4-fluoro-N-[[2-fluoro-5-(1H-indazol-5-yl)phenyl]methyl]-N-[(3S)-1-methylpiperidin-3-yl]benzamide

C27H26F2N4O — CID 68746799

IUPAC4-fluoro-N-[[2-fluoro-5-(1H-indazol-5-yl)phenyl]methyl]-N-[(3S)-1-methylpiperidin-3-yl]benzamide
SMILESCN1CCC[C@H](N(Cc2cc(-c3ccc4[nH]ncc4c3)ccc2F)C(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C27H26F2N4O/c1-32-12-2-3-24(17-32)33(27(34)18-4-8-23(28)9-5-18)16-22-14-19(6-10-25(22)29)20-7-11-26-21(13-20)15-30-31-26/h4-11,13-15,24H,2-3,12,16-17H2,1H3,(H,30,31)/t24-/m0/s1
InChIKeyHTCWMWGQTZLIIX-DEOSSOPVSA-N
MW460.53 g/mol
LogP5.24
Rot. Bonds5

About 4-fluoro-N-[[2-fluoro-5-(1H-indazol-5-yl)phenyl]methyl]-N-[(3S)-1-methylpiperidin-3-yl]benzamide

4-fluoro-N-[[2-fluoro-5-(1H-indazol-5-yl)phenyl]methyl]-N-[(3S)-1-methylpiperidin-3-yl]benzamide (PubChem CID 68746799) has the molecular formula C27H26F2N4O and a molecular weight of 460.53 g/mol. Its IUPAC name is 4-fluoro-N-[[2-fluoro-5-(1H-indazol-5-yl)phenyl]methyl]-N-[(3S)-1-methylpiperidin-3-yl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[[2-fluoro-5-(1H-indazol-5-yl)phenyl]methyl]-N-[(3S)-1-methylpiperidin-3-yl]benzamide
PubChem CID68746799
Molecular FormulaC27H26F2N4O
Molecular Weight460.53 g/mol
Exact Mass460.21
IUPAC Name4-fluoro-N-[[2-fluoro-5-(1H-indazol-5-yl)phenyl]methyl]-N-[(3S)-1-methylpiperidin-3-yl]benzamide
SMILESCN1CCC[C@H](N(Cc2cc(-c3ccc4[nH]ncc4c3)ccc2F)C(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C27H26F2N4O/c1-32-12-2-3-24(17-32)33(27(34)18-4-8-23(28)9-5-18)16-22-14-19(6-10-25(22)29)20-7-11-26-21(13-20)15-30-31-26/h4-11,13-15,24H,2-3,12,16-17H2,1H3,(H,30,31)/t24-/m0/s1
InChIKeyHTCWMWGQTZLIIX-DEOSSOPVSA-N
XLogP5.24
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.53
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[[2-fluoro-5-(1H-indazol-5-yl)phenyl]methyl]-N-[(3S)-1-methylpiperidin-3-yl]benzamide?
The IUPAC name of 4-fluoro-N-[[2-fluoro-5-(1H-indazol-5-yl)phenyl]methyl]-N-[(3S)-1-methylpiperidin-3-yl]benzamide (CID 68746799) is 4-fluoro-N-[[2-fluoro-5-(1H-indazol-5-yl)phenyl]methyl]-N-[(3S)-1-methylpiperidin-3-yl]benzamide.
What is the SMILES notation for 4-fluoro-N-[[2-fluoro-5-(1H-indazol-5-yl)phenyl]methyl]-N-[(3S)-1-methylpiperidin-3-yl]benzamide?
The canonical SMILES for 4-fluoro-N-[[2-fluoro-5-(1H-indazol-5-yl)phenyl]methyl]-N-[(3S)-1-methylpiperidin-3-yl]benzamide is CN1CCC[C@H](N(Cc2cc(-c3ccc4[nH]ncc4c3)ccc2F)C(=O)c2ccc(F)cc2)C1.
What is the InChIKey of 4-fluoro-N-[[2-fluoro-5-(1H-indazol-5-yl)phenyl]methyl]-N-[(3S)-1-methylpiperidin-3-yl]benzamide?
The InChIKey is HTCWMWGQTZLIIX-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H26F2N4O/c1-32-12-2-3-24(17-32)33(27(34)18-4-8-23(28)9-5-18)16-22-14-19(6-10-25(22)29)20-7-11-26-21(13-20)15-30-31-26/h4-11,13-15,24H,2-3,12,16-17H2,1H3,(H,30,31)/t24-/m0/s1.
What are the key properties of 4-fluoro-N-[[2-fluoro-5-(1H-indazol-5-yl)phenyl]methyl]-N-[(3S)-1-methylpiperidin-3-yl]benzamide?
4-fluoro-N-[[2-fluoro-5-(1H-indazol-5-yl)phenyl]methyl]-N-[(3S)-1-methylpiperidin-3-yl]benzamide has a molecular weight of 460.53 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[[2-fluoro-5-(1H-indazol-5-yl)phenyl]methyl]-N-[(3S)-1-methylpiperidin-3-yl]benzamide is sourced from PubChem (CID 68746799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).