1-[3-[4-[1-(difluoromethyl)pyrrol-3-yl]-6-(4-fluorophenyl)-3-pyridinyl]pyrrolidin-1-yl]prop-2-en-1-one

C23H20F3N3O — CID 169043539

About 1-[3-[4-[1-(difluoromethyl)pyrrol-3-yl]-6-(4-fluorophenyl)-3-pyridinyl]pyrrolidin-1-yl]prop-2-en-1-one

1-[3-[4-[1-(difluoromethyl)pyrrol-3-yl]-6-(4-fluorophenyl)-3-pyridinyl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 169043539) has the molecular formula C23H20F3N3O and a molecular weight of 411.43 g/mol. Its IUPAC name is 1-[3-[4-[1-(difluoromethyl)pyrrol-3-yl]-6-(4-fluorophenyl)-3-pyridinyl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[4-[1-(difluoromethyl)pyrrol-3-yl]-6-(4-fluorophenyl)-3-pyridinyl]pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 169043539
• Molecular Formula: C23H20F3N3O
• Molecular Weight: 411.43 g/mol
• Exact Mass: 411.16
• IUPAC Name: 1-[3-[4-[1-(difluoromethyl)pyrrol-3-yl]-6-(4-fluorophenyl)-3-pyridinyl]pyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(c2cnc(-c3ccc(F)cc3)cc2-c2ccn(C(F)F)c2)C1
• InChI: InChI=1S/C23H20F3N3O/c1-2-22(30)28-9-7-17(13-28)20-12-27-21(15-3-5-18(24)6-4-15)11-19(20)16-8-10-29(14-16)23(25)26/h2-6,8,10-12,14,17,23H,1,7,9,13H2
• InChIKey: HIKSIORLULVDCX-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 38.13 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	411.43
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[1-(difluoromethyl)pyrrol-3-yl]-6-(4-fluorophenyl)-3-pyridinyl]pyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[3-[4-[1-(difluoromethyl)pyrrol-3-yl]-6-(4-fluorophenyl)-3-pyridinyl]pyrrolidin-1-yl]prop-2-en-1-one (CID 169043539) is 1-[3-[4-[1-(difluoromethyl)pyrrol-3-yl]-6-(4-fluorophenyl)-3-pyridinyl]pyrrolidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[3-[4-[1-(difluoromethyl)pyrrol-3-yl]-6-(4-fluorophenyl)-3-pyridinyl]pyrrolidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[3-[4-[1-(difluoromethyl)pyrrol-3-yl]-6-(4-fluorophenyl)-3-pyridinyl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(c2cnc(-c3ccc(F)cc3)cc2-c2ccn(C(F)F)c2)C1.

What is the InChIKey of 1-[3-[4-[1-(difluoromethyl)pyrrol-3-yl]-6-(4-fluorophenyl)-3-pyridinyl]pyrrolidin-1-yl]prop-2-en-1-one?

The InChIKey is HIKSIORLULVDCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N3O/c1-2-22(30)28-9-7-17(13-28)20-12-27-21(15-3-5-18(24)6-4-15)11-19(20)16-8-10-29(14-16)23(25)26/h2-6,8,10-12,14,17,23H,1,7,9,13H2.

What are the key properties of 1-[3-[4-[1-(difluoromethyl)pyrrol-3-yl]-6-(4-fluorophenyl)-3-pyridinyl]pyrrolidin-1-yl]prop-2-en-1-one?

1-[3-[4-[1-(difluoromethyl)pyrrol-3-yl]-6-(4-fluorophenyl)-3-pyridinyl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 411.43 g/mol, XLogP of 5.25, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-[1-(difluoromethyl)pyrrol-3-yl]-6-(4-fluorophenyl)-3-pyridinyl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 169043539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).