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

C28H21F4N5O2 — CID 118408683

IUPAC2-fluoro-N-[6-(2-hydroxypropan-2-yl)-2-phenylindazol-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
SMILESCC(C)(O)c1ccc2c(NC(=O)c3cc(-c4ncccn4)c(C(F)(F)F)cc3F)n(-c3ccccc3)nc2c1
InChIInChI=1S/C28H21F4N5O2/c1-27(2,39)16-9-10-18-23(13-16)36-37(17-7-4-3-5-8-17)25(18)35-26(38)20-14-19(24-33-11-6-12-34-24)21(15-22(20)29)28(30,31)32/h3-15,39H,1-2H3,(H,35,38)
InChIKeyVTEZBFFDOXYYEN-UHFFFAOYSA-N
MW535.50 g/mol
LogP6.12
Rot. Bonds5

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

2-fluoro-N-[6-(2-hydroxypropan-2-yl)-2-phenylindazol-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide (PubChem CID 118408683) has the molecular formula C28H21F4N5O2 and a molecular weight of 535.50 g/mol. Its IUPAC name is 2-fluoro-N-[6-(2-hydroxypropan-2-yl)-2-phenylindazol-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-fluoro-N-[6-(2-hydroxypropan-2-yl)-2-phenylindazol-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
PubChem CID118408683
Molecular FormulaC28H21F4N5O2
Molecular Weight535.50 g/mol
Exact Mass535.16
IUPAC Name2-fluoro-N-[6-(2-hydroxypropan-2-yl)-2-phenylindazol-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
SMILESCC(C)(O)c1ccc2c(NC(=O)c3cc(-c4ncccn4)c(C(F)(F)F)cc3F)n(-c3ccccc3)nc2c1
InChIInChI=1S/C28H21F4N5O2/c1-27(2,39)16-9-10-18-23(13-16)36-37(17-7-4-3-5-8-17)25(18)35-26(38)20-14-19(24-33-11-6-12-34-24)21(15-22(20)29)28(30,31)32/h3-15,39H,1-2H3,(H,35,38)
InChIKeyVTEZBFFDOXYYEN-UHFFFAOYSA-N
XLogP6.12
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.50
LogP ≤ 56.12
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-(2-hydroxypropan-2-yl)-2-phenylindazol-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?
The IUPAC name of 2-fluoro-N-[6-(2-hydroxypropan-2-yl)-2-phenylindazol-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide (CID 118408683) is 2-fluoro-N-[6-(2-hydroxypropan-2-yl)-2-phenylindazol-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-fluoro-N-[6-(2-hydroxypropan-2-yl)-2-phenylindazol-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?
The canonical SMILES for 2-fluoro-N-[6-(2-hydroxypropan-2-yl)-2-phenylindazol-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide is CC(C)(O)c1ccc2c(NC(=O)c3cc(-c4ncccn4)c(C(F)(F)F)cc3F)n(-c3ccccc3)nc2c1.
What is the InChIKey of 2-fluoro-N-[6-(2-hydroxypropan-2-yl)-2-phenylindazol-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?
The InChIKey is VTEZBFFDOXYYEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F4N5O2/c1-27(2,39)16-9-10-18-23(13-16)36-37(17-7-4-3-5-8-17)25(18)35-26(38)20-14-19(24-33-11-6-12-34-24)21(15-22(20)29)28(30,31)32/h3-15,39H,1-2H3,(H,35,38).
What are the key properties of 2-fluoro-N-[6-(2-hydroxypropan-2-yl)-2-phenylindazol-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?
2-fluoro-N-[6-(2-hydroxypropan-2-yl)-2-phenylindazol-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide has a molecular weight of 535.50 g/mol, XLogP of 6.12, 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-(2-hydroxypropan-2-yl)-2-phenylindazol-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 118408683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).