(Z)-3-[5-[6-[(2S)-2-ethylmorpholin-4-yl]-2-pyridinyl]-1H-imidazol-2-yl]-1-[2-(3-fluorophenyl)pyrrolidin-1-yl]prop-2-en-1-imine

C27H31FN6O — CID 143894931

About (Z)-3-[5-[6-[(2S)-2-ethylmorpholin-4-yl]-2-pyridinyl]-1H-imidazol-2-yl]-1-[2-(3-fluorophenyl)pyrrolidin-1-yl]prop-2-en-1-imine

(Z)-3-[5-[6-[(2S)-2-ethylmorpholin-4-yl]-2-pyridinyl]-1H-imidazol-2-yl]-1-[2-(3-fluorophenyl)pyrrolidin-1-yl]prop-2-en-1-imine (PubChem CID 143894931) has the molecular formula C27H31FN6O and a molecular weight of 474.58 g/mol. Its IUPAC name is (Z)-3-[5-[6-[(2S)-2-ethylmorpholin-4-yl]-2-pyridinyl]-1H-imidazol-2-yl]-1-[2-(3-fluorophenyl)pyrrolidin-1-yl]prop-2-en-1-imine.

Molecular Properties

• Compound Name: (Z)-3-[5-[6-[(2S)-2-ethylmorpholin-4-yl]-2-pyridinyl]-1H-imidazol-2-yl]-1-[2-(3-fluorophenyl)pyrrolidin-1-yl]prop-2-en-1-imine
• PubChem CID: 143894931
• Molecular Formula: C27H31FN6O
• Molecular Weight: 474.58 g/mol
• Exact Mass: 474.25
• IUPAC Name: (Z)-3-[5-[6-[(2S)-2-ethylmorpholin-4-yl]-2-pyridinyl]-1H-imidazol-2-yl]-1-[2-(3-fluorophenyl)pyrrolidin-1-yl]prop-2-en-1-imine
• SMILES: [H]/N=C(/C=C\c1ncc(-c2cccc(N3CCO[C@@H](CC)C3)n2)[nH]1)N1CCCC1c1cccc(F)c1
• InChI: InChI=1S/C27H31FN6O/c1-2-21-18-33(14-15-35-21)27-10-4-8-22(32-27)23-17-30-26(31-23)12-11-25(29)34-13-5-9-24(34)19-6-3-7-20(28)16-19/h3-4,6-8,10-12,16-17,21,24,29H,2,5,9,13-15,18H2,1H3,(H,30,31)/b12-11-,29-25-/t21-,24?/m0/s1
• InChIKey: CGYCULQKBDFBPE-WDZQRGDKSA-N
• XLogP: 5.05
• TPSA: 81.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.58
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[5-[6-[(2S)-2-ethylmorpholin-4-yl]-2-pyridinyl]-1H-imidazol-2-yl]-1-[2-(3-fluorophenyl)pyrrolidin-1-yl]prop-2-en-1-imine?

The IUPAC name of (Z)-3-[5-[6-[(2S)-2-ethylmorpholin-4-yl]-2-pyridinyl]-1H-imidazol-2-yl]-1-[2-(3-fluorophenyl)pyrrolidin-1-yl]prop-2-en-1-imine (CID 143894931) is (Z)-3-[5-[6-[(2S)-2-ethylmorpholin-4-yl]-2-pyridinyl]-1H-imidazol-2-yl]-1-[2-(3-fluorophenyl)pyrrolidin-1-yl]prop-2-en-1-imine.

What is the SMILES notation for (Z)-3-[5-[6-[(2S)-2-ethylmorpholin-4-yl]-2-pyridinyl]-1H-imidazol-2-yl]-1-[2-(3-fluorophenyl)pyrrolidin-1-yl]prop-2-en-1-imine?

The canonical SMILES for (Z)-3-[5-[6-[(2S)-2-ethylmorpholin-4-yl]-2-pyridinyl]-1H-imidazol-2-yl]-1-[2-(3-fluorophenyl)pyrrolidin-1-yl]prop-2-en-1-imine is [H]/N=C(/C=C\c1ncc(-c2cccc(N3CCO[C@@H](CC)C3)n2)[nH]1)N1CCCC1c1cccc(F)c1.

What is the InChIKey of (Z)-3-[5-[6-[(2S)-2-ethylmorpholin-4-yl]-2-pyridinyl]-1H-imidazol-2-yl]-1-[2-(3-fluorophenyl)pyrrolidin-1-yl]prop-2-en-1-imine?

The InChIKey is CGYCULQKBDFBPE-WDZQRGDKSA-N. The full InChI is InChI=1S/C27H31FN6O/c1-2-21-18-33(14-15-35-21)27-10-4-8-22(32-27)23-17-30-26(31-23)12-11-25(29)34-13-5-9-24(34)19-6-3-7-20(28)16-19/h3-4,6-8,10-12,16-17,21,24,29H,2,5,9,13-15,18H2,1H3,(H,30,31)/b12-11-,29-25-/t21-,24?/m0/s1.

What are the key properties of (Z)-3-[5-[6-[(2S)-2-ethylmorpholin-4-yl]-2-pyridinyl]-1H-imidazol-2-yl]-1-[2-(3-fluorophenyl)pyrrolidin-1-yl]prop-2-en-1-imine?

(Z)-3-[5-[6-[(2S)-2-ethylmorpholin-4-yl]-2-pyridinyl]-1H-imidazol-2-yl]-1-[2-(3-fluorophenyl)pyrrolidin-1-yl]prop-2-en-1-imine has a molecular weight of 474.58 g/mol, XLogP of 5.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[5-[6-[(2S)-2-ethylmorpholin-4-yl]-2-pyridinyl]-1H-imidazol-2-yl]-1-[2-(3-fluorophenyl)pyrrolidin-1-yl]prop-2-en-1-imine is sourced from PubChem (CID 143894931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).