3-[(5E)-4-ethenyl-5-[1-(1H-imidazol-2-yl)ethylidene]pyrazin-2-yl]-2-fluoro-N-methylaniline;ethane;(1E,3E)-4-fluoro-1-methoxy-2-methylcycloocta-1,3,5-triene;formaldehyde has a molecular weight of 616.15 g/mol, XLogP of 8.27, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(5E)-4-ethenyl-5-[1-(1H-imidazol-2-yl)ethylidene]pyrazin-2-yl]-2-fluoro-N-methylaniline;ethane;(1E,3E)-4-fluoro-1-methoxy-2-methylcycloocta-1,3,5-triene;formaldehyde is sourced from PubChem (CID 164594514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).