(Z)-2-amino-3-[amino-[4-[6-[[2-[4-[2-fluoro-3-(2-fluoropropan-2-yloxy)phenyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]amino]-N-methylprop-2-enamide

C28H34F2N8O3 — CID 146527834

IUPAC(Z)-2-amino-3-[amino-[4-[6-[[2-[4-[2-fluoro-3-(2-fluoropropan-2-yloxy)phenyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]amino]-N-methylprop-2-enamide
SMILESCNC(=O)/C(N)=C/N(N)CCCCc1ccc(NC(=O)Cc2cc(-c3cccc(OC(C)(C)F)c3F)ccn2)nn1
InChIInChI=1S/C28H34F2N8O3/c1-28(2,30)41-23-9-6-8-21(26(23)29)18-12-13-34-20(15-18)16-25(39)35-24-11-10-19(36-37-24)7-4-5-14-38(32)17-22(31)27(40)33-3/h6,8-13,15,17H,4-5,7,14,16,31-32H2,1-3H3,(H,33,40)(H,35,37,39)/b22-17-
InChIKeyBWFIOJSMXOAMCK-XLNRJJMWSA-N
MW568.63 g/mol
LogP2.99
Rot. Bonds13

About (Z)-2-amino-3-[amino-[4-[6-[[2-[4-[2-fluoro-3-(2-fluoropropan-2-yloxy)phenyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]amino]-N-methylprop-2-enamide

(Z)-2-amino-3-[amino-[4-[6-[[2-[4-[2-fluoro-3-(2-fluoropropan-2-yloxy)phenyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]amino]-N-methylprop-2-enamide (PubChem CID 146527834) has the molecular formula C28H34F2N8O3 and a molecular weight of 568.63 g/mol. Its IUPAC name is (Z)-2-amino-3-[amino-[4-[6-[[2-[4-[2-fluoro-3-(2-fluoropropan-2-yloxy)phenyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]amino]-N-methylprop-2-enamide.

Molecular Properties

Compound Name(Z)-2-amino-3-[amino-[4-[6-[[2-[4-[2-fluoro-3-(2-fluoropropan-2-yloxy)phenyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]amino]-N-methylprop-2-enamide
PubChem CID146527834
Molecular FormulaC28H34F2N8O3
Molecular Weight568.63 g/mol
Exact Mass568.27
IUPAC Name(Z)-2-amino-3-[amino-[4-[6-[[2-[4-[2-fluoro-3-(2-fluoropropan-2-yloxy)phenyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]amino]-N-methylprop-2-enamide
SMILESCNC(=O)/C(N)=C/N(N)CCCCc1ccc(NC(=O)Cc2cc(-c3cccc(OC(C)(C)F)c3F)ccn2)nn1
InChIInChI=1S/C28H34F2N8O3/c1-28(2,30)41-23-9-6-8-21(26(23)29)18-12-13-34-20(15-18)16-25(39)35-24-11-10-19(36-37-24)7-4-5-14-38(32)17-22(31)27(40)33-3/h6,8-13,15,17H,4-5,7,14,16,31-32H2,1-3H3,(H,33,40)(H,35,37,39)/b22-17-
InChIKeyBWFIOJSMXOAMCK-XLNRJJMWSA-N
XLogP2.99
TPSA161.38 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.63
LogP ≤ 52.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-amino-3-[amino-[4-[6-[[2-[4-[3-chloro-2-(trifluoromethoxy)phenyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]amino]-N-methylprop-2-enamide
CID 144992667
(Z)-2-amino-3-[amino-[2-fluoro-4-[6-[[2-[4-(1,1,1-trifluoropropan-2-yloxy)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]amino]-N-methylprop-2-enamide
CID 146527150
(Z)-2-amino-3-[amino-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]amino]-N-[[3-(trifluoromethoxy)phenyl]methyl]prop-2-enamide
CID 146527348
N-[6-[4-[4-(4-hydroxybutanoyl)triazol-1-yl]butyl]pyridazin-3-yl]-2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetamide
CID 159455395
N-methyl-1-[4-[6-[[(2S)-2-[4-[2-(trifluoromethoxy)phenyl]-2-pyridinyl]propanoyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide
CID 131999309
5-[4-[amino-[(Z)-2-amino-3-oxo-3-[[4-(trifluoromethyl)-2-pyridinyl]methylamino]prop-1-enyl]amino]butyl]-N-methyl-1,3,4-thiadiazole-2-carboxamide
CID 146527352
1-[(2S)-2-fluoro-4-[6-[[2-[4-(2,2,2-trifluoroethyl)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide
CID 162701159
(Z)-2-amino-3-[amino-[2-fluoro-4-(6-formamidopyridazin-3-yl)butyl]amino]-N-methylprop-2-enamide
CID 146527284
1-[4-[6-[[2-[4-[cyclopropyl(difluoro)methyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide
CID 139460854
1-[4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide;1-[(2R)-2-fluoro-4-[6-[2-oxo-3-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]propyl]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide;1-[(2R)-2-fluoro-4-[6-[2-oxo-3-[4-(trifluoromethyl)-2-pyridinyl]propyl]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide;1-[(2S)-2-fluoro-4-[6-[2-oxo-3-[4-(trifluoromethyl)-2-pyridinyl]propyl]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide;1-[(2R)-2-fluoro-4-[6-[(2-pyridin-2-ylacetyl)amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide;1-[(2S)-2-fluoro-4-[6-[(2-pyridin-2-ylacetyl)amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide;N-methyl-1-[4-[6-[2-oxo-3-[4-(1,1,1-trifluoropropan-2-yl)-2-pyridinyl]propyl]pyridazin-3-yl]butyl]triazole-4-carboxamide
CID 160718431
N-[6-(4-cyanobutyl)pyridazin-3-yl]-2-pyridin-2-ylacetamide
CID 164854097
tert-butyl N-[6-[2-oxo-2-[[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]-2-pyridinyl]carbamate
CID 90165802

Frequently Asked Questions

What is the IUPAC name of (Z)-2-amino-3-[amino-[4-[6-[[2-[4-[2-fluoro-3-(2-fluoropropan-2-yloxy)phenyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]amino]-N-methylprop-2-enamide?
The IUPAC name of (Z)-2-amino-3-[amino-[4-[6-[[2-[4-[2-fluoro-3-(2-fluoropropan-2-yloxy)phenyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]amino]-N-methylprop-2-enamide (CID 146527834) is (Z)-2-amino-3-[amino-[4-[6-[[2-[4-[2-fluoro-3-(2-fluoropropan-2-yloxy)phenyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]amino]-N-methylprop-2-enamide.
What is the SMILES notation for (Z)-2-amino-3-[amino-[4-[6-[[2-[4-[2-fluoro-3-(2-fluoropropan-2-yloxy)phenyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]amino]-N-methylprop-2-enamide?
The canonical SMILES for (Z)-2-amino-3-[amino-[4-[6-[[2-[4-[2-fluoro-3-(2-fluoropropan-2-yloxy)phenyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]amino]-N-methylprop-2-enamide is CNC(=O)/C(N)=C/N(N)CCCCc1ccc(NC(=O)Cc2cc(-c3cccc(OC(C)(C)F)c3F)ccn2)nn1.
What is the InChIKey of (Z)-2-amino-3-[amino-[4-[6-[[2-[4-[2-fluoro-3-(2-fluoropropan-2-yloxy)phenyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]amino]-N-methylprop-2-enamide?
The InChIKey is BWFIOJSMXOAMCK-XLNRJJMWSA-N. The full InChI is InChI=1S/C28H34F2N8O3/c1-28(2,30)41-23-9-6-8-21(26(23)29)18-12-13-34-20(15-18)16-25(39)35-24-11-10-19(36-37-24)7-4-5-14-38(32)17-22(31)27(40)33-3/h6,8-13,15,17H,4-5,7,14,16,31-32H2,1-3H3,(H,33,40)(H,35,37,39)/b22-17-.
What are the key properties of (Z)-2-amino-3-[amino-[4-[6-[[2-[4-[2-fluoro-3-(2-fluoropropan-2-yloxy)phenyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]amino]-N-methylprop-2-enamide?
(Z)-2-amino-3-[amino-[4-[6-[[2-[4-[2-fluoro-3-(2-fluoropropan-2-yloxy)phenyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]amino]-N-methylprop-2-enamide has a molecular weight of 568.63 g/mol, XLogP of 2.99, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-amino-3-[amino-[4-[6-[[2-[4-[2-fluoro-3-(2-fluoropropan-2-yloxy)phenyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]amino]-N-methylprop-2-enamide is sourced from PubChem (CID 146527834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).