N'-[5-ethenyl-4-[1-[(1-methylpiperidin-4-yl)amino]ethenyl]-6-(3,3,3-trifluoroprop-1-en-2-yl)-2-pyridinyl]-N-pyridin-2-ylpropane-1,3-diamine

C26H33F3N6 — CID 178011554

IUPACN'-[5-ethenyl-4-[1-[(1-methylpiperidin-4-yl)amino]ethenyl]-6-(3,3,3-trifluoroprop-1-en-2-yl)-2-pyridinyl]-N-pyridin-2-ylpropane-1,3-diamine
SMILESC=Cc1c(C(=C)NC2CCN(C)CC2)cc(NCCCNc2ccccn2)nc1C(=C)C(F)(F)F
InChIInChI=1S/C26H33F3N6/c1-5-21-22(19(3)33-20-10-15-35(4)16-11-20)17-24(34-25(21)18(2)26(27,28)29)32-14-8-13-31-23-9-6-7-12-30-23/h5-7,9,12,17,20,33H,1-3,8,10-11,13-16H2,4H3,(H,30,31)(H,32,34)
InChIKeyVCYHOMBWDAJMQD-UHFFFAOYSA-N
MW486.59 g/mol
LogP5.26
Rot. Bonds11

About N'-[5-ethenyl-4-[1-[(1-methylpiperidin-4-yl)amino]ethenyl]-6-(3,3,3-trifluoroprop-1-en-2-yl)-2-pyridinyl]-N-pyridin-2-ylpropane-1,3-diamine

N'-[5-ethenyl-4-[1-[(1-methylpiperidin-4-yl)amino]ethenyl]-6-(3,3,3-trifluoroprop-1-en-2-yl)-2-pyridinyl]-N-pyridin-2-ylpropane-1,3-diamine (PubChem CID 178011554) has the molecular formula C26H33F3N6 and a molecular weight of 486.59 g/mol. Its IUPAC name is N'-[5-ethenyl-4-[1-[(1-methylpiperidin-4-yl)amino]ethenyl]-6-(3,3,3-trifluoroprop-1-en-2-yl)-2-pyridinyl]-N-pyridin-2-ylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-[5-ethenyl-4-[1-[(1-methylpiperidin-4-yl)amino]ethenyl]-6-(3,3,3-trifluoroprop-1-en-2-yl)-2-pyridinyl]-N-pyridin-2-ylpropane-1,3-diamine
PubChem CID178011554
Molecular FormulaC26H33F3N6
Molecular Weight486.59 g/mol
Exact Mass486.27
IUPAC NameN'-[5-ethenyl-4-[1-[(1-methylpiperidin-4-yl)amino]ethenyl]-6-(3,3,3-trifluoroprop-1-en-2-yl)-2-pyridinyl]-N-pyridin-2-ylpropane-1,3-diamine
SMILESC=Cc1c(C(=C)NC2CCN(C)CC2)cc(NCCCNc2ccccn2)nc1C(=C)C(F)(F)F
InChIInChI=1S/C26H33F3N6/c1-5-21-22(19(3)33-20-10-15-35(4)16-11-20)17-24(34-25(21)18(2)26(27,28)29)32-14-8-13-31-23-9-6-7-12-30-23/h5-7,9,12,17,20,33H,1-3,8,10-11,13-16H2,4H3,(H,30,31)(H,32,34)
InChIKeyVCYHOMBWDAJMQD-UHFFFAOYSA-N
XLogP5.26
TPSA65.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.59
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N'-[5-ethenyl-4-[1-[(1-methylpiperidin-4-yl)amino]ethenyl]-6-(3,3,3-trifluoroprop-1-en-2-yl)-2-pyridinyl]-N-pyridin-2-ylpropane-1,3-diamine with MolForge

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Related Compounds

N-[(E)-3-[5-ethenyl-4-[1-[(1-methylpiperidin-4-yl)amino]ethenyl]-6-(3,3,3-trifluoroprop-1-en-2-yl)-2-pyridinyl]prop-2-enyl]-1-methylpyrazole-3-carboxamide
CID 178011136
N-(1-methylpiperidin-4-yl)pyridin-2-amine;dihydrochloride
CID 174544706
N-butylpyridin-2-amine
CID 14322668
methyl 2-[2-[3-(pyridin-2-ylamino)propylcarbamoyl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]acetate
CID 69178381
N-(1-methylpiperidin-4-yl)-2-(trifluoromethyl)benzamide;prop-1-ene
CID 142009385
N-ethyl-N'-pyridin-2-ylpropane-1,3-diamine
CID 61020117
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[4-(pyridin-2-ylamino)butyl]guanidine
CID 110986890
1-ethyl-3-(4-hydroxycyclohexyl)-2-[4-(pyridin-2-ylamino)butyl]guanidine
CID 111189328
1-(1,1-dioxothiolan-3-yl)-3-[3-(pyridin-2-ylamino)propyl]urea
CID 131962718
N-(3-butoxypropyl)pyridin-2-amine
CID 115569614
N,N'-dipyridin-2-ylnonane-1,9-diamine
CID 86213861
2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine
CID 111387193

Frequently Asked Questions

What is the IUPAC name of N'-[5-ethenyl-4-[1-[(1-methylpiperidin-4-yl)amino]ethenyl]-6-(3,3,3-trifluoroprop-1-en-2-yl)-2-pyridinyl]-N-pyridin-2-ylpropane-1,3-diamine?
The IUPAC name of N'-[5-ethenyl-4-[1-[(1-methylpiperidin-4-yl)amino]ethenyl]-6-(3,3,3-trifluoroprop-1-en-2-yl)-2-pyridinyl]-N-pyridin-2-ylpropane-1,3-diamine (CID 178011554) is N'-[5-ethenyl-4-[1-[(1-methylpiperidin-4-yl)amino]ethenyl]-6-(3,3,3-trifluoroprop-1-en-2-yl)-2-pyridinyl]-N-pyridin-2-ylpropane-1,3-diamine.
What is the SMILES notation for N'-[5-ethenyl-4-[1-[(1-methylpiperidin-4-yl)amino]ethenyl]-6-(3,3,3-trifluoroprop-1-en-2-yl)-2-pyridinyl]-N-pyridin-2-ylpropane-1,3-diamine?
The canonical SMILES for N'-[5-ethenyl-4-[1-[(1-methylpiperidin-4-yl)amino]ethenyl]-6-(3,3,3-trifluoroprop-1-en-2-yl)-2-pyridinyl]-N-pyridin-2-ylpropane-1,3-diamine is C=Cc1c(C(=C)NC2CCN(C)CC2)cc(NCCCNc2ccccn2)nc1C(=C)C(F)(F)F.
What is the InChIKey of N'-[5-ethenyl-4-[1-[(1-methylpiperidin-4-yl)amino]ethenyl]-6-(3,3,3-trifluoroprop-1-en-2-yl)-2-pyridinyl]-N-pyridin-2-ylpropane-1,3-diamine?
The InChIKey is VCYHOMBWDAJMQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F3N6/c1-5-21-22(19(3)33-20-10-15-35(4)16-11-20)17-24(34-25(21)18(2)26(27,28)29)32-14-8-13-31-23-9-6-7-12-30-23/h5-7,9,12,17,20,33H,1-3,8,10-11,13-16H2,4H3,(H,30,31)(H,32,34).
What are the key properties of N'-[5-ethenyl-4-[1-[(1-methylpiperidin-4-yl)amino]ethenyl]-6-(3,3,3-trifluoroprop-1-en-2-yl)-2-pyridinyl]-N-pyridin-2-ylpropane-1,3-diamine?
N'-[5-ethenyl-4-[1-[(1-methylpiperidin-4-yl)amino]ethenyl]-6-(3,3,3-trifluoroprop-1-en-2-yl)-2-pyridinyl]-N-pyridin-2-ylpropane-1,3-diamine has a molecular weight of 486.59 g/mol, XLogP of 5.26, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-ethenyl-4-[1-[(1-methylpiperidin-4-yl)amino]ethenyl]-6-(3,3,3-trifluoroprop-1-en-2-yl)-2-pyridinyl]-N-pyridin-2-ylpropane-1,3-diamine is sourced from PubChem (CID 178011554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).