methyl 6-iodo-4-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]pyridine-2-carboxylate

C20H12F3IN4O2 — CID 118670636

IUPACmethyl 6-iodo-4-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]pyridine-2-carboxylate
SMILESCOC(=O)c1cc(-c2ccc3cnn(-c4cccc(C(F)(F)F)n4)c3c2)cc(I)n1
InChIInChI=1S/C20H12F3IN4O2/c1-30-19(29)14-7-13(9-17(24)26-14)11-5-6-12-10-25-28(15(12)8-11)18-4-2-3-16(27-18)20(21,22)23/h2-10H,1H3
InChIKeyZHPBHCYRTYRMGV-UHFFFAOYSA-N
MW524.24 g/mol
LogP4.89
Rot. Bonds3

About methyl 6-iodo-4-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]pyridine-2-carboxylate

methyl 6-iodo-4-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]pyridine-2-carboxylate (PubChem CID 118670636) has the molecular formula C20H12F3IN4O2 and a molecular weight of 524.24 g/mol. Its IUPAC name is methyl 6-iodo-4-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-iodo-4-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]pyridine-2-carboxylate
PubChem CID118670636
Molecular FormulaC20H12F3IN4O2
Molecular Weight524.24 g/mol
Exact Mass524.00
IUPAC Namemethyl 6-iodo-4-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]pyridine-2-carboxylate
SMILESCOC(=O)c1cc(-c2ccc3cnn(-c4cccc(C(F)(F)F)n4)c3c2)cc(I)n1
InChIInChI=1S/C20H12F3IN4O2/c1-30-19(29)14-7-13(9-17(24)26-14)11-5-6-12-10-25-28(15(12)8-11)18-4-2-3-16(27-18)20(21,22)23/h2-10H,1H3
InChIKeyZHPBHCYRTYRMGV-UHFFFAOYSA-N
XLogP4.89
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.24
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-iodo-4-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]pyridine-2-carboxylate?
The IUPAC name of methyl 6-iodo-4-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]pyridine-2-carboxylate (CID 118670636) is methyl 6-iodo-4-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-iodo-4-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]pyridine-2-carboxylate?
The canonical SMILES for methyl 6-iodo-4-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]pyridine-2-carboxylate is COC(=O)c1cc(-c2ccc3cnn(-c4cccc(C(F)(F)F)n4)c3c2)cc(I)n1.
What is the InChIKey of methyl 6-iodo-4-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]pyridine-2-carboxylate?
The InChIKey is ZHPBHCYRTYRMGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F3IN4O2/c1-30-19(29)14-7-13(9-17(24)26-14)11-5-6-12-10-25-28(15(12)8-11)18-4-2-3-16(27-18)20(21,22)23/h2-10H,1H3.
What are the key properties of methyl 6-iodo-4-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]pyridine-2-carboxylate?
methyl 6-iodo-4-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]pyridine-2-carboxylate has a molecular weight of 524.24 g/mol, XLogP of 4.89, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-iodo-4-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]pyridine-2-carboxylate is sourced from PubChem (CID 118670636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).