N-ethenyl-3-[(Z)-3-methyl-4-(methylaminomethyl)-5-methylidene-7-[[(E)-3-(methylideneamino)-2-(trifluoromethyl)prop-2-enylidene]amino]hept-3-en-2-yl]-3H-pyrrol-2-amine

C22H30F3N5 — CID 167256333

IUPACN-ethenyl-3-[(Z)-3-methyl-4-(methylaminomethyl)-5-methylidene-7-[[(E)-3-(methylideneamino)-2-(trifluoromethyl)prop-2-enylidene]amino]hept-3-en-2-yl]-3H-pyrrol-2-amine
SMILESC=CNC1=NC=CC1C(C)/C(C)=C(\CNC)C(=C)CC/N=C/C(=C\N=C)C(F)(F)F
InChIInChI=1S/C22H30F3N5/c1-7-29-21-19(9-11-30-21)16(3)17(4)20(14-27-6)15(2)8-10-28-13-18(12-26-5)22(23,24)25/h7,9,11-13,16,19,27H,1-2,5,8,10,14H2,3-4,6H3,(H,29,30)/b18-12+,20-17+,28-13+
InChIKeyHEAHIQWITLYJDE-DCKVFSAFSA-N
MW421.51 g/mol
LogP4.60
Rot. Bonds11

About N-ethenyl-3-[(Z)-3-methyl-4-(methylaminomethyl)-5-methylidene-7-[[(E)-3-(methylideneamino)-2-(trifluoromethyl)prop-2-enylidene]amino]hept-3-en-2-yl]-3H-pyrrol-2-amine

N-ethenyl-3-[(Z)-3-methyl-4-(methylaminomethyl)-5-methylidene-7-[[(E)-3-(methylideneamino)-2-(trifluoromethyl)prop-2-enylidene]amino]hept-3-en-2-yl]-3H-pyrrol-2-amine (PubChem CID 167256333) has the molecular formula C22H30F3N5 and a molecular weight of 421.51 g/mol. Its IUPAC name is N-ethenyl-3-[(Z)-3-methyl-4-(methylaminomethyl)-5-methylidene-7-[[(E)-3-(methylideneamino)-2-(trifluoromethyl)prop-2-enylidene]amino]hept-3-en-2-yl]-3H-pyrrol-2-amine.

Molecular Properties

Compound NameN-ethenyl-3-[(Z)-3-methyl-4-(methylaminomethyl)-5-methylidene-7-[[(E)-3-(methylideneamino)-2-(trifluoromethyl)prop-2-enylidene]amino]hept-3-en-2-yl]-3H-pyrrol-2-amine
PubChem CID167256333
Molecular FormulaC22H30F3N5
Molecular Weight421.51 g/mol
Exact Mass421.25
IUPAC NameN-ethenyl-3-[(Z)-3-methyl-4-(methylaminomethyl)-5-methylidene-7-[[(E)-3-(methylideneamino)-2-(trifluoromethyl)prop-2-enylidene]amino]hept-3-en-2-yl]-3H-pyrrol-2-amine
SMILESC=CNC1=NC=CC1C(C)/C(C)=C(\CNC)C(=C)CC/N=C/C(=C\N=C)C(F)(F)F
InChIInChI=1S/C22H30F3N5/c1-7-29-21-19(9-11-30-21)16(3)17(4)20(14-27-6)15(2)8-10-28-13-18(12-26-5)22(23,24)25/h7,9,11-13,16,19,27H,1-2,5,8,10,14H2,3-4,6H3,(H,29,30)/b18-12+,20-17+,28-13+
InChIKeyHEAHIQWITLYJDE-DCKVFSAFSA-N
XLogP4.60
TPSA61.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.51
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-ethenyl-3-[(Z)-3-methyl-4-(methylaminomethyl)-5-methylidene-7-[[(E)-3-(methylideneamino)-2-(trifluoromethyl)prop-2-enylidene]amino]hept-3-en-2-yl]-3H-pyrrol-2-amine?
The IUPAC name of N-ethenyl-3-[(Z)-3-methyl-4-(methylaminomethyl)-5-methylidene-7-[[(E)-3-(methylideneamino)-2-(trifluoromethyl)prop-2-enylidene]amino]hept-3-en-2-yl]-3H-pyrrol-2-amine (CID 167256333) is N-ethenyl-3-[(Z)-3-methyl-4-(methylaminomethyl)-5-methylidene-7-[[(E)-3-(methylideneamino)-2-(trifluoromethyl)prop-2-enylidene]amino]hept-3-en-2-yl]-3H-pyrrol-2-amine.
What is the SMILES notation for N-ethenyl-3-[(Z)-3-methyl-4-(methylaminomethyl)-5-methylidene-7-[[(E)-3-(methylideneamino)-2-(trifluoromethyl)prop-2-enylidene]amino]hept-3-en-2-yl]-3H-pyrrol-2-amine?
The canonical SMILES for N-ethenyl-3-[(Z)-3-methyl-4-(methylaminomethyl)-5-methylidene-7-[[(E)-3-(methylideneamino)-2-(trifluoromethyl)prop-2-enylidene]amino]hept-3-en-2-yl]-3H-pyrrol-2-amine is C=CNC1=NC=CC1C(C)/C(C)=C(\CNC)C(=C)CC/N=C/C(=C\N=C)C(F)(F)F.
What is the InChIKey of N-ethenyl-3-[(Z)-3-methyl-4-(methylaminomethyl)-5-methylidene-7-[[(E)-3-(methylideneamino)-2-(trifluoromethyl)prop-2-enylidene]amino]hept-3-en-2-yl]-3H-pyrrol-2-amine?
The InChIKey is HEAHIQWITLYJDE-DCKVFSAFSA-N. The full InChI is InChI=1S/C22H30F3N5/c1-7-29-21-19(9-11-30-21)16(3)17(4)20(14-27-6)15(2)8-10-28-13-18(12-26-5)22(23,24)25/h7,9,11-13,16,19,27H,1-2,5,8,10,14H2,3-4,6H3,(H,29,30)/b18-12+,20-17+,28-13+.
What are the key properties of N-ethenyl-3-[(Z)-3-methyl-4-(methylaminomethyl)-5-methylidene-7-[[(E)-3-(methylideneamino)-2-(trifluoromethyl)prop-2-enylidene]amino]hept-3-en-2-yl]-3H-pyrrol-2-amine?
N-ethenyl-3-[(Z)-3-methyl-4-(methylaminomethyl)-5-methylidene-7-[[(E)-3-(methylideneamino)-2-(trifluoromethyl)prop-2-enylidene]amino]hept-3-en-2-yl]-3H-pyrrol-2-amine has a molecular weight of 421.51 g/mol, XLogP of 4.60, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethenyl-3-[(Z)-3-methyl-4-(methylaminomethyl)-5-methylidene-7-[[(E)-3-(methylideneamino)-2-(trifluoromethyl)prop-2-enylidene]amino]hept-3-en-2-yl]-3H-pyrrol-2-amine is sourced from PubChem (CID 167256333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).