N-[(5-chloro-2-fluorophenyl)methyl]-1-[4-[4-[[2-(3,3-difluoropyrrolidin-1-yl)acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide

C22H25ClF3N9O2 — CID 118646605

About N-[(5-chloro-2-fluorophenyl)methyl]-1-[4-[4-[[2-(3,3-difluoropyrrolidin-1-yl)acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide

N-[(5-chloro-2-fluorophenyl)methyl]-1-[4-[4-[[2-(3,3-difluoropyrrolidin-1-yl)acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide (PubChem CID 118646605) has the molecular formula C22H25ClF3N9O2 and a molecular weight of 539.95 g/mol. Its IUPAC name is N-[(5-chloro-2-fluorophenyl)methyl]-1-[4-[4-[[2-(3,3-difluoropyrrolidin-1-yl)acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(5-chloro-2-fluorophenyl)methyl]-1-[4-[4-[[2-(3,3-difluoropyrrolidin-1-yl)acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide
• PubChem CID: 118646605
• Molecular Formula: C22H25ClF3N9O2
• Molecular Weight: 539.95 g/mol
• Exact Mass: 539.18
• IUPAC Name: N-[(5-chloro-2-fluorophenyl)methyl]-1-[4-[4-[[2-(3,3-difluoropyrrolidin-1-yl)acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide
• SMILES: O=C(CN1CCC(F)(F)C1)Nc1cn(CCCCn2cc(C(=O)NCc3cc(Cl)ccc3F)nn2)nn1
• InChI: InChI=1S/C22H25ClF3N9O2/c23-16-3-4-17(24)15(9-16)10-27-21(37)18-11-34(31-29-18)6-1-2-7-35-12-19(30-32-35)28-20(36)13-33-8-5-22(25,26)14-33/h3-4,9,11-12H,1-2,5-8,10,13-14H2,(H,27,37)(H,28,36)
• InChIKey: IDYJCAZJYPJGNP-UHFFFAOYSA-N
• XLogP: 2.35
• TPSA: 122.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.95
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-fluorophenyl)methyl]-1-[4-[4-[[2-(3,3-difluoropyrrolidin-1-yl)acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide?

The IUPAC name of N-[(5-chloro-2-fluorophenyl)methyl]-1-[4-[4-[[2-(3,3-difluoropyrrolidin-1-yl)acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide (CID 118646605) is N-[(5-chloro-2-fluorophenyl)methyl]-1-[4-[4-[[2-(3,3-difluoropyrrolidin-1-yl)acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide.

What is the SMILES notation for N-[(5-chloro-2-fluorophenyl)methyl]-1-[4-[4-[[2-(3,3-difluoropyrrolidin-1-yl)acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide?

The canonical SMILES for N-[(5-chloro-2-fluorophenyl)methyl]-1-[4-[4-[[2-(3,3-difluoropyrrolidin-1-yl)acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide is O=C(CN1CCC(F)(F)C1)Nc1cn(CCCCn2cc(C(=O)NCc3cc(Cl)ccc3F)nn2)nn1.

What is the InChIKey of N-[(5-chloro-2-fluorophenyl)methyl]-1-[4-[4-[[2-(3,3-difluoropyrrolidin-1-yl)acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide?

The InChIKey is IDYJCAZJYPJGNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClF3N9O2/c23-16-3-4-17(24)15(9-16)10-27-21(37)18-11-34(31-29-18)6-1-2-7-35-12-19(30-32-35)28-20(36)13-33-8-5-22(25,26)14-33/h3-4,9,11-12H,1-2,5-8,10,13-14H2,(H,27,37)(H,28,36).

What are the key properties of N-[(5-chloro-2-fluorophenyl)methyl]-1-[4-[4-[[2-(3,3-difluoropyrrolidin-1-yl)acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide?

N-[(5-chloro-2-fluorophenyl)methyl]-1-[4-[4-[[2-(3,3-difluoropyrrolidin-1-yl)acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide has a molecular weight of 539.95 g/mol, XLogP of 2.35, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5-chloro-2-fluorophenyl)methyl]-1-[4-[4-[[2-(3,3-difluoropyrrolidin-1-yl)acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide is sourced from PubChem (CID 118646605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).