3-[2-cyano-2-(thiolan-1-ylidene)acetyl]-N-[3-(difluoromethyl)-4-fluorophenyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide

C23H22F3N3O2S — CID 162613069

About 3-[2-cyano-2-(thiolan-1-ylidene)acetyl]-N-[3-(difluoromethyl)-4-fluorophenyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide

3-[2-cyano-2-(thiolan-1-ylidene)acetyl]-N-[3-(difluoromethyl)-4-fluorophenyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide (PubChem CID 162613069) has the molecular formula C23H22F3N3O2S and a molecular weight of 461.51 g/mol. Its IUPAC name is 3-[2-cyano-2-(thiolan-1-ylidene)acetyl]-N-[3-(difluoromethyl)-4-fluorophenyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide.

Molecular Properties

• Compound Name: 3-[2-cyano-2-(thiolan-1-ylidene)acetyl]-N-[3-(difluoromethyl)-4-fluorophenyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide
• PubChem CID: 162613069
• Molecular Formula: C23H22F3N3O2S
• Molecular Weight: 461.51 g/mol
• Exact Mass: 461.14
• IUPAC Name: 3-[2-cyano-2-(thiolan-1-ylidene)acetyl]-N-[3-(difluoromethyl)-4-fluorophenyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide
• SMILES: Cc1c(C(=O)Nc2ccc(F)c(C(F)F)c2)c2n(c1C(=O)C(C#N)=S1CCCC1)CCC2
• InChI: InChI=1S/C23H22F3N3O2S/c1-13-19(23(31)28-14-6-7-16(24)15(11-14)22(25)26)17-5-4-8-29(17)20(13)21(30)18(12-27)32-9-2-3-10-32/h6-7,11,22H,2-5,8-10H2,1H3,(H,28,31)
• InChIKey: JOWSPZGIWFWEOV-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 74.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.51
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-cyano-2-(thiolan-1-ylidene)acetyl]-N-[3-(difluoromethyl)-4-fluorophenyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide?

The IUPAC name of 3-[2-cyano-2-(thiolan-1-ylidene)acetyl]-N-[3-(difluoromethyl)-4-fluorophenyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide (CID 162613069) is 3-[2-cyano-2-(thiolan-1-ylidene)acetyl]-N-[3-(difluoromethyl)-4-fluorophenyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide.

What is the SMILES notation for 3-[2-cyano-2-(thiolan-1-ylidene)acetyl]-N-[3-(difluoromethyl)-4-fluorophenyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide?

The canonical SMILES for 3-[2-cyano-2-(thiolan-1-ylidene)acetyl]-N-[3-(difluoromethyl)-4-fluorophenyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide is Cc1c(C(=O)Nc2ccc(F)c(C(F)F)c2)c2n(c1C(=O)C(C#N)=S1CCCC1)CCC2.

What is the InChIKey of 3-[2-cyano-2-(thiolan-1-ylidene)acetyl]-N-[3-(difluoromethyl)-4-fluorophenyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide?

The InChIKey is JOWSPZGIWFWEOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O2S/c1-13-19(23(31)28-14-6-7-16(24)15(11-14)22(25)26)17-5-4-8-29(17)20(13)21(30)18(12-27)32-9-2-3-10-32/h6-7,11,22H,2-5,8-10H2,1H3,(H,28,31).

What are the key properties of 3-[2-cyano-2-(thiolan-1-ylidene)acetyl]-N-[3-(difluoromethyl)-4-fluorophenyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide?

3-[2-cyano-2-(thiolan-1-ylidene)acetyl]-N-[3-(difluoromethyl)-4-fluorophenyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide has a molecular weight of 461.51 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-cyano-2-(thiolan-1-ylidene)acetyl]-N-[3-(difluoromethyl)-4-fluorophenyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide is sourced from PubChem (CID 162613069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).