3-[4-[7-[(3-ethylimidazol-4-yl)amino]-1-azacyclohepta-1,3,5,6-tetraen-3-yl]-2-fluorophenyl]-1-imino-1-[2-[1-(trifluoromethyl)cyclopropyl]pyran-4-yl]propan-2-one

C29H23F4N5O2 — CID 162598312

About 3-[4-[7-[(3-ethylimidazol-4-yl)amino]-1-azacyclohepta-1,3,5,6-tetraen-3-yl]-2-fluorophenyl]-1-imino-1-[2-[1-(trifluoromethyl)cyclopropyl]pyran-4-yl]propan-2-one

3-[4-[7-[(3-ethylimidazol-4-yl)amino]-1-azacyclohepta-1,3,5,6-tetraen-3-yl]-2-fluorophenyl]-1-imino-1-[2-[1-(trifluoromethyl)cyclopropyl]pyran-4-yl]propan-2-one (PubChem CID 162598312) has the molecular formula C29H23F4N5O2 and a molecular weight of 549.53 g/mol. Its IUPAC name is 3-[4-[7-[(3-ethylimidazol-4-yl)amino]-1-azacyclohepta-1,3,5,6-tetraen-3-yl]-2-fluorophenyl]-1-imino-1-[2-[1-(trifluoromethyl)cyclopropyl]pyran-4-yl]propan-2-one.

Molecular Properties

• Compound Name: 3-[4-[7-[(3-ethylimidazol-4-yl)amino]-1-azacyclohepta-1,3,5,6-tetraen-3-yl]-2-fluorophenyl]-1-imino-1-[2-[1-(trifluoromethyl)cyclopropyl]pyran-4-yl]propan-2-one
• PubChem CID: 162598312
• Molecular Formula: C29H23F4N5O2
• Molecular Weight: 549.53 g/mol
• Exact Mass: 549.18
• IUPAC Name: 3-[4-[7-[(3-ethylimidazol-4-yl)amino]-1-azacyclohepta-1,3,5,6-tetraen-3-yl]-2-fluorophenyl]-1-imino-1-[2-[1-(trifluoromethyl)cyclopropyl]pyran-4-yl]propan-2-one
• SMILES: [H]/N=C(\C(=O)Cc1ccc(C2=CC=C=C(Nc3cncn3CC)N=C2)cc1F)C1=C=COC(C2(C(F)(F)F)CC2)=C1
• InChI: InChI=1S/C29H23F4N5O2/c1-2-38-17-35-16-26(38)37-25-5-3-4-21(15-36-25)18-6-7-19(22(30)12-18)13-23(39)27(34)20-8-11-40-24(14-20)28(9-10-28)29(31,32)33/h3-4,6-7,11-12,14-17,34,37H,2,9-10,13H2,1H3/b34-27-
• InChIKey: BBXKITFYNOVNCF-YLHCSOALSA-N
• XLogP: 6.05
• TPSA: 92.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.53
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[7-[(3-ethylimidazol-4-yl)amino]-1-azacyclohepta-1,3,5,6-tetraen-3-yl]-2-fluorophenyl]-1-imino-1-[2-[1-(trifluoromethyl)cyclopropyl]pyran-4-yl]propan-2-one?

The IUPAC name of 3-[4-[7-[(3-ethylimidazol-4-yl)amino]-1-azacyclohepta-1,3,5,6-tetraen-3-yl]-2-fluorophenyl]-1-imino-1-[2-[1-(trifluoromethyl)cyclopropyl]pyran-4-yl]propan-2-one (CID 162598312) is 3-[4-[7-[(3-ethylimidazol-4-yl)amino]-1-azacyclohepta-1,3,5,6-tetraen-3-yl]-2-fluorophenyl]-1-imino-1-[2-[1-(trifluoromethyl)cyclopropyl]pyran-4-yl]propan-2-one.

What is the SMILES notation for 3-[4-[7-[(3-ethylimidazol-4-yl)amino]-1-azacyclohepta-1,3,5,6-tetraen-3-yl]-2-fluorophenyl]-1-imino-1-[2-[1-(trifluoromethyl)cyclopropyl]pyran-4-yl]propan-2-one?

The canonical SMILES for 3-[4-[7-[(3-ethylimidazol-4-yl)amino]-1-azacyclohepta-1,3,5,6-tetraen-3-yl]-2-fluorophenyl]-1-imino-1-[2-[1-(trifluoromethyl)cyclopropyl]pyran-4-yl]propan-2-one is [H]/N=C(\C(=O)Cc1ccc(C2=CC=C=C(Nc3cncn3CC)N=C2)cc1F)C1=C=COC(C2(C(F)(F)F)CC2)=C1.

What is the InChIKey of 3-[4-[7-[(3-ethylimidazol-4-yl)amino]-1-azacyclohepta-1,3,5,6-tetraen-3-yl]-2-fluorophenyl]-1-imino-1-[2-[1-(trifluoromethyl)cyclopropyl]pyran-4-yl]propan-2-one?

The InChIKey is BBXKITFYNOVNCF-YLHCSOALSA-N. The full InChI is InChI=1S/C29H23F4N5O2/c1-2-38-17-35-16-26(38)37-25-5-3-4-21(15-36-25)18-6-7-19(22(30)12-18)13-23(39)27(34)20-8-11-40-24(14-20)28(9-10-28)29(31,32)33/h3-4,6-7,11-12,14-17,34,37H,2,9-10,13H2,1H3/b34-27-.

What are the key properties of 3-[4-[7-[(3-ethylimidazol-4-yl)amino]-1-azacyclohepta-1,3,5,6-tetraen-3-yl]-2-fluorophenyl]-1-imino-1-[2-[1-(trifluoromethyl)cyclopropyl]pyran-4-yl]propan-2-one?

3-[4-[7-[(3-ethylimidazol-4-yl)amino]-1-azacyclohepta-1,3,5,6-tetraen-3-yl]-2-fluorophenyl]-1-imino-1-[2-[1-(trifluoromethyl)cyclopropyl]pyran-4-yl]propan-2-one has a molecular weight of 549.53 g/mol, XLogP of 6.05, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[7-[(3-ethylimidazol-4-yl)amino]-1-azacyclohepta-1,3,5,6-tetraen-3-yl]-2-fluorophenyl]-1-imino-1-[2-[1-(trifluoromethyl)cyclopropyl]pyran-4-yl]propan-2-one is sourced from PubChem (CID 162598312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).