(Z,2E)-2-ethylidene-5,5-difluoro-N-[3-[2-(2-hydroxyethylamino)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-4-(methylideneamino)hex-3-enamide

C27H33F2N5O3 — CID 138714222

About (Z,2E)-2-ethylidene-5,5-difluoro-N-[3-[2-(2-hydroxyethylamino)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-4-(methylideneamino)hex-3-enamide

(Z,2E)-2-ethylidene-5,5-difluoro-N-[3-[2-(2-hydroxyethylamino)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-4-(methylideneamino)hex-3-enamide (PubChem CID 138714222) has the molecular formula C27H33F2N5O3 and a molecular weight of 513.59 g/mol. Its IUPAC name is (Z,2E)-2-ethylidene-5,5-difluoro-N-[3-[2-(2-hydroxyethylamino)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-4-(methylideneamino)hex-3-enamide.

Molecular Properties

• Compound Name: (Z,2E)-2-ethylidene-5,5-difluoro-N-[3-[2-(2-hydroxyethylamino)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-4-(methylideneamino)hex-3-enamide
• PubChem CID: 138714222
• Molecular Formula: C27H33F2N5O3
• Molecular Weight: 513.59 g/mol
• Exact Mass: 513.26
• IUPAC Name: (Z,2E)-2-ethylidene-5,5-difluoro-N-[3-[2-(2-hydroxyethylamino)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-4-(methylideneamino)hex-3-enamide
• SMILES: C=N/C(=C\C(=C/C)C(=O)Nc1ccc(C)c(-c2cc(NCCO)nc(N3CCOCC3)c2)c1)C(C)(F)F
• InChI: InChI=1S/C27H33F2N5O3/c1-5-19(14-23(30-4)27(3,28)29)26(36)32-21-7-6-18(2)22(17-21)20-15-24(31-8-11-35)33-25(16-20)34-9-12-37-13-10-34/h5-7,14-17,35H,4,8-13H2,1-3H3,(H,31,33)(H,32,36)/b19-5+,23-14-
• InChIKey: PJSDAGYGZYUQPL-LGOWWHFASA-N
• XLogP: 4.42
• TPSA: 99.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.59
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z,2E)-2-ethylidene-5,5-difluoro-N-[3-[2-(2-hydroxyethylamino)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-4-(methylideneamino)hex-3-enamide?

The IUPAC name of (Z,2E)-2-ethylidene-5,5-difluoro-N-[3-[2-(2-hydroxyethylamino)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-4-(methylideneamino)hex-3-enamide (CID 138714222) is (Z,2E)-2-ethylidene-5,5-difluoro-N-[3-[2-(2-hydroxyethylamino)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-4-(methylideneamino)hex-3-enamide.

What is the SMILES notation for (Z,2E)-2-ethylidene-5,5-difluoro-N-[3-[2-(2-hydroxyethylamino)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-4-(methylideneamino)hex-3-enamide?

The canonical SMILES for (Z,2E)-2-ethylidene-5,5-difluoro-N-[3-[2-(2-hydroxyethylamino)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-4-(methylideneamino)hex-3-enamide is C=N/C(=C\C(=C/C)C(=O)Nc1ccc(C)c(-c2cc(NCCO)nc(N3CCOCC3)c2)c1)C(C)(F)F.

What is the InChIKey of (Z,2E)-2-ethylidene-5,5-difluoro-N-[3-[2-(2-hydroxyethylamino)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-4-(methylideneamino)hex-3-enamide?

The InChIKey is PJSDAGYGZYUQPL-LGOWWHFASA-N. The full InChI is InChI=1S/C27H33F2N5O3/c1-5-19(14-23(30-4)27(3,28)29)26(36)32-21-7-6-18(2)22(17-21)20-15-24(31-8-11-35)33-25(16-20)34-9-12-37-13-10-34/h5-7,14-17,35H,4,8-13H2,1-3H3,(H,31,33)(H,32,36)/b19-5+,23-14-.

What are the key properties of (Z,2E)-2-ethylidene-5,5-difluoro-N-[3-[2-(2-hydroxyethylamino)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-4-(methylideneamino)hex-3-enamide?

(Z,2E)-2-ethylidene-5,5-difluoro-N-[3-[2-(2-hydroxyethylamino)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-4-(methylideneamino)hex-3-enamide has a molecular weight of 513.59 g/mol, XLogP of 4.42, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z,2E)-2-ethylidene-5,5-difluoro-N-[3-[2-(2-hydroxyethylamino)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-4-(methylideneamino)hex-3-enamide is sourced from PubChem (CID 138714222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).