(E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-methoxyquinolin-6-yl]-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]but-2-enamide;dihydrochloride

C27H29Cl3FN5O3 — CID 11592420

About (E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-methoxyquinolin-6-yl]-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]but-2-enamide;dihydrochloride

(E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-methoxyquinolin-6-yl]-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]but-2-enamide;dihydrochloride (PubChem CID 11592420) has the molecular formula C27H29Cl3FN5O3 and a molecular weight of 596.92 g/mol. Its IUPAC name is (E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-methoxyquinolin-6-yl]-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]but-2-enamide;dihydrochloride.

Molecular Properties

• Compound Name: (E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-methoxyquinolin-6-yl]-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]but-2-enamide;dihydrochloride
• PubChem CID: 11592420
• Molecular Formula: C27H29Cl3FN5O3
• Molecular Weight: 596.92 g/mol
• Exact Mass: 595.13
• IUPAC Name: (E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-methoxyquinolin-6-yl]-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]but-2-enamide;dihydrochloride
• SMILES: COC[C@@H]1CCCN1C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)c(C#N)cnc2cc1OC.Cl.Cl
• InChI: InChI=1S/C27H27ClFN5O3.2ClH/c1-36-16-19-5-3-9-34(19)10-4-6-26(35)33-24-12-20-23(13-25(24)37-2)31-15-17(14-30)27(20)32-18-7-8-22(29)21(28)11-18;;/h4,6-8,11-13,15,19H,3,5,9-10,16H2,1-2H3,(H,31,32)(H,33,35);2*1H/b6-4+;;/t19-;;/m0../s1
• InChIKey: OZUANRGJYCIIRU-XYKVZXJASA-N
• XLogP: 6.10
• TPSA: 99.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.92
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-fluoroanilino)-3-cyano-7-methoxyquinolin-6-yl]-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]but-2-enamide;dihydrochloride?

The IUPAC name of (E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-methoxyquinolin-6-yl]-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]but-2-enamide;dihydrochloride (CID 11592420) is (E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-methoxyquinolin-6-yl]-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]but-2-enamide;dihydrochloride.

What is the SMILES notation for (E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-methoxyquinolin-6-yl]-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]but-2-enamide;dihydrochloride?

The canonical SMILES for (E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-methoxyquinolin-6-yl]-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]but-2-enamide;dihydrochloride is COC[C@@H]1CCCN1C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)c(C#N)cnc2cc1OC.Cl.Cl.

What is the InChIKey of (E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-methoxyquinolin-6-yl]-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]but-2-enamide;dihydrochloride?

The InChIKey is OZUANRGJYCIIRU-XYKVZXJASA-N. The full InChI is InChI=1S/C27H27ClFN5O3.2ClH/c1-36-16-19-5-3-9-34(19)10-4-6-26(35)33-24-12-20-23(13-25(24)37-2)31-15-17(14-30)27(20)32-18-7-8-22(29)21(28)11-18;;/h4,6-8,11-13,15,19H,3,5,9-10,16H2,1-2H3,(H,31,32)(H,33,35);2*1H/b6-4+;;/t19-;;/m0../s1.

What are the key properties of (E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-methoxyquinolin-6-yl]-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]but-2-enamide;dihydrochloride?

(E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-methoxyquinolin-6-yl]-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]but-2-enamide;dihydrochloride has a molecular weight of 596.92 g/mol, XLogP of 6.10, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-methoxyquinolin-6-yl]-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]but-2-enamide;dihydrochloride is sourced from PubChem (CID 11592420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).