N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-1-[2-oxo-2-[[3-(trifluoromethyl)oxetan-3-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide

C20H16F6N4O4 — CID 175360975

About N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-1-[2-oxo-2-[[3-(trifluoromethyl)oxetan-3-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide

N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-1-[2-oxo-2-[[3-(trifluoromethyl)oxetan-3-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide (PubChem CID 175360975) has the molecular formula C20H16F6N4O4 and a molecular weight of 490.36 g/mol. Its IUPAC name is N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-1-[2-oxo-2-[[3-(trifluoromethyl)oxetan-3-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-1-[2-oxo-2-[[3-(trifluoromethyl)oxetan-3-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide
• PubChem CID: 175360975
• Molecular Formula: C20H16F6N4O4
• Molecular Weight: 490.36 g/mol
• Exact Mass: 490.11
• IUPAC Name: N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-1-[2-oxo-2-[[3-(trifluoromethyl)oxetan-3-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide
• SMILES: O=C(NC1(C(F)(F)F)COC1)C(=O)c1cc(C(=O)Nc2ccnc(C(F)F)c2F)n2c1CCC2
• InChI: InChI=1S/C20H16F6N4O4/c21-13-10(3-4-27-14(13)16(22)23)28-17(32)12-6-9(11-2-1-5-30(11)12)15(31)18(33)29-19(7-34-8-19)20(24,25)26/h3-4,6,16H,1-2,5,7-8H2,(H,29,33)(H,27,28,32)
• InChIKey: KFDWXWNTVVGGQZ-UHFFFAOYSA-N
• XLogP: 2.79
• TPSA: 102.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.36
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-1-[2-oxo-2-[[3-(trifluoromethyl)oxetan-3-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide?

The IUPAC name of N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-1-[2-oxo-2-[[3-(trifluoromethyl)oxetan-3-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide (CID 175360975) is N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-1-[2-oxo-2-[[3-(trifluoromethyl)oxetan-3-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide.

What is the SMILES notation for N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-1-[2-oxo-2-[[3-(trifluoromethyl)oxetan-3-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide?

The canonical SMILES for N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-1-[2-oxo-2-[[3-(trifluoromethyl)oxetan-3-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide is O=C(NC1(C(F)(F)F)COC1)C(=O)c1cc(C(=O)Nc2ccnc(C(F)F)c2F)n2c1CCC2.

What is the InChIKey of N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-1-[2-oxo-2-[[3-(trifluoromethyl)oxetan-3-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide?

The InChIKey is KFDWXWNTVVGGQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F6N4O4/c21-13-10(3-4-27-14(13)16(22)23)28-17(32)12-6-9(11-2-1-5-30(11)12)15(31)18(33)29-19(7-34-8-19)20(24,25)26/h3-4,6,16H,1-2,5,7-8H2,(H,29,33)(H,27,28,32).

What are the key properties of N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-1-[2-oxo-2-[[3-(trifluoromethyl)oxetan-3-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide?

N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-1-[2-oxo-2-[[3-(trifluoromethyl)oxetan-3-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide has a molecular weight of 490.36 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-1-[2-oxo-2-[[3-(trifluoromethyl)oxetan-3-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide is sourced from PubChem (CID 175360975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).