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]-N-(1-cyclopropylethyl)-5-iodo-3-methylbenzamide

C29H24ClF7IN7O2 — CID 58507492

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]-N-(1-cyclopropylethyl)-5-iodo-3-methylbenzamide

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]-N-(1-cyclopropylethyl)-5-iodo-3-methylbenzamide (PubChem CID 58507492) has the molecular formula C29H24ClF7IN7O2 and a molecular weight of 797.90 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]-N-(1-cyclopropylethyl)-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-1-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-(1-cyclopropylethyl)-5-iodo-3-methylbenzamide
• PubChem CID: 58507492
• Molecular Formula: C29H24ClF7IN7O2
• Molecular Weight: 797.90 g/mol
• Exact Mass: 797.06
• 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]-N-(1-cyclopropylethyl)-5-iodo-3-methylbenzamide
• SMILES: Cc1cc(I)cc(C(=O)NC(C)C2CC2)c1CC(=O)c1cc(Cn2cc(C(F)(F)C(F)(F)C(F)(F)F)nn2)nn1-c1ncccc1Cl
• InChI: InChI=1S/C29H24ClF7IN7O2/c1-14-8-17(38)9-20(26(47)40-15(2)16-5-6-16)19(14)11-23(46)22-10-18(42-45(22)25-21(30)4-3-7-39-25)12-44-13-24(41-43-44)27(31,32)28(33,34)29(35,36)37/h3-4,7-10,13,15-16H,5-6,11-12H2,1-2H3,(H,40,47)
• InChIKey: JASOOLQOAMVOIC-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 107.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.90
LogP ≤ 5	6.72
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]-N-(1-cyclopropylethyl)-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-1-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-(1-cyclopropylethyl)-5-iodo-3-methylbenzamide (CID 58507492) 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]-N-(1-cyclopropylethyl)-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-1-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-(1-cyclopropylethyl)-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-1-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-(1-cyclopropylethyl)-5-iodo-3-methylbenzamide is Cc1cc(I)cc(C(=O)NC(C)C2CC2)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]-N-(1-cyclopropylethyl)-5-iodo-3-methylbenzamide?

The InChIKey is JASOOLQOAMVOIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClF7IN7O2/c1-14-8-17(38)9-20(26(47)40-15(2)16-5-6-16)19(14)11-23(46)22-10-18(42-45(22)25-21(30)4-3-7-39-25)12-44-13-24(41-43-44)27(31,32)28(33,34)29(35,36)37/h3-4,7-10,13,15-16H,5-6,11-12H2,1-2H3,(H,40,47).

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]-N-(1-cyclopropylethyl)-5-iodo-3-methylbenzamide?

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]-N-(1-cyclopropylethyl)-5-iodo-3-methylbenzamide has a molecular weight of 797.90 g/mol, XLogP of 6.72, 11 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]-N-(1-cyclopropylethyl)-5-iodo-3-methylbenzamide is sourced from PubChem (CID 58507492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).