1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)tetrazol-2-yl]methyl]-N-[4-iodo-2-methyl-6-(methylcarbamoyl)phenyl]pyrazole-5-carboxamide

C23H16ClF7IN9O2 — CID 59529984

About 1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)tetrazol-2-yl]methyl]-N-[4-iodo-2-methyl-6-(methylcarbamoyl)phenyl]pyrazole-5-carboxamide

1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)tetrazol-2-yl]methyl]-N-[4-iodo-2-methyl-6-(methylcarbamoyl)phenyl]pyrazole-5-carboxamide (PubChem CID 59529984) has the molecular formula C23H16ClF7IN9O2 and a molecular weight of 745.78 g/mol. Its IUPAC name is 1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)tetrazol-2-yl]methyl]-N-[4-iodo-2-methyl-6-(methylcarbamoyl)phenyl]pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)tetrazol-2-yl]methyl]-N-[4-iodo-2-methyl-6-(methylcarbamoyl)phenyl]pyrazole-5-carboxamide
• PubChem CID: 59529984
• Molecular Formula: C23H16ClF7IN9O2
• Molecular Weight: 745.78 g/mol
• Exact Mass: 745.00
• IUPAC Name: 1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)tetrazol-2-yl]methyl]-N-[4-iodo-2-methyl-6-(methylcarbamoyl)phenyl]pyrazole-5-carboxamide
• SMILES: CNC(=O)c1cc(I)cc(C)c1NC(=O)c1cc(Cn2nnc(C(F)(C(F)(F)F)C(F)(F)F)n2)nn1-c1ncccc1Cl
• InChI: InChI=1S/C23H16ClF7IN9O2/c1-10-6-11(32)7-13(18(42)33-2)16(10)35-19(43)15-8-12(37-41(15)17-14(24)4-3-5-34-17)9-40-38-20(36-39-40)21(25,22(26,27)28)23(29,30)31/h3-8H,9H2,1-2H3,(H,33,42)(H,35,43)
• InChIKey: GGDKNXJPUSPAOW-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 132.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	745.78
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)tetrazol-2-yl]methyl]-N-[4-iodo-2-methyl-6-(methylcarbamoyl)phenyl]pyrazole-5-carboxamide?

The IUPAC name of 1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)tetrazol-2-yl]methyl]-N-[4-iodo-2-methyl-6-(methylcarbamoyl)phenyl]pyrazole-5-carboxamide (CID 59529984) is 1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)tetrazol-2-yl]methyl]-N-[4-iodo-2-methyl-6-(methylcarbamoyl)phenyl]pyrazole-5-carboxamide.

What is the SMILES notation for 1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)tetrazol-2-yl]methyl]-N-[4-iodo-2-methyl-6-(methylcarbamoyl)phenyl]pyrazole-5-carboxamide?

The canonical SMILES for 1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)tetrazol-2-yl]methyl]-N-[4-iodo-2-methyl-6-(methylcarbamoyl)phenyl]pyrazole-5-carboxamide is CNC(=O)c1cc(I)cc(C)c1NC(=O)c1cc(Cn2nnc(C(F)(C(F)(F)F)C(F)(F)F)n2)nn1-c1ncccc1Cl.

What is the InChIKey of 1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)tetrazol-2-yl]methyl]-N-[4-iodo-2-methyl-6-(methylcarbamoyl)phenyl]pyrazole-5-carboxamide?

The InChIKey is GGDKNXJPUSPAOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF7IN9O2/c1-10-6-11(32)7-13(18(42)33-2)16(10)35-19(43)15-8-12(37-41(15)17-14(24)4-3-5-34-17)9-40-38-20(36-39-40)21(25,22(26,27)28)23(29,30)31/h3-8H,9H2,1-2H3,(H,33,42)(H,35,43).

What are the key properties of 1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)tetrazol-2-yl]methyl]-N-[4-iodo-2-methyl-6-(methylcarbamoyl)phenyl]pyrazole-5-carboxamide?

1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)tetrazol-2-yl]methyl]-N-[4-iodo-2-methyl-6-(methylcarbamoyl)phenyl]pyrazole-5-carboxamide has a molecular weight of 745.78 g/mol, XLogP of 4.77, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)tetrazol-2-yl]methyl]-N-[4-iodo-2-methyl-6-(methylcarbamoyl)phenyl]pyrazole-5-carboxamide is sourced from PubChem (CID 59529984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).