(1Z)-2-hydrazinylpenta-1,4-dien-1-amine;[6-[[1-(1-methylpyrrolidin-2-yl)ethenylamino]-phenylmethyl]-4-(trifluoromethyl)-3-pyridinyl]methanediamine

C26H37F3N8 — CID 171097602

IUPAC(1Z)-2-hydrazinylpenta-1,4-dien-1-amine;[6-[[1-(1-methylpyrrolidin-2-yl)ethenylamino]-phenylmethyl]-4-(trifluoromethyl)-3-pyridinyl]methanediamine
SMILESC=C(NC(c1ccccc1)c1cc(C(F)(F)F)c(C(N)N)cn1)C1CCCN1C.C=CC/C(=C/N)NN
InChIInChI=1S/C21H26F3N5.C5H11N3/c1-13(18-9-6-10-29(18)2)28-19(14-7-4-3-5-8-14)17-11-16(21(22,23)24)15(12-27-17)20(25)26;1-2-3-5(4-6)8-7/h3-5,7-8,11-12,18-20,28H,1,6,9-10,25-26H2,2H3;2,4,8H,1,3,6-7H2/b;5-4-
InChIKeyPFXRWRWCXAPVIZ-GUHKXDMSSA-N
MW518.63 g/mol
LogP3.13
Rot. Bonds9

About (1Z)-2-hydrazinylpenta-1,4-dien-1-amine;[6-[[1-(1-methylpyrrolidin-2-yl)ethenylamino]-phenylmethyl]-4-(trifluoromethyl)-3-pyridinyl]methanediamine

(1Z)-2-hydrazinylpenta-1,4-dien-1-amine;[6-[[1-(1-methylpyrrolidin-2-yl)ethenylamino]-phenylmethyl]-4-(trifluoromethyl)-3-pyridinyl]methanediamine (PubChem CID 171097602) has the molecular formula C26H37F3N8 and a molecular weight of 518.63 g/mol. Its IUPAC name is (1Z)-2-hydrazinylpenta-1,4-dien-1-amine;[6-[[1-(1-methylpyrrolidin-2-yl)ethenylamino]-phenylmethyl]-4-(trifluoromethyl)-3-pyridinyl]methanediamine.

Molecular Properties

Compound Name(1Z)-2-hydrazinylpenta-1,4-dien-1-amine;[6-[[1-(1-methylpyrrolidin-2-yl)ethenylamino]-phenylmethyl]-4-(trifluoromethyl)-3-pyridinyl]methanediamine
PubChem CID171097602
Molecular FormulaC26H37F3N8
Molecular Weight518.63 g/mol
Exact Mass518.31
IUPAC Name(1Z)-2-hydrazinylpenta-1,4-dien-1-amine;[6-[[1-(1-methylpyrrolidin-2-yl)ethenylamino]-phenylmethyl]-4-(trifluoromethyl)-3-pyridinyl]methanediamine
SMILESC=C(NC(c1ccccc1)c1cc(C(F)(F)F)c(C(N)N)cn1)C1CCCN1C.C=CC/C(=C/N)NN
InChIInChI=1S/C21H26F3N5.C5H11N3/c1-13(18-9-6-10-29(18)2)28-19(14-7-4-3-5-8-14)17-11-16(21(22,23)24)15(12-27-17)20(25)26;1-2-3-5(4-6)8-7/h3-5,7-8,11-12,18-20,28H,1,6,9-10,25-26H2,2H3;2,4,8H,1,3,6-7H2/b;5-4-
InChIKeyPFXRWRWCXAPVIZ-GUHKXDMSSA-N
XLogP3.13
TPSA144.27 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.63
LogP ≤ 53.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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
[2-fluoro-6-[(S)-[1-(1-methylpyrrolidin-2-yl)ethenylamino]-phenylmethyl]-3-pyridinyl]methanediamine
CID 165139008
[4-[(S)-[1-(1-methylpyrrolidin-2-yl)ethenylamino]-phenylmethyl]phenyl]methanediamine
CID 165139370
1,1-difluorohept-6-ene-2,4-diimine;6-[[1-(1-methylpyrrolidin-2-yl)ethenylamino]-phenylmethyl]-3-propan-2-ylpyridin-2-amine
CID 171097257
1-(2-fluorophenyl)cyclopropan-1-amine;(1Z)-2-hydrazinylpenta-1,4-dien-1-amine;1-(1-methylpyrrolidin-2-yl)-N-(pyridin-3-ylmethyl)ethenamine
CID 165139211
N-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;(2-fluoro-3-pyridinyl)methanediamine;1-prop-2-enylbenzimidazole
CID 165138389
N-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;3-(3,3-difluorocyclobutyl)-2-fluoropyridine;(2Z)-1,1,1-trifluoro-3-hydrazinylhexa-2,5-dien-2-amine
CID 165140642
(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
2,5-dimethylidene-1-prop-2-enylimidazolidine;(2E)-2-ethenyl-N-[1-(1-methylpyrrolidin-2-yl)ethenyl]penta-2,4-dien-1-amine;phenylmethanediamine
CID 171097235
(2S,4R)-4-fluoro-N-[phenyl-[5-propan-2-yl-4-(trifluoromethyl)-2-pyridinyl]methyl]-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide
CID 165138735
4-amino-3-chloro-N-[(1-methylpiperidin-2-yl)-phenylmethyl]-5-(trifluoromethyl)benzamide
CID 69104804
(2S)-1-methyl-N-[(1R)-1-phenylethyl]pyrrolidine-2-carboxamide
CID 12739440

Frequently Asked Questions

What is the IUPAC name of (1Z)-2-hydrazinylpenta-1,4-dien-1-amine;[6-[[1-(1-methylpyrrolidin-2-yl)ethenylamino]-phenylmethyl]-4-(trifluoromethyl)-3-pyridinyl]methanediamine?
The IUPAC name of (1Z)-2-hydrazinylpenta-1,4-dien-1-amine;[6-[[1-(1-methylpyrrolidin-2-yl)ethenylamino]-phenylmethyl]-4-(trifluoromethyl)-3-pyridinyl]methanediamine (CID 171097602) is (1Z)-2-hydrazinylpenta-1,4-dien-1-amine;[6-[[1-(1-methylpyrrolidin-2-yl)ethenylamino]-phenylmethyl]-4-(trifluoromethyl)-3-pyridinyl]methanediamine.
What is the SMILES notation for (1Z)-2-hydrazinylpenta-1,4-dien-1-amine;[6-[[1-(1-methylpyrrolidin-2-yl)ethenylamino]-phenylmethyl]-4-(trifluoromethyl)-3-pyridinyl]methanediamine?
The canonical SMILES for (1Z)-2-hydrazinylpenta-1,4-dien-1-amine;[6-[[1-(1-methylpyrrolidin-2-yl)ethenylamino]-phenylmethyl]-4-(trifluoromethyl)-3-pyridinyl]methanediamine is C=C(NC(c1ccccc1)c1cc(C(F)(F)F)c(C(N)N)cn1)C1CCCN1C.C=CC/C(=C/N)NN.
What is the InChIKey of (1Z)-2-hydrazinylpenta-1,4-dien-1-amine;[6-[[1-(1-methylpyrrolidin-2-yl)ethenylamino]-phenylmethyl]-4-(trifluoromethyl)-3-pyridinyl]methanediamine?
The InChIKey is PFXRWRWCXAPVIZ-GUHKXDMSSA-N. The full InChI is InChI=1S/C21H26F3N5.C5H11N3/c1-13(18-9-6-10-29(18)2)28-19(14-7-4-3-5-8-14)17-11-16(21(22,23)24)15(12-27-17)20(25)26;1-2-3-5(4-6)8-7/h3-5,7-8,11-12,18-20,28H,1,6,9-10,25-26H2,2H3;2,4,8H,1,3,6-7H2/b;5-4-.
What are the key properties of (1Z)-2-hydrazinylpenta-1,4-dien-1-amine;[6-[[1-(1-methylpyrrolidin-2-yl)ethenylamino]-phenylmethyl]-4-(trifluoromethyl)-3-pyridinyl]methanediamine?
(1Z)-2-hydrazinylpenta-1,4-dien-1-amine;[6-[[1-(1-methylpyrrolidin-2-yl)ethenylamino]-phenylmethyl]-4-(trifluoromethyl)-3-pyridinyl]methanediamine has a molecular weight of 518.63 g/mol, XLogP of 3.13, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-2-hydrazinylpenta-1,4-dien-1-amine;[6-[[1-(1-methylpyrrolidin-2-yl)ethenylamino]-phenylmethyl]-4-(trifluoromethyl)-3-pyridinyl]methanediamine is sourced from PubChem (CID 171097602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).