1-[6-[4-iodo-1-(6-methyl-2-pyridinyl)indazol-6-yl]-2-pyridinyl]ethanone;1-[6-[1-(6-methyl-2-pyridinyl)-4-(trifluoromethyl)indazol-6-yl]-2-pyridinyl]ethanone

C41H30F3IN8O2 — CID 158532100

IUPAC1-[6-[4-iodo-1-(6-methyl-2-pyridinyl)indazol-6-yl]-2-pyridinyl]ethanone;1-[6-[1-(6-methyl-2-pyridinyl)-4-(trifluoromethyl)indazol-6-yl]-2-pyridinyl]ethanone
SMILESCC(=O)c1cccc(-c2cc(C(F)(F)F)c3cnn(-c4cccc(C)n4)c3c2)n1.CC(=O)c1cccc(-c2cc(I)c3cnn(-c4cccc(C)n4)c3c2)n1
InChIInChI=1S/C21H15F3N4O.C20H15IN4O/c1-12-5-3-8-20(26-12)28-19-10-14(18-7-4-6-17(27-18)13(2)29)9-16(21(22,23)24)15(19)11-25-28;1-12-5-3-8-20(23-12)25-19-10-14(9-16(21)15(19)11-22-25)18-7-4-6-17(24-18)13(2)26/h3-11H,1-2H3;3-11H,1-2H3
InChIKeyHNMPSNDVCNZROP-UHFFFAOYSA-N
MW850.64 g/mol
LogP9.61
Rot. Bonds6

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

1-[6-[4-iodo-1-(6-methyl-2-pyridinyl)indazol-6-yl]-2-pyridinyl]ethanone;1-[6-[1-(6-methyl-2-pyridinyl)-4-(trifluoromethyl)indazol-6-yl]-2-pyridinyl]ethanone (PubChem CID 158532100) has the molecular formula C41H30F3IN8O2 and a molecular weight of 850.64 g/mol. Its IUPAC name is 1-[6-[4-iodo-1-(6-methyl-2-pyridinyl)indazol-6-yl]-2-pyridinyl]ethanone;1-[6-[1-(6-methyl-2-pyridinyl)-4-(trifluoromethyl)indazol-6-yl]-2-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[6-[4-iodo-1-(6-methyl-2-pyridinyl)indazol-6-yl]-2-pyridinyl]ethanone;1-[6-[1-(6-methyl-2-pyridinyl)-4-(trifluoromethyl)indazol-6-yl]-2-pyridinyl]ethanone
PubChem CID158532100
Molecular FormulaC41H30F3IN8O2
Molecular Weight850.64 g/mol
Exact Mass850.15
IUPAC Name1-[6-[4-iodo-1-(6-methyl-2-pyridinyl)indazol-6-yl]-2-pyridinyl]ethanone;1-[6-[1-(6-methyl-2-pyridinyl)-4-(trifluoromethyl)indazol-6-yl]-2-pyridinyl]ethanone
SMILESCC(=O)c1cccc(-c2cc(C(F)(F)F)c3cnn(-c4cccc(C)n4)c3c2)n1.CC(=O)c1cccc(-c2cc(I)c3cnn(-c4cccc(C)n4)c3c2)n1
InChIInChI=1S/C21H15F3N4O.C20H15IN4O/c1-12-5-3-8-20(26-12)28-19-10-14(18-7-4-6-17(27-18)13(2)29)9-16(21(22,23)24)15(19)11-25-28;1-12-5-3-8-20(23-12)25-19-10-14(9-16(21)15(19)11-22-25)18-7-4-6-17(24-18)13(2)26/h3-11H,1-2H3;3-11H,1-2H3
InChIKeyHNMPSNDVCNZROP-UHFFFAOYSA-N
XLogP9.61
TPSA121.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500850.64
LogP ≤ 59.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-[6-[4-iodo-1-(6-methyl-2-pyridinyl)indazol-6-yl]-2-pyridinyl]ethanone;1-[6-[1-(6-methyl-2-pyridinyl)-4-(trifluoromethyl)indazol-6-yl]-2-pyridinyl]ethanone with MolForge

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Related Compounds

US10246456, Example 207
CID 118664933
US10246456, Example 228
CID 118663635
US10246456, Example 236
CID 118664359
US10246456, Example 212
CID 118663981
US10246456, Example 210
CID 118664535
US10246456, Example 233
CID 118663566
US10246456, Example 229
CID 118663664
1-[6-[1-(6-Methylpyridin-2-yl)-4-(trifluoromethyl)indazol-6-yl]pyridin-2-yl]ethanone
CID 118663684
1-[5-[1-[6-(Trifluoromethyl)pyridin-2-yl]indazol-6-yl]pyridin-3-yl]ethanone
CID 118663913
1-[3-[1-[6-(Trifluoromethyl)pyridin-2-yl]indazol-6-yl]phenyl]ethanone
CID 118663932
1-[4-[1-[6-(Trifluoromethyl)pyridin-2-yl]indazol-6-yl]pyridin-2-yl]ethanone
CID 118664444
1-[6-[1-[6-(Trifluoromethyl)pyridin-2-yl]indazol-6-yl]pyridin-2-yl]ethanone
CID 118664466

Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-iodo-1-(6-methyl-2-pyridinyl)indazol-6-yl]-2-pyridinyl]ethanone;1-[6-[1-(6-methyl-2-pyridinyl)-4-(trifluoromethyl)indazol-6-yl]-2-pyridinyl]ethanone?
The IUPAC name of 1-[6-[4-iodo-1-(6-methyl-2-pyridinyl)indazol-6-yl]-2-pyridinyl]ethanone;1-[6-[1-(6-methyl-2-pyridinyl)-4-(trifluoromethyl)indazol-6-yl]-2-pyridinyl]ethanone (CID 158532100) is 1-[6-[4-iodo-1-(6-methyl-2-pyridinyl)indazol-6-yl]-2-pyridinyl]ethanone;1-[6-[1-(6-methyl-2-pyridinyl)-4-(trifluoromethyl)indazol-6-yl]-2-pyridinyl]ethanone.
What is the SMILES notation for 1-[6-[4-iodo-1-(6-methyl-2-pyridinyl)indazol-6-yl]-2-pyridinyl]ethanone;1-[6-[1-(6-methyl-2-pyridinyl)-4-(trifluoromethyl)indazol-6-yl]-2-pyridinyl]ethanone?
The canonical SMILES for 1-[6-[4-iodo-1-(6-methyl-2-pyridinyl)indazol-6-yl]-2-pyridinyl]ethanone;1-[6-[1-(6-methyl-2-pyridinyl)-4-(trifluoromethyl)indazol-6-yl]-2-pyridinyl]ethanone is CC(=O)c1cccc(-c2cc(C(F)(F)F)c3cnn(-c4cccc(C)n4)c3c2)n1.CC(=O)c1cccc(-c2cc(I)c3cnn(-c4cccc(C)n4)c3c2)n1.
What is the InChIKey of 1-[6-[4-iodo-1-(6-methyl-2-pyridinyl)indazol-6-yl]-2-pyridinyl]ethanone;1-[6-[1-(6-methyl-2-pyridinyl)-4-(trifluoromethyl)indazol-6-yl]-2-pyridinyl]ethanone?
The InChIKey is HNMPSNDVCNZROP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N4O.C20H15IN4O/c1-12-5-3-8-20(26-12)28-19-10-14(18-7-4-6-17(27-18)13(2)29)9-16(21(22,23)24)15(19)11-25-28;1-12-5-3-8-20(23-12)25-19-10-14(9-16(21)15(19)11-22-25)18-7-4-6-17(24-18)13(2)26/h3-11H,1-2H3;3-11H,1-2H3.
What are the key properties of 1-[6-[4-iodo-1-(6-methyl-2-pyridinyl)indazol-6-yl]-2-pyridinyl]ethanone;1-[6-[1-(6-methyl-2-pyridinyl)-4-(trifluoromethyl)indazol-6-yl]-2-pyridinyl]ethanone?
1-[6-[4-iodo-1-(6-methyl-2-pyridinyl)indazol-6-yl]-2-pyridinyl]ethanone;1-[6-[1-(6-methyl-2-pyridinyl)-4-(trifluoromethyl)indazol-6-yl]-2-pyridinyl]ethanone has a molecular weight of 850.64 g/mol, XLogP of 9.61, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-iodo-1-(6-methyl-2-pyridinyl)indazol-6-yl]-2-pyridinyl]ethanone;1-[6-[1-(6-methyl-2-pyridinyl)-4-(trifluoromethyl)indazol-6-yl]-2-pyridinyl]ethanone is sourced from PubChem (CID 158532100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).