2-[2-[1-(3-chloro-2-pyridinyl)-3-[[4-(1,1,2,2,3,3,3-heptafluoropropyl)triazol-1-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-iodo-N,3-dimethylbenzamide

C25H18ClF7IN7O2 — CID 58507414

About 2-[2-[1-(3-chloro-2-pyridinyl)-3-[[4-(1,1,2,2,3,3,3-heptafluoropropyl)triazol-1-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-iodo-N,3-dimethylbenzamide

2-[2-[1-(3-chloro-2-pyridinyl)-3-[[4-(1,1,2,2,3,3,3-heptafluoropropyl)triazol-1-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-iodo-N,3-dimethylbenzamide (PubChem CID 58507414) has the molecular formula C25H18ClF7IN7O2 and a molecular weight of 743.81 g/mol. Its IUPAC name is 2-[2-[1-(3-chloro-2-pyridinyl)-3-[[4-(1,1,2,2,3,3,3-heptafluoropropyl)triazol-1-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-iodo-N,3-dimethylbenzamide.

Molecular Properties

• Compound Name: 2-[2-[1-(3-chloro-2-pyridinyl)-3-[[4-(1,1,2,2,3,3,3-heptafluoropropyl)triazol-1-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-iodo-N,3-dimethylbenzamide
• PubChem CID: 58507414
• Molecular Formula: C25H18ClF7IN7O2
• Molecular Weight: 743.81 g/mol
• Exact Mass: 743.01
• IUPAC Name: 2-[2-[1-(3-chloro-2-pyridinyl)-3-[[4-(1,1,2,2,3,3,3-heptafluoropropyl)triazol-1-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-iodo-N,3-dimethylbenzamide
• SMILES: CNC(=O)c1cc(I)cc(C)c1CC(=O)c1cc(Cn2cc(C(F)(F)C(F)(F)C(F)(F)F)nn2)nn1-c1ncccc1Cl
• InChI: InChI=1S/C25H18ClF7IN7O2/c1-12-6-13(34)7-16(22(43)35-2)15(12)9-19(42)18-8-14(38-41(18)21-17(26)4-3-5-36-21)10-40-11-20(37-39-40)23(27,28)24(29,30)25(31,32)33/h3-8,11H,9-10H2,1-2H3,(H,35,43)
• InChIKey: KPQCDDYZXGFVFM-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 107.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.81
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-(3-chloro-2-pyridinyl)-3-[[4-(1,1,2,2,3,3,3-heptafluoropropyl)triazol-1-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-iodo-N,3-dimethylbenzamide?

The IUPAC name of 2-[2-[1-(3-chloro-2-pyridinyl)-3-[[4-(1,1,2,2,3,3,3-heptafluoropropyl)triazol-1-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-iodo-N,3-dimethylbenzamide (CID 58507414) is 2-[2-[1-(3-chloro-2-pyridinyl)-3-[[4-(1,1,2,2,3,3,3-heptafluoropropyl)triazol-1-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-iodo-N,3-dimethylbenzamide.

What is the SMILES notation for 2-[2-[1-(3-chloro-2-pyridinyl)-3-[[4-(1,1,2,2,3,3,3-heptafluoropropyl)triazol-1-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-iodo-N,3-dimethylbenzamide?

The canonical SMILES for 2-[2-[1-(3-chloro-2-pyridinyl)-3-[[4-(1,1,2,2,3,3,3-heptafluoropropyl)triazol-1-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-iodo-N,3-dimethylbenzamide is CNC(=O)c1cc(I)cc(C)c1CC(=O)c1cc(Cn2cc(C(F)(F)C(F)(F)C(F)(F)F)nn2)nn1-c1ncccc1Cl.

What is the InChIKey of 2-[2-[1-(3-chloro-2-pyridinyl)-3-[[4-(1,1,2,2,3,3,3-heptafluoropropyl)triazol-1-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-iodo-N,3-dimethylbenzamide?

The InChIKey is KPQCDDYZXGFVFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClF7IN7O2/c1-12-6-13(34)7-16(22(43)35-2)15(12)9-19(42)18-8-14(38-41(18)21-17(26)4-3-5-36-21)10-40-11-20(37-39-40)23(27,28)24(29,30)25(31,32)33/h3-8,11H,9-10H2,1-2H3,(H,35,43).

What are the key properties of 2-[2-[1-(3-chloro-2-pyridinyl)-3-[[4-(1,1,2,2,3,3,3-heptafluoropropyl)triazol-1-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-iodo-N,3-dimethylbenzamide?

2-[2-[1-(3-chloro-2-pyridinyl)-3-[[4-(1,1,2,2,3,3,3-heptafluoropropyl)triazol-1-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-iodo-N,3-dimethylbenzamide has a molecular weight of 743.81 g/mol, XLogP of 5.55, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[1-(3-chloro-2-pyridinyl)-3-[[4-(1,1,2,2,3,3,3-heptafluoropropyl)triazol-1-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-iodo-N,3-dimethylbenzamide is sourced from PubChem (CID 58507414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).