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

C26H20ClF7IN7O2 — CID 58507190

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

2-[2-[1-(3-chloro-2-pyridinyl)-3-[[4-(1,1,2,2,3,3,3-heptafluoropropyl)triazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-ethyl-5-iodo-3-methylbenzamide (PubChem CID 58507190) has the molecular formula C26H20ClF7IN7O2 and a molecular weight of 757.84 g/mol. Its IUPAC name is 2-[2-[1-(3-chloro-2-pyridinyl)-3-[[4-(1,1,2,2,3,3,3-heptafluoropropyl)triazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-ethyl-5-iodo-3-methylbenzamide.

Molecular Properties

• Compound Name: 2-[2-[1-(3-chloro-2-pyridinyl)-3-[[4-(1,1,2,2,3,3,3-heptafluoropropyl)triazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-ethyl-5-iodo-3-methylbenzamide
• PubChem CID: 58507190
• Molecular Formula: C26H20ClF7IN7O2
• Molecular Weight: 757.84 g/mol
• Exact Mass: 757.03
• IUPAC Name: 2-[2-[1-(3-chloro-2-pyridinyl)-3-[[4-(1,1,2,2,3,3,3-heptafluoropropyl)triazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-ethyl-5-iodo-3-methylbenzamide
• SMILES: CCNC(=O)c1cc(I)cc(C)c1CC(=O)c1cc(Cn2ncc(C(F)(F)C(F)(F)C(F)(F)F)n2)nn1-c1ncccc1Cl
• InChI: InChI=1S/C26H20ClF7IN7O2/c1-3-36-23(44)17-8-14(35)7-13(2)16(17)10-20(43)19-9-15(39-42(19)22-18(27)5-4-6-37-22)12-41-38-11-21(40-41)24(28,29)25(30,31)26(32,33)34/h4-9,11H,3,10,12H2,1-2H3,(H,36,44)
• InChIKey: NTRUTZPOEBKNHG-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 107.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.84
LogP ≤ 5	5.94
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-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-ethyl-5-iodo-3-methylbenzamide?

The IUPAC name of 2-[2-[1-(3-chloro-2-pyridinyl)-3-[[4-(1,1,2,2,3,3,3-heptafluoropropyl)triazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-ethyl-5-iodo-3-methylbenzamide (CID 58507190) is 2-[2-[1-(3-chloro-2-pyridinyl)-3-[[4-(1,1,2,2,3,3,3-heptafluoropropyl)triazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-ethyl-5-iodo-3-methylbenzamide.

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

The canonical SMILES for 2-[2-[1-(3-chloro-2-pyridinyl)-3-[[4-(1,1,2,2,3,3,3-heptafluoropropyl)triazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-ethyl-5-iodo-3-methylbenzamide is CCNC(=O)c1cc(I)cc(C)c1CC(=O)c1cc(Cn2ncc(C(F)(F)C(F)(F)C(F)(F)F)n2)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-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-ethyl-5-iodo-3-methylbenzamide?

The InChIKey is NTRUTZPOEBKNHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClF7IN7O2/c1-3-36-23(44)17-8-14(35)7-13(2)16(17)10-20(43)19-9-15(39-42(19)22-18(27)5-4-6-37-22)12-41-38-11-21(40-41)24(28,29)25(30,31)26(32,33)34/h4-9,11H,3,10,12H2,1-2H3,(H,36,44).

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

2-[2-[1-(3-chloro-2-pyridinyl)-3-[[4-(1,1,2,2,3,3,3-heptafluoropropyl)triazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-ethyl-5-iodo-3-methylbenzamide has a molecular weight of 757.84 g/mol, XLogP of 5.94, 10 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-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-ethyl-5-iodo-3-methylbenzamide is sourced from PubChem (CID 58507190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).