2-fluoro-N-[6-(hydroxymethyl)-2-phenylindazol-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide

C26H17F4N5O2 — CID 118393689

IUPAC2-fluoro-N-[6-(hydroxymethyl)-2-phenylindazol-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
SMILESO=C(Nc1c2ccc(CO)cc2nn1-c1ccccc1)c1cc(-c2ncccn2)c(C(F)(F)F)cc1F
InChIInChI=1S/C26H17F4N5O2/c27-21-13-20(26(28,29)30)18(23-31-9-4-10-32-23)12-19(21)25(37)33-24-17-8-7-15(14-36)11-22(17)34-35(24)16-5-2-1-3-6-16/h1-13,36H,14H2,(H,33,37)
InChIKeyNCSKJOFRPAWSMQ-UHFFFAOYSA-N
MW507.45 g/mol
LogP5.39
Rot. Bonds5

About 2-fluoro-N-[6-(hydroxymethyl)-2-phenylindazol-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide

2-fluoro-N-[6-(hydroxymethyl)-2-phenylindazol-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide (PubChem CID 118393689) has the molecular formula C26H17F4N5O2 and a molecular weight of 507.45 g/mol. Its IUPAC name is 2-fluoro-N-[6-(hydroxymethyl)-2-phenylindazol-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-fluoro-N-[6-(hydroxymethyl)-2-phenylindazol-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
PubChem CID118393689
Molecular FormulaC26H17F4N5O2
Molecular Weight507.45 g/mol
Exact Mass507.13
IUPAC Name2-fluoro-N-[6-(hydroxymethyl)-2-phenylindazol-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
SMILESO=C(Nc1c2ccc(CO)cc2nn1-c1ccccc1)c1cc(-c2ncccn2)c(C(F)(F)F)cc1F
InChIInChI=1S/C26H17F4N5O2/c27-21-13-20(26(28,29)30)18(23-31-9-4-10-32-23)12-19(21)25(37)33-24-17-8-7-15(14-36)11-22(17)34-35(24)16-5-2-1-3-6-16/h1-13,36H,14H2,(H,33,37)
InChIKeyNCSKJOFRPAWSMQ-UHFFFAOYSA-N
XLogP5.39
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.45
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[6-(hydroxymethyl)-2-phenylindazol-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?
The IUPAC name of 2-fluoro-N-[6-(hydroxymethyl)-2-phenylindazol-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide (CID 118393689) is 2-fluoro-N-[6-(hydroxymethyl)-2-phenylindazol-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-fluoro-N-[6-(hydroxymethyl)-2-phenylindazol-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?
The canonical SMILES for 2-fluoro-N-[6-(hydroxymethyl)-2-phenylindazol-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide is O=C(Nc1c2ccc(CO)cc2nn1-c1ccccc1)c1cc(-c2ncccn2)c(C(F)(F)F)cc1F.
What is the InChIKey of 2-fluoro-N-[6-(hydroxymethyl)-2-phenylindazol-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?
The InChIKey is NCSKJOFRPAWSMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F4N5O2/c27-21-13-20(26(28,29)30)18(23-31-9-4-10-32-23)12-19(21)25(37)33-24-17-8-7-15(14-36)11-22(17)34-35(24)16-5-2-1-3-6-16/h1-13,36H,14H2,(H,33,37).
What are the key properties of 2-fluoro-N-[6-(hydroxymethyl)-2-phenylindazol-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?
2-fluoro-N-[6-(hydroxymethyl)-2-phenylindazol-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide has a molecular weight of 507.45 g/mol, XLogP of 5.39, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[6-(hydroxymethyl)-2-phenylindazol-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 118393689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).