(E)-N-[4-[3-chloro-4-[(6-propan-2-yl-3-pyridinyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide;ethane;fluoromethane

C36H44ClFN6O3 — CID 177179246

About (E)-N-[4-[3-chloro-4-[(6-propan-2-yl-3-pyridinyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide;ethane;fluoromethane

(E)-N-[4-[3-chloro-4-[(6-propan-2-yl-3-pyridinyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide;ethane;fluoromethane (PubChem CID 177179246) has the molecular formula C36H44ClFN6O3 and a molecular weight of 663.24 g/mol. Its IUPAC name is (E)-N-[4-[3-chloro-4-[(6-propan-2-yl-3-pyridinyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide;ethane;fluoromethane.

Molecular Properties

• Compound Name: (E)-N-[4-[3-chloro-4-[(6-propan-2-yl-3-pyridinyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide;ethane;fluoromethane
• PubChem CID: 177179246
• Molecular Formula: C36H44ClFN6O3
• Molecular Weight: 663.24 g/mol
• Exact Mass: 662.31
• IUPAC Name: (E)-N-[4-[3-chloro-4-[(6-propan-2-yl-3-pyridinyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide;ethane;fluoromethane
• SMILES: CC.CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccc(C(C)C)nc4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C.CF
• InChI: InChI=1S/C33H35ClN6O3.C2H6.CH3F/c1-6-42-31-16-28-25(15-29(31)39-32(41)8-7-13-40(4)5)33(23(17-35)19-37-28)38-24-10-12-30(26(34)14-24)43-20-22-9-11-27(21(2)3)36-18-22;2*1-2/h7-12,14-16,18-19,21H,6,13,20H2,1-5H3,(H,37,38)(H,39,41);1-2H3;1H3/b8-7+
• InChIKey: ULZGQCFEOJBVJI-MIIBGCIDSA-N
• XLogP: 8.67
• TPSA: 112.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.24
LogP ≤ 5	8.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[3-chloro-4-[(6-propan-2-yl-3-pyridinyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide;ethane;fluoromethane?

The IUPAC name of (E)-N-[4-[3-chloro-4-[(6-propan-2-yl-3-pyridinyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide;ethane;fluoromethane (CID 177179246) is (E)-N-[4-[3-chloro-4-[(6-propan-2-yl-3-pyridinyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide;ethane;fluoromethane.

What is the SMILES notation for (E)-N-[4-[3-chloro-4-[(6-propan-2-yl-3-pyridinyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide;ethane;fluoromethane?

The canonical SMILES for (E)-N-[4-[3-chloro-4-[(6-propan-2-yl-3-pyridinyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide;ethane;fluoromethane is CC.CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccc(C(C)C)nc4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C.CF.

What is the InChIKey of (E)-N-[4-[3-chloro-4-[(6-propan-2-yl-3-pyridinyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide;ethane;fluoromethane?

The InChIKey is ULZGQCFEOJBVJI-MIIBGCIDSA-N. The full InChI is InChI=1S/C33H35ClN6O3.C2H6.CH3F/c1-6-42-31-16-28-25(15-29(31)39-32(41)8-7-13-40(4)5)33(23(17-35)19-37-28)38-24-10-12-30(26(34)14-24)43-20-22-9-11-27(21(2)3)36-18-22;2*1-2/h7-12,14-16,18-19,21H,6,13,20H2,1-5H3,(H,37,38)(H,39,41);1-2H3;1H3/b8-7+;;.

What are the key properties of (E)-N-[4-[3-chloro-4-[(6-propan-2-yl-3-pyridinyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide;ethane;fluoromethane?

(E)-N-[4-[3-chloro-4-[(6-propan-2-yl-3-pyridinyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide;ethane;fluoromethane has a molecular weight of 663.24 g/mol, XLogP of 8.67, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[4-[3-chloro-4-[(6-propan-2-yl-3-pyridinyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide;ethane;fluoromethane is sourced from PubChem (CID 177179246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).