2-chloro-N-[3-(difluoromethyl)-4-fluorophenyl]-3-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide

C22H18ClF3N6O3 — CID 139507423

About 2-chloro-N-[3-(difluoromethyl)-4-fluorophenyl]-3-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide

2-chloro-N-[3-(difluoromethyl)-4-fluorophenyl]-3-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide (PubChem CID 139507423) has the molecular formula C22H18ClF3N6O3 and a molecular weight of 506.87 g/mol. Its IUPAC name is 2-chloro-N-[3-(difluoromethyl)-4-fluorophenyl]-3-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide.

Molecular Properties

• Compound Name: 2-chloro-N-[3-(difluoromethyl)-4-fluorophenyl]-3-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide
• PubChem CID: 139507423
• Molecular Formula: C22H18ClF3N6O3
• Molecular Weight: 506.87 g/mol
• Exact Mass: 506.11
• IUPAC Name: 2-chloro-N-[3-(difluoromethyl)-4-fluorophenyl]-3-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide
• SMILES: O=C(NC1(c2cn[nH]n2)CC1)C(=O)c1c(Cl)c(C(=O)Nc2ccc(F)c(C(F)F)c2)c2n1CCC2
• InChI: InChI=1S/C22H18ClF3N6O3/c23-16-15(20(34)28-10-3-4-12(24)11(8-10)19(25)26)13-2-1-7-32(13)17(16)18(33)21(35)29-22(5-6-22)14-9-27-31-30-14/h3-4,8-9,19H,1-2,5-7H2,(H,28,34)(H,29,35)(H,27,30,31)
• InChIKey: UZXPYUUXLPGEGT-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 121.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.87
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	3
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 2-chloro-N-[3-(difluoromethyl)-4-fluorophenyl]-3-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide?

The IUPAC name of 2-chloro-N-[3-(difluoromethyl)-4-fluorophenyl]-3-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide (CID 139507423) is 2-chloro-N-[3-(difluoromethyl)-4-fluorophenyl]-3-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide.

What is the SMILES notation for 2-chloro-N-[3-(difluoromethyl)-4-fluorophenyl]-3-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide?

The canonical SMILES for 2-chloro-N-[3-(difluoromethyl)-4-fluorophenyl]-3-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide is O=C(NC1(c2cn[nH]n2)CC1)C(=O)c1c(Cl)c(C(=O)Nc2ccc(F)c(C(F)F)c2)c2n1CCC2.

What is the InChIKey of 2-chloro-N-[3-(difluoromethyl)-4-fluorophenyl]-3-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide?

The InChIKey is UZXPYUUXLPGEGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF3N6O3/c23-16-15(20(34)28-10-3-4-12(24)11(8-10)19(25)26)13-2-1-7-32(13)17(16)18(33)21(35)29-22(5-6-22)14-9-27-31-30-14/h3-4,8-9,19H,1-2,5-7H2,(H,28,34)(H,29,35)(H,27,30,31).

What are the key properties of 2-chloro-N-[3-(difluoromethyl)-4-fluorophenyl]-3-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide?

2-chloro-N-[3-(difluoromethyl)-4-fluorophenyl]-3-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide has a molecular weight of 506.87 g/mol, XLogP of 3.52, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[3-(difluoromethyl)-4-fluorophenyl]-3-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide is sourced from PubChem (CID 139507423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).