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

C28H28F2N4O — CID 127037288

IUPAC5-(2,3-difluorophenyl)-N-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-1H-indazole-3-carboxamide
SMILESO=C(NCC1CCN(CCc2ccccc2)CC1)c1n[nH]c2ccc(-c3cccc(F)c3F)cc12
InChIInChI=1S/C28H28F2N4O/c29-24-8-4-7-22(26(24)30)21-9-10-25-23(17-21)27(33-32-25)28(35)31-18-20-12-15-34(16-13-20)14-11-19-5-2-1-3-6-19/h1-10,17,20H,11-16,18H2,(H,31,35)(H,32,33)
InChIKeyXBDCHQGWDOWZSO-UHFFFAOYSA-N
MW474.56 g/mol
LogP5.19
Rot. Bonds7

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

5-(2,3-difluorophenyl)-N-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-1H-indazole-3-carboxamide (PubChem CID 127037288) has the molecular formula C28H28F2N4O and a molecular weight of 474.56 g/mol. Its IUPAC name is 5-(2,3-difluorophenyl)-N-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-1H-indazole-3-carboxamide.

Molecular Properties

Compound Name5-(2,3-difluorophenyl)-N-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-1H-indazole-3-carboxamide
PubChem CID127037288
Molecular FormulaC28H28F2N4O
Molecular Weight474.56 g/mol
Exact Mass474.22
IUPAC Name5-(2,3-difluorophenyl)-N-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-1H-indazole-3-carboxamide
SMILESO=C(NCC1CCN(CCc2ccccc2)CC1)c1n[nH]c2ccc(-c3cccc(F)c3F)cc12
InChIInChI=1S/C28H28F2N4O/c29-24-8-4-7-22(26(24)30)21-9-10-25-23(17-21)27(33-32-25)28(35)31-18-20-12-15-34(16-13-20)14-11-19-5-2-1-3-6-19/h1-10,17,20H,11-16,18H2,(H,31,35)(H,32,33)
InChIKeyXBDCHQGWDOWZSO-UHFFFAOYSA-N
XLogP5.19
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.56
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(2,3-difluorophenyl)-N-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-1H-indazole-3-carboxamide?
The IUPAC name of 5-(2,3-difluorophenyl)-N-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-1H-indazole-3-carboxamide (CID 127037288) is 5-(2,3-difluorophenyl)-N-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-1H-indazole-3-carboxamide.
What is the SMILES notation for 5-(2,3-difluorophenyl)-N-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-1H-indazole-3-carboxamide?
The canonical SMILES for 5-(2,3-difluorophenyl)-N-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-1H-indazole-3-carboxamide is O=C(NCC1CCN(CCc2ccccc2)CC1)c1n[nH]c2ccc(-c3cccc(F)c3F)cc12.
What is the InChIKey of 5-(2,3-difluorophenyl)-N-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-1H-indazole-3-carboxamide?
The InChIKey is XBDCHQGWDOWZSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N4O/c29-24-8-4-7-22(26(24)30)21-9-10-25-23(17-21)27(33-32-25)28(35)31-18-20-12-15-34(16-13-20)14-11-19-5-2-1-3-6-19/h1-10,17,20H,11-16,18H2,(H,31,35)(H,32,33).
What are the key properties of 5-(2,3-difluorophenyl)-N-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-1H-indazole-3-carboxamide?
5-(2,3-difluorophenyl)-N-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-1H-indazole-3-carboxamide has a molecular weight of 474.56 g/mol, XLogP of 5.19, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-difluorophenyl)-N-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-1H-indazole-3-carboxamide is sourced from PubChem (CID 127037288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).