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GXUMNPAEZRGBOC-UHFFFAOYSA-N

C25H23F3N6O2 — CID 118381873

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC5-[5-[(4-hydroxypiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-(trifluoromethyl)-2-pyridinyl]-1H-indazole-3-carboxamide
SMILESO=C(Nc1cccc(C(F)(F)F)n1)c1n[nH]c2ccc(-c3cncc(CN4CCC(O)CC4)c3)cc12
InChIInChI=1S/C25H23F3N6O2/c26-25(27,28)21-2-1-3-22(30-21)31-24(36)23-19-11-16(4-5-20(19)32-33-23)17-10-15(12-29-13-17)14-34-8-6-18(35)7-9-34/h1-5,10-13,18,35H,6-9,14H2,(H,32,33)(H,30,31,36)
InChIKeyGXUMNPAEZRGBOC-UHFFFAOYSA-N
MW496.49 g/mol
LogP4.25
Rot. Bonds5

About GXUMNPAEZRGBOC-UHFFFAOYSA-N

GXUMNPAEZRGBOC-UHFFFAOYSA-N (PubChem CID 118381873) has the molecular formula C25H23F3N6O2 and a molecular weight of 496.49 g/mol. Its IUPAC name is 5-[5-[(4-hydroxypiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-(trifluoromethyl)-2-pyridinyl]-1H-indazole-3-carboxamide.

Molecular Properties

Compound NameGXUMNPAEZRGBOC-UHFFFAOYSA-N
PubChem CID118381873
Molecular FormulaC25H23F3N6O2
Molecular Weight496.49 g/mol
Exact Mass496.18
IUPAC Name5-[5-[(4-hydroxypiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-(trifluoromethyl)-2-pyridinyl]-1H-indazole-3-carboxamide
SMILESO=C(Nc1cccc(C(F)(F)F)n1)c1n[nH]c2ccc(-c3cncc(CN4CCC(O)CC4)c3)cc12
InChIInChI=1S/C25H23F3N6O2/c26-25(27,28)21-2-1-3-22(30-21)31-24(36)23-19-11-16(4-5-20(19)32-33-23)17-10-15(12-29-13-17)14-34-8-6-18(35)7-9-34/h1-5,10-13,18,35H,6-9,14H2,(H,32,33)(H,30,31,36)
InChIKeyGXUMNPAEZRGBOC-UHFFFAOYSA-N
XLogP4.25
TPSA107.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.49
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of GXUMNPAEZRGBOC-UHFFFAOYSA-N?
The IUPAC name of GXUMNPAEZRGBOC-UHFFFAOYSA-N (CID 118381873) is 5-[5-[(4-hydroxypiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-(trifluoromethyl)-2-pyridinyl]-1H-indazole-3-carboxamide.
What is the SMILES notation for GXUMNPAEZRGBOC-UHFFFAOYSA-N?
The canonical SMILES for GXUMNPAEZRGBOC-UHFFFAOYSA-N is O=C(Nc1cccc(C(F)(F)F)n1)c1n[nH]c2ccc(-c3cncc(CN4CCC(O)CC4)c3)cc12.
What is the InChIKey of GXUMNPAEZRGBOC-UHFFFAOYSA-N?
The InChIKey is GXUMNPAEZRGBOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N6O2/c26-25(27,28)21-2-1-3-22(30-21)31-24(36)23-19-11-16(4-5-20(19)32-33-23)17-10-15(12-29-13-17)14-34-8-6-18(35)7-9-34/h1-5,10-13,18,35H,6-9,14H2,(H,32,33)(H,30,31,36).
What are the key properties of GXUMNPAEZRGBOC-UHFFFAOYSA-N?
GXUMNPAEZRGBOC-UHFFFAOYSA-N has a molecular weight of 496.49 g/mol, XLogP of 4.25, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for GXUMNPAEZRGBOC-UHFFFAOYSA-N is sourced from PubChem (CID 118381873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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