5-(2,3-dimethylimidazol-4-yl)-N-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]-1H-indazole-3-carboxamide

C22H29FN6O — CID 139431435

IUPAC5-(2,3-dimethylimidazol-4-yl)-N-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]-1H-indazole-3-carboxamide
SMILESCc1ncc(-c2ccc3[nH]nc(C(=O)NC4CCN(CC(C)(C)F)CC4)c3c2)n1C
InChIInChI=1S/C22H29FN6O/c1-14-24-12-19(28(14)4)15-5-6-18-17(11-15)20(27-26-18)21(30)25-16-7-9-29(10-8-16)13-22(2,3)23/h5-6,11-12,16H,7-10,13H2,1-4H3,(H,25,30)(H,26,27)
InChIKeyXISMPQYNDXFQMO-UHFFFAOYSA-N
MW412.51 g/mol
LogP3.21
Rot. Bonds5

About 5-(2,3-dimethylimidazol-4-yl)-N-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]-1H-indazole-3-carboxamide

5-(2,3-dimethylimidazol-4-yl)-N-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]-1H-indazole-3-carboxamide (PubChem CID 139431435) has the molecular formula C22H29FN6O and a molecular weight of 412.51 g/mol. Its IUPAC name is 5-(2,3-dimethylimidazol-4-yl)-N-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]-1H-indazole-3-carboxamide.

Molecular Properties

Compound Name5-(2,3-dimethylimidazol-4-yl)-N-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]-1H-indazole-3-carboxamide
PubChem CID139431435
Molecular FormulaC22H29FN6O
Molecular Weight412.51 g/mol
Exact Mass412.24
IUPAC Name5-(2,3-dimethylimidazol-4-yl)-N-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]-1H-indazole-3-carboxamide
SMILESCc1ncc(-c2ccc3[nH]nc(C(=O)NC4CCN(CC(C)(C)F)CC4)c3c2)n1C
InChIInChI=1S/C22H29FN6O/c1-14-24-12-19(28(14)4)15-5-6-18-17(11-15)20(27-26-18)21(30)25-16-7-9-29(10-8-16)13-22(2,3)23/h5-6,11-12,16H,7-10,13H2,1-4H3,(H,25,30)(H,26,27)
InChIKeyXISMPQYNDXFQMO-UHFFFAOYSA-N
XLogP3.21
TPSA78.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dimethylimidazol-4-yl)-N-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]-1H-indazole-3-carboxamide?
The IUPAC name of 5-(2,3-dimethylimidazol-4-yl)-N-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]-1H-indazole-3-carboxamide (CID 139431435) is 5-(2,3-dimethylimidazol-4-yl)-N-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]-1H-indazole-3-carboxamide.
What is the SMILES notation for 5-(2,3-dimethylimidazol-4-yl)-N-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]-1H-indazole-3-carboxamide?
The canonical SMILES for 5-(2,3-dimethylimidazol-4-yl)-N-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]-1H-indazole-3-carboxamide is Cc1ncc(-c2ccc3[nH]nc(C(=O)NC4CCN(CC(C)(C)F)CC4)c3c2)n1C.
What is the InChIKey of 5-(2,3-dimethylimidazol-4-yl)-N-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]-1H-indazole-3-carboxamide?
The InChIKey is XISMPQYNDXFQMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN6O/c1-14-24-12-19(28(14)4)15-5-6-18-17(11-15)20(27-26-18)21(30)25-16-7-9-29(10-8-16)13-22(2,3)23/h5-6,11-12,16H,7-10,13H2,1-4H3,(H,25,30)(H,26,27).
What are the key properties of 5-(2,3-dimethylimidazol-4-yl)-N-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]-1H-indazole-3-carboxamide?
5-(2,3-dimethylimidazol-4-yl)-N-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]-1H-indazole-3-carboxamide has a molecular weight of 412.51 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dimethylimidazol-4-yl)-N-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]-1H-indazole-3-carboxamide is sourced from PubChem (CID 139431435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).