1-benzyl-5-[3-fluoro-5-(piperidin-1-ylmethyl)phenyl]indazole-3-carboxamide

C27H27FN4O — CID 150574501

IUPAC1-benzyl-5-[3-fluoro-5-(piperidin-1-ylmethyl)phenyl]indazole-3-carboxamide
SMILESNC(=O)c1nn(Cc2ccccc2)c2ccc(-c3cc(F)cc(CN4CCCCC4)c3)cc12
InChIInChI=1S/C27H27FN4O/c28-23-14-20(17-31-11-5-2-6-12-31)13-22(15-23)21-9-10-25-24(16-21)26(27(29)33)30-32(25)18-19-7-3-1-4-8-19/h1,3-4,7-10,13-16H,2,5-6,11-12,17-18H2,(H2,29,33)
InChIKeyIMNGLAVBZSINRM-UHFFFAOYSA-N
MW442.54 g/mol
LogP4.98
Rot. Bonds6

About 1-benzyl-5-[3-fluoro-5-(piperidin-1-ylmethyl)phenyl]indazole-3-carboxamide

1-benzyl-5-[3-fluoro-5-(piperidin-1-ylmethyl)phenyl]indazole-3-carboxamide (PubChem CID 150574501) has the molecular formula C27H27FN4O and a molecular weight of 442.54 g/mol. Its IUPAC name is 1-benzyl-5-[3-fluoro-5-(piperidin-1-ylmethyl)phenyl]indazole-3-carboxamide.

Molecular Properties

Compound Name1-benzyl-5-[3-fluoro-5-(piperidin-1-ylmethyl)phenyl]indazole-3-carboxamide
PubChem CID150574501
Molecular FormulaC27H27FN4O
Molecular Weight442.54 g/mol
Exact Mass442.22
IUPAC Name1-benzyl-5-[3-fluoro-5-(piperidin-1-ylmethyl)phenyl]indazole-3-carboxamide
SMILESNC(=O)c1nn(Cc2ccccc2)c2ccc(-c3cc(F)cc(CN4CCCCC4)c3)cc12
InChIInChI=1S/C27H27FN4O/c28-23-14-20(17-31-11-5-2-6-12-31)13-22(15-23)21-9-10-25-24(16-21)26(27(29)33)30-32(25)18-19-7-3-1-4-8-19/h1,3-4,7-10,13-16H,2,5-6,11-12,17-18H2,(H2,29,33)
InChIKeyIMNGLAVBZSINRM-UHFFFAOYSA-N
XLogP4.98
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-[3-fluoro-5-(piperidin-1-ylmethyl)phenyl]indazole-3-carboxamide?
The IUPAC name of 1-benzyl-5-[3-fluoro-5-(piperidin-1-ylmethyl)phenyl]indazole-3-carboxamide (CID 150574501) is 1-benzyl-5-[3-fluoro-5-(piperidin-1-ylmethyl)phenyl]indazole-3-carboxamide.
What is the SMILES notation for 1-benzyl-5-[3-fluoro-5-(piperidin-1-ylmethyl)phenyl]indazole-3-carboxamide?
The canonical SMILES for 1-benzyl-5-[3-fluoro-5-(piperidin-1-ylmethyl)phenyl]indazole-3-carboxamide is NC(=O)c1nn(Cc2ccccc2)c2ccc(-c3cc(F)cc(CN4CCCCC4)c3)cc12.
What is the InChIKey of 1-benzyl-5-[3-fluoro-5-(piperidin-1-ylmethyl)phenyl]indazole-3-carboxamide?
The InChIKey is IMNGLAVBZSINRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O/c28-23-14-20(17-31-11-5-2-6-12-31)13-22(15-23)21-9-10-25-24(16-21)26(27(29)33)30-32(25)18-19-7-3-1-4-8-19/h1,3-4,7-10,13-16H,2,5-6,11-12,17-18H2,(H2,29,33).
What are the key properties of 1-benzyl-5-[3-fluoro-5-(piperidin-1-ylmethyl)phenyl]indazole-3-carboxamide?
1-benzyl-5-[3-fluoro-5-(piperidin-1-ylmethyl)phenyl]indazole-3-carboxamide has a molecular weight of 442.54 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-[3-fluoro-5-(piperidin-1-ylmethyl)phenyl]indazole-3-carboxamide is sourced from PubChem (CID 150574501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).