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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Related Compounds

US9862707, Example 41
CID 91933872
2-(3-{6-amino-2-[(1-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl}-2-(hydroxymethyl)phenyl)-6-cyclopropyl-8-fluoroisoquinolin-1 (2H)-one
CID 117948653
US9862707, Example 33
CID 118393878
N-[6-(hydroxymethyl)-2-phenylimidazo[1,2-a]pyridin-3-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118408591
2-[3-[6-Amino-2-[[1-(cyclopropylmethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
CID 121468960
2-[3-[6-Amino-2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
CID 121468963
2-[3-[6-Amino-2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
CID 121468964
2-[3-[6-Amino-2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
CID 121481190
US10793575, Example 19
CID 139529633
WO2022086828, Example 2
CID 163265561
2-[3-[6-Amino-2-[(1-tert-butylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
CID 145964675
2-[3-[6-Amino-2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
CID 145978513

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).