[6-[2-[1-[(4E,6E)-7-chloro-2-cyclopropyl-8-methylidene-1H-1,3-diazocin-5-yl]ethenylamino]-1-phenylethyl]-2-(2,4-difluoro-5-methylphenyl)-3-methyl-4-pyridinyl]-ethyl-methylideneazanium;ethane

C38H43ClF2N5+ — CID 169233938

IUPAC[6-[2-[1-[(4E,6E)-7-chloro-2-cyclopropyl-8-methylidene-1H-1,3-diazocin-5-yl]ethenylamino]-1-phenylethyl]-2-(2,4-difluoro-5-methylphenyl)-3-methyl-4-pyridinyl]-ethyl-methylideneazanium;ethane
SMILESC=C1N/C(C2CC2)=N\C=C(C(=C)NCC(c2ccccc2)c2cc([N+](=C)CC)c(C)c(-c3cc(C)c(F)cc3F)n2)/C=C\1Cl.CC
InChIInChI=1S/C36H37ClF2N5.C2H6/c1-7-44(6)34-18-33(43-35(22(34)3)28-15-21(2)31(38)17-32(28)39)29(25-11-9-8-10-12-25)20-40-23(4)27-16-30(37)24(5)42-36(41-19-27)26-13-14-26;1-2/h8-12,15-19,26,29,40H,4-7,13-14,20H2,1-3H3,(H,41,42);1-2H3/q+1;/b27-19+,30-16+;
InChIKeyFDSGZRDXJJISCX-JOEYZZKUSA-N
MW643.25 g/mol
LogP9.20
Rot. Bonds10

About [6-[2-[1-[(4E,6E)-7-chloro-2-cyclopropyl-8-methylidene-1H-1,3-diazocin-5-yl]ethenylamino]-1-phenylethyl]-2-(2,4-difluoro-5-methylphenyl)-3-methyl-4-pyridinyl]-ethyl-methylideneazanium;ethane

[6-[2-[1-[(4E,6E)-7-chloro-2-cyclopropyl-8-methylidene-1H-1,3-diazocin-5-yl]ethenylamino]-1-phenylethyl]-2-(2,4-difluoro-5-methylphenyl)-3-methyl-4-pyridinyl]-ethyl-methylideneazanium;ethane (PubChem CID 169233938) has the molecular formula C38H43ClF2N5+ and a molecular weight of 643.25 g/mol. Its IUPAC name is [6-[2-[1-[(4E,6E)-7-chloro-2-cyclopropyl-8-methylidene-1H-1,3-diazocin-5-yl]ethenylamino]-1-phenylethyl]-2-(2,4-difluoro-5-methylphenyl)-3-methyl-4-pyridinyl]-ethyl-methylideneazanium;ethane.

Molecular Properties

Compound Name[6-[2-[1-[(4E,6E)-7-chloro-2-cyclopropyl-8-methylidene-1H-1,3-diazocin-5-yl]ethenylamino]-1-phenylethyl]-2-(2,4-difluoro-5-methylphenyl)-3-methyl-4-pyridinyl]-ethyl-methylideneazanium;ethane
PubChem CID169233938
Molecular FormulaC38H43ClF2N5+
Molecular Weight643.25 g/mol
Exact Mass642.32
IUPAC Name[6-[2-[1-[(4E,6E)-7-chloro-2-cyclopropyl-8-methylidene-1H-1,3-diazocin-5-yl]ethenylamino]-1-phenylethyl]-2-(2,4-difluoro-5-methylphenyl)-3-methyl-4-pyridinyl]-ethyl-methylideneazanium;ethane
SMILESC=C1N/C(C2CC2)=N\C=C(C(=C)NCC(c2ccccc2)c2cc([N+](=C)CC)c(C)c(-c3cc(C)c(F)cc3F)n2)/C=C\1Cl.CC
InChIInChI=1S/C36H37ClF2N5.C2H6/c1-7-44(6)34-18-33(43-35(22(34)3)28-15-21(2)31(38)17-32(28)39)29(25-11-9-8-10-12-25)20-40-23(4)27-16-30(37)24(5)42-36(41-19-27)26-13-14-26;1-2/h8-12,15-19,26,29,40H,4-7,13-14,20H2,1-3H3,(H,41,42);1-2H3/q+1;/b27-19+,30-16+;
InChIKeyFDSGZRDXJJISCX-JOEYZZKUSA-N
XLogP9.20
TPSA52.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.25
LogP ≤ 59.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-[2-[1-[(4E,6E)-7-chloro-2-cyclopropyl-8-methylidene-1H-1,3-diazocin-5-yl]ethenylamino]-1-phenylethyl]-2-(2,4-difluoro-5-methylphenyl)-3-methyl-4-pyridinyl]-ethyl-methylideneazanium;ethane?
The IUPAC name of [6-[2-[1-[(4E,6E)-7-chloro-2-cyclopropyl-8-methylidene-1H-1,3-diazocin-5-yl]ethenylamino]-1-phenylethyl]-2-(2,4-difluoro-5-methylphenyl)-3-methyl-4-pyridinyl]-ethyl-methylideneazanium;ethane (CID 169233938) is [6-[2-[1-[(4E,6E)-7-chloro-2-cyclopropyl-8-methylidene-1H-1,3-diazocin-5-yl]ethenylamino]-1-phenylethyl]-2-(2,4-difluoro-5-methylphenyl)-3-methyl-4-pyridinyl]-ethyl-methylideneazanium;ethane.
What is the SMILES notation for [6-[2-[1-[(4E,6E)-7-chloro-2-cyclopropyl-8-methylidene-1H-1,3-diazocin-5-yl]ethenylamino]-1-phenylethyl]-2-(2,4-difluoro-5-methylphenyl)-3-methyl-4-pyridinyl]-ethyl-methylideneazanium;ethane?
The canonical SMILES for [6-[2-[1-[(4E,6E)-7-chloro-2-cyclopropyl-8-methylidene-1H-1,3-diazocin-5-yl]ethenylamino]-1-phenylethyl]-2-(2,4-difluoro-5-methylphenyl)-3-methyl-4-pyridinyl]-ethyl-methylideneazanium;ethane is C=C1N/C(C2CC2)=N\C=C(C(=C)NCC(c2ccccc2)c2cc([N+](=C)CC)c(C)c(-c3cc(C)c(F)cc3F)n2)/C=C\1Cl.CC.
What is the InChIKey of [6-[2-[1-[(4E,6E)-7-chloro-2-cyclopropyl-8-methylidene-1H-1,3-diazocin-5-yl]ethenylamino]-1-phenylethyl]-2-(2,4-difluoro-5-methylphenyl)-3-methyl-4-pyridinyl]-ethyl-methylideneazanium;ethane?
The InChIKey is FDSGZRDXJJISCX-JOEYZZKUSA-N. The full InChI is InChI=1S/C36H37ClF2N5.C2H6/c1-7-44(6)34-18-33(43-35(22(34)3)28-15-21(2)31(38)17-32(28)39)29(25-11-9-8-10-12-25)20-40-23(4)27-16-30(37)24(5)42-36(41-19-27)26-13-14-26;1-2/h8-12,15-19,26,29,40H,4-7,13-14,20H2,1-3H3,(H,41,42);1-2H3/q+1;/b27-19+,30-16+;.
What are the key properties of [6-[2-[1-[(4E,6E)-7-chloro-2-cyclopropyl-8-methylidene-1H-1,3-diazocin-5-yl]ethenylamino]-1-phenylethyl]-2-(2,4-difluoro-5-methylphenyl)-3-methyl-4-pyridinyl]-ethyl-methylideneazanium;ethane?
[6-[2-[1-[(4E,6E)-7-chloro-2-cyclopropyl-8-methylidene-1H-1,3-diazocin-5-yl]ethenylamino]-1-phenylethyl]-2-(2,4-difluoro-5-methylphenyl)-3-methyl-4-pyridinyl]-ethyl-methylideneazanium;ethane has a molecular weight of 643.25 g/mol, XLogP of 9.20, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2-[1-[(4E,6E)-7-chloro-2-cyclopropyl-8-methylidene-1H-1,3-diazocin-5-yl]ethenylamino]-1-phenylethyl]-2-(2,4-difluoro-5-methylphenyl)-3-methyl-4-pyridinyl]-ethyl-methylideneazanium;ethane is sourced from PubChem (CID 169233938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).