(1Z)-4-[2-[1-[(4-fluorophenyl)methylamino]ethenyl]pyrrolidin-1-yl]-2-hydrazinylpenta-1,4-dien-1-amine;1-fluoro-2-propan-2-ylbenzene

C27H37F2N5 — CID 165140773

IUPAC(1Z)-4-[2-[1-[(4-fluorophenyl)methylamino]ethenyl]pyrrolidin-1-yl]-2-hydrazinylpenta-1,4-dien-1-amine;1-fluoro-2-propan-2-ylbenzene
SMILESC=C(NCc1ccc(F)cc1)C1CCCN1C(=C)C/C(=C/N)NN.CC(C)c1ccccc1F
InChIInChI=1S/C18H26FN5.C9H11F/c1-13(10-17(11-20)23-21)24-9-3-4-18(24)14(2)22-12-15-5-7-16(19)8-6-15;1-7(2)8-5-3-4-6-9(8)10/h5-8,11,18,22-23H,1-4,9-10,12,20-21H2;3-7H,1-2H3/b17-11-;
InChIKeyBTXOUZBAHJEIMR-CULRIWENSA-N
MW469.62 g/mol
LogP5.01
Rot. Bonds9

About (1Z)-4-[2-[1-[(4-fluorophenyl)methylamino]ethenyl]pyrrolidin-1-yl]-2-hydrazinylpenta-1,4-dien-1-amine;1-fluoro-2-propan-2-ylbenzene

(1Z)-4-[2-[1-[(4-fluorophenyl)methylamino]ethenyl]pyrrolidin-1-yl]-2-hydrazinylpenta-1,4-dien-1-amine;1-fluoro-2-propan-2-ylbenzene (PubChem CID 165140773) has the molecular formula C27H37F2N5 and a molecular weight of 469.62 g/mol. Its IUPAC name is (1Z)-4-[2-[1-[(4-fluorophenyl)methylamino]ethenyl]pyrrolidin-1-yl]-2-hydrazinylpenta-1,4-dien-1-amine;1-fluoro-2-propan-2-ylbenzene.

Molecular Properties

Compound Name(1Z)-4-[2-[1-[(4-fluorophenyl)methylamino]ethenyl]pyrrolidin-1-yl]-2-hydrazinylpenta-1,4-dien-1-amine;1-fluoro-2-propan-2-ylbenzene
PubChem CID165140773
Molecular FormulaC27H37F2N5
Molecular Weight469.62 g/mol
Exact Mass469.30
IUPAC Name(1Z)-4-[2-[1-[(4-fluorophenyl)methylamino]ethenyl]pyrrolidin-1-yl]-2-hydrazinylpenta-1,4-dien-1-amine;1-fluoro-2-propan-2-ylbenzene
SMILESC=C(NCc1ccc(F)cc1)C1CCCN1C(=C)C/C(=C/N)NN.CC(C)c1ccccc1F
InChIInChI=1S/C18H26FN5.C9H11F/c1-13(10-17(11-20)23-21)24-9-3-4-18(24)14(2)22-12-15-5-7-16(19)8-6-15;1-7(2)8-5-3-4-6-9(8)10/h5-8,11,18,22-23H,1-4,9-10,12,20-21H2;3-7H,1-2H3/b17-11-;
InChIKeyBTXOUZBAHJEIMR-CULRIWENSA-N
XLogP5.01
TPSA79.34 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.62
LogP ≤ 55.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

disodium;(1Z)-4-[2-[1-(benzylamino)ethenyl]pyrrolidin-1-yl]-2-hydrazinylpenta-1,4-dien-1-amine;2-methanidylaniline
CID 165140740
sodium;5-[2-[1-(benzylamino)ethenyl]pyrrolidin-1-yl]hexa-1,5-dien-2-amine;ethylbenzene
CID 171097489
N-[(4-fluorophenyl)methyl]-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide
CID 170385944
(2S)-1-N-benzyl-2-N-[(4-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxamide
CID 1468512
2-N-[(4-fluorophenyl)methyl]-1-N,1-N-dimethylpyrrolidine-1,2-dicarboxamide
CID 159386470
1-[1-(2-fluorophenyl)-2-(methylamino)-2-oxoethyl]-N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
CID 163063879
5-amino-1-[(4Z)-5-amino-4-hydrazinylpenta-1,4-dien-2-yl]-N-benzylpyrrolidine-2-carboxamide
CID 165139638
N-benzyl-1-[1-[3-(2H-pyrrol-5-yl)prop-1-en-2-yl]pyrrolidin-2-yl]ethenamine
CID 165140425
4-[(3-fluoro-4-propan-2-ylphenyl)-[1-(1-methylpyrrolidin-2-yl)ethenylamino]methyl]pyridin-2-amine;(1Z)-2-hydrazinylpenta-1,4-dien-1-amine
CID 165140376
disodium;N-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;2-fluoro-3-propan-2-ylpyridine;(2-prop-2-enyltriazol-4-yl)azanide
CID 165140298
N-[(1R)-1-(2-fluorophenyl)ethyl]-1-prop-2-enoylpyrrolidine-2-carboxamide
CID 172889076
N-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;(2-fluoro-3-pyridinyl)methanediamine;1-prop-2-enylbenzimidazole
CID 165138389

Frequently Asked Questions

What is the IUPAC name of (1Z)-4-[2-[1-[(4-fluorophenyl)methylamino]ethenyl]pyrrolidin-1-yl]-2-hydrazinylpenta-1,4-dien-1-amine;1-fluoro-2-propan-2-ylbenzene?
The IUPAC name of (1Z)-4-[2-[1-[(4-fluorophenyl)methylamino]ethenyl]pyrrolidin-1-yl]-2-hydrazinylpenta-1,4-dien-1-amine;1-fluoro-2-propan-2-ylbenzene (CID 165140773) is (1Z)-4-[2-[1-[(4-fluorophenyl)methylamino]ethenyl]pyrrolidin-1-yl]-2-hydrazinylpenta-1,4-dien-1-amine;1-fluoro-2-propan-2-ylbenzene.
What is the SMILES notation for (1Z)-4-[2-[1-[(4-fluorophenyl)methylamino]ethenyl]pyrrolidin-1-yl]-2-hydrazinylpenta-1,4-dien-1-amine;1-fluoro-2-propan-2-ylbenzene?
The canonical SMILES for (1Z)-4-[2-[1-[(4-fluorophenyl)methylamino]ethenyl]pyrrolidin-1-yl]-2-hydrazinylpenta-1,4-dien-1-amine;1-fluoro-2-propan-2-ylbenzene is C=C(NCc1ccc(F)cc1)C1CCCN1C(=C)C/C(=C/N)NN.CC(C)c1ccccc1F.
What is the InChIKey of (1Z)-4-[2-[1-[(4-fluorophenyl)methylamino]ethenyl]pyrrolidin-1-yl]-2-hydrazinylpenta-1,4-dien-1-amine;1-fluoro-2-propan-2-ylbenzene?
The InChIKey is BTXOUZBAHJEIMR-CULRIWENSA-N. The full InChI is InChI=1S/C18H26FN5.C9H11F/c1-13(10-17(11-20)23-21)24-9-3-4-18(24)14(2)22-12-15-5-7-16(19)8-6-15;1-7(2)8-5-3-4-6-9(8)10/h5-8,11,18,22-23H,1-4,9-10,12,20-21H2;3-7H,1-2H3/b17-11-;.
What are the key properties of (1Z)-4-[2-[1-[(4-fluorophenyl)methylamino]ethenyl]pyrrolidin-1-yl]-2-hydrazinylpenta-1,4-dien-1-amine;1-fluoro-2-propan-2-ylbenzene?
(1Z)-4-[2-[1-[(4-fluorophenyl)methylamino]ethenyl]pyrrolidin-1-yl]-2-hydrazinylpenta-1,4-dien-1-amine;1-fluoro-2-propan-2-ylbenzene has a molecular weight of 469.62 g/mol, XLogP of 5.01, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-4-[2-[1-[(4-fluorophenyl)methylamino]ethenyl]pyrrolidin-1-yl]-2-hydrazinylpenta-1,4-dien-1-amine;1-fluoro-2-propan-2-ylbenzene is sourced from PubChem (CID 165140773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).