(E)-N-[3-acetyl-4-(4-chloro-3-fluoroanilino)-7-methoxy-7-methyl-8H-cinnolin-6-yl]-4-(3-methylpiperidin-1-yl)but-2-enamide

C28H33ClFN5O3 — CID 145053254

IUPAC(E)-N-[3-acetyl-4-(4-chloro-3-fluoroanilino)-7-methoxy-7-methyl-8H-cinnolin-6-yl]-4-(3-methylpiperidin-1-yl)but-2-enamide
SMILESCOC1(C)Cc2nnc(C(C)=O)c(Nc3ccc(Cl)c(F)c3)c2C=C1NC(=O)/C=C/CN1CCCC(C)C1
InChIInChI=1S/C28H33ClFN5O3/c1-17-7-5-11-35(16-17)12-6-8-25(37)32-24-14-20-23(15-28(24,3)38-4)33-34-26(18(2)36)27(20)31-19-9-10-21(29)22(30)13-19/h6,8-10,13-14,17H,5,7,11-12,15-16H2,1-4H3,(H,31,33)(H,32,37)/b8-6+
InChIKeyNPFYFUFCWUZEPD-SOFGYWHQSA-N
MW542.06 g/mol
LogP4.92
Rot. Bonds8

About (E)-N-[3-acetyl-4-(4-chloro-3-fluoroanilino)-7-methoxy-7-methyl-8H-cinnolin-6-yl]-4-(3-methylpiperidin-1-yl)but-2-enamide

(E)-N-[3-acetyl-4-(4-chloro-3-fluoroanilino)-7-methoxy-7-methyl-8H-cinnolin-6-yl]-4-(3-methylpiperidin-1-yl)but-2-enamide (PubChem CID 145053254) has the molecular formula C28H33ClFN5O3 and a molecular weight of 542.06 g/mol. Its IUPAC name is (E)-N-[3-acetyl-4-(4-chloro-3-fluoroanilino)-7-methoxy-7-methyl-8H-cinnolin-6-yl]-4-(3-methylpiperidin-1-yl)but-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-acetyl-4-(4-chloro-3-fluoroanilino)-7-methoxy-7-methyl-8H-cinnolin-6-yl]-4-(3-methylpiperidin-1-yl)but-2-enamide
PubChem CID145053254
Molecular FormulaC28H33ClFN5O3
Molecular Weight542.06 g/mol
Exact Mass541.23
IUPAC Name(E)-N-[3-acetyl-4-(4-chloro-3-fluoroanilino)-7-methoxy-7-methyl-8H-cinnolin-6-yl]-4-(3-methylpiperidin-1-yl)but-2-enamide
SMILESCOC1(C)Cc2nnc(C(C)=O)c(Nc3ccc(Cl)c(F)c3)c2C=C1NC(=O)/C=C/CN1CCCC(C)C1
InChIInChI=1S/C28H33ClFN5O3/c1-17-7-5-11-35(16-17)12-6-8-25(37)32-24-14-20-23(15-28(24,3)38-4)33-34-26(18(2)36)27(20)31-19-9-10-21(29)22(30)13-19/h6,8-10,13-14,17H,5,7,11-12,15-16H2,1-4H3,(H,31,33)(H,32,37)/b8-6+
InChIKeyNPFYFUFCWUZEPD-SOFGYWHQSA-N
XLogP4.92
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.06
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-N-[3-acetyl-4-(4-chloro-3-fluoroanilino)-7-methoxy-7-methyl-8H-cinnolin-6-yl]-4-(3-methylpiperidin-1-yl)but-2-enamide with MolForge

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Related Compounds

Methyl 6-(2-chloro-6-fluorophenyl)-4-[4-(4-methyl-2-oxopiperazin-1-yl)anilino]pyridazine-3-carboxylate
CID 149920878
Methyl 6-(2-chloro-6-fluorophenyl)-4-(4-morpholin-4-ylanilino)pyridazine-3-carboxylate
CID 151927451
Methyl 6-(2-chloro-6-fluorophenyl)-4-[4-(4-cyclopropyl-2-oxopiperazin-1-yl)anilino]pyridazine-3-carboxylate
CID 152178668
Methyl 6-(2-chloro-6-fluorophenyl)-4-[4-(morpholine-4-carbonyl)anilino]pyridazine-3-carboxylate
CID 152272078
Methyl 6-(2-chloro-6-fluorophenyl)-4-[4-[4-(oxetan-3-yl)-2-oxopiperazin-1-yl]anilino]pyridazine-3-carboxylate
CID 163817206

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-acetyl-4-(4-chloro-3-fluoroanilino)-7-methoxy-7-methyl-8H-cinnolin-6-yl]-4-(3-methylpiperidin-1-yl)but-2-enamide?
The IUPAC name of (E)-N-[3-acetyl-4-(4-chloro-3-fluoroanilino)-7-methoxy-7-methyl-8H-cinnolin-6-yl]-4-(3-methylpiperidin-1-yl)but-2-enamide (CID 145053254) is (E)-N-[3-acetyl-4-(4-chloro-3-fluoroanilino)-7-methoxy-7-methyl-8H-cinnolin-6-yl]-4-(3-methylpiperidin-1-yl)but-2-enamide.
What is the SMILES notation for (E)-N-[3-acetyl-4-(4-chloro-3-fluoroanilino)-7-methoxy-7-methyl-8H-cinnolin-6-yl]-4-(3-methylpiperidin-1-yl)but-2-enamide?
The canonical SMILES for (E)-N-[3-acetyl-4-(4-chloro-3-fluoroanilino)-7-methoxy-7-methyl-8H-cinnolin-6-yl]-4-(3-methylpiperidin-1-yl)but-2-enamide is COC1(C)Cc2nnc(C(C)=O)c(Nc3ccc(Cl)c(F)c3)c2C=C1NC(=O)/C=C/CN1CCCC(C)C1.
What is the InChIKey of (E)-N-[3-acetyl-4-(4-chloro-3-fluoroanilino)-7-methoxy-7-methyl-8H-cinnolin-6-yl]-4-(3-methylpiperidin-1-yl)but-2-enamide?
The InChIKey is NPFYFUFCWUZEPD-SOFGYWHQSA-N. The full InChI is InChI=1S/C28H33ClFN5O3/c1-17-7-5-11-35(16-17)12-6-8-25(37)32-24-14-20-23(15-28(24,3)38-4)33-34-26(18(2)36)27(20)31-19-9-10-21(29)22(30)13-19/h6,8-10,13-14,17H,5,7,11-12,15-16H2,1-4H3,(H,31,33)(H,32,37)/b8-6+.
What are the key properties of (E)-N-[3-acetyl-4-(4-chloro-3-fluoroanilino)-7-methoxy-7-methyl-8H-cinnolin-6-yl]-4-(3-methylpiperidin-1-yl)but-2-enamide?
(E)-N-[3-acetyl-4-(4-chloro-3-fluoroanilino)-7-methoxy-7-methyl-8H-cinnolin-6-yl]-4-(3-methylpiperidin-1-yl)but-2-enamide has a molecular weight of 542.06 g/mol, XLogP of 4.92, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-acetyl-4-(4-chloro-3-fluoroanilino)-7-methoxy-7-methyl-8H-cinnolin-6-yl]-4-(3-methylpiperidin-1-yl)but-2-enamide is sourced from PubChem (CID 145053254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).