(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

C26H28ClF3N8O3 — CID 144992667

IUPAC(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
SMILESCNC(=O)/C(N)=C/N(N)CCCCc1ccc(NC(=O)Cc2cc(-c3cccc(Cl)c3OC(F)(F)F)ccn2)nn1
InChIInChI=1S/C26H28ClF3N8O3/c1-33-25(40)21(31)15-38(32)12-3-2-5-17-8-9-22(37-36-17)35-23(39)14-18-13-16(10-11-34-18)19-6-4-7-20(27)24(19)41-26(28,29)30/h4,6-11,13,15H,2-3,5,12,14,31-32H2,1H3,(H,33,40)(H,35,37,39)/b21-15-
InChIKeyPWPIJTKOVCMWME-QNGOZBTKSA-N
MW593.01 g/mol
LogP3.32
Rot. Bonds12

About (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

(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 (PubChem CID 144992667) has the molecular formula C26H28ClF3N8O3 and a molecular weight of 593.01 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID144992667
Molecular FormulaC26H28ClF3N8O3
Molecular Weight593.01 g/mol
Exact Mass592.19
IUPAC Name(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
SMILESCNC(=O)/C(N)=C/N(N)CCCCc1ccc(NC(=O)Cc2cc(-c3cccc(Cl)c3OC(F)(F)F)ccn2)nn1
InChIInChI=1S/C26H28ClF3N8O3/c1-33-25(40)21(31)15-38(32)12-3-2-5-17-8-9-22(37-36-17)35-23(39)14-18-13-16(10-11-34-18)19-6-4-7-20(27)24(19)41-26(28,29)30/h4,6-11,13,15H,2-3,5,12,14,31-32H2,1H3,(H,33,40)(H,35,37,39)/b21-15-
InChIKeyPWPIJTKOVCMWME-QNGOZBTKSA-N
XLogP3.32
TPSA161.38 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.01
LogP ≤ 53.32
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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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CNC(=O)/C(N)=C/N(N)CCCCc1ccc(NC(=O)Cc2cc(-c3cccc(Cl)c3OC(F)(F)F)ccn2)nn1.
What is the InChIKey of (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?
The InChIKey is PWPIJTKOVCMWME-QNGOZBTKSA-N. The full InChI is InChI=1S/C26H28ClF3N8O3/c1-33-25(40)21(31)15-38(32)12-3-2-5-17-8-9-22(37-36-17)35-23(39)14-18-13-16(10-11-34-18)19-6-4-7-20(27)24(19)41-26(28,29)30/h4,6-11,13,15H,2-3,5,12,14,31-32H2,1H3,(H,33,40)(H,35,37,39)/b21-15-.
What are the key properties of (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?
(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 has a molecular weight of 593.01 g/mol, XLogP of 3.32, 12 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-[3-chloro-2-(trifluoromethoxy)phenyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]amino]-N-methylprop-2-enamide is sourced from PubChem (CID 144992667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).