5-(2-fluorophenyl)-N-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-1H-indazole-3-carboxamide

C28H29FN4O — CID 127037287

IUPAC5-(2-fluorophenyl)-N-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-1H-indazole-3-carboxamide
SMILESO=C(NCC1CCN(CCc2ccccc2)CC1)c1n[nH]c2ccc(-c3ccccc3F)cc12
InChIInChI=1S/C28H29FN4O/c29-25-9-5-4-8-23(25)22-10-11-26-24(18-22)27(32-31-26)28(34)30-19-21-13-16-33(17-14-21)15-12-20-6-2-1-3-7-20/h1-11,18,21H,12-17,19H2,(H,30,34)(H,31,32)
InChIKeyXCUUQPXYMNEDCC-UHFFFAOYSA-N
MW456.57 g/mol
LogP5.05
Rot. Bonds7

About 5-(2-fluorophenyl)-N-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-1H-indazole-3-carboxamide

5-(2-fluorophenyl)-N-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-1H-indazole-3-carboxamide (PubChem CID 127037287) has the molecular formula C28H29FN4O and a molecular weight of 456.57 g/mol. Its IUPAC name is 5-(2-fluorophenyl)-N-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-1H-indazole-3-carboxamide.

Molecular Properties

Compound Name5-(2-fluorophenyl)-N-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-1H-indazole-3-carboxamide
PubChem CID127037287
Molecular FormulaC28H29FN4O
Molecular Weight456.57 g/mol
Exact Mass456.23
IUPAC Name5-(2-fluorophenyl)-N-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-1H-indazole-3-carboxamide
SMILESO=C(NCC1CCN(CCc2ccccc2)CC1)c1n[nH]c2ccc(-c3ccccc3F)cc12
InChIInChI=1S/C28H29FN4O/c29-25-9-5-4-8-23(25)22-10-11-26-24(18-22)27(32-31-26)28(34)30-19-21-13-16-33(17-14-21)15-12-20-6-2-1-3-7-20/h1-11,18,21H,12-17,19H2,(H,30,34)(H,31,32)
InChIKeyXCUUQPXYMNEDCC-UHFFFAOYSA-N
XLogP5.05
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.57
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(2-fluorophenyl)-N-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-1H-indazole-3-carboxamide?
The IUPAC name of 5-(2-fluorophenyl)-N-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-1H-indazole-3-carboxamide (CID 127037287) is 5-(2-fluorophenyl)-N-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-1H-indazole-3-carboxamide.
What is the SMILES notation for 5-(2-fluorophenyl)-N-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-1H-indazole-3-carboxamide?
The canonical SMILES for 5-(2-fluorophenyl)-N-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-1H-indazole-3-carboxamide is O=C(NCC1CCN(CCc2ccccc2)CC1)c1n[nH]c2ccc(-c3ccccc3F)cc12.
What is the InChIKey of 5-(2-fluorophenyl)-N-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-1H-indazole-3-carboxamide?
The InChIKey is XCUUQPXYMNEDCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN4O/c29-25-9-5-4-8-23(25)22-10-11-26-24(18-22)27(32-31-26)28(34)30-19-21-13-16-33(17-14-21)15-12-20-6-2-1-3-7-20/h1-11,18,21H,12-17,19H2,(H,30,34)(H,31,32).
What are the key properties of 5-(2-fluorophenyl)-N-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-1H-indazole-3-carboxamide?
5-(2-fluorophenyl)-N-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-1H-indazole-3-carboxamide has a molecular weight of 456.57 g/mol, XLogP of 5.05, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluorophenyl)-N-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-1H-indazole-3-carboxamide is sourced from PubChem (CID 127037287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).