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

C26H17F4N5O2 — CID 144934421

IUPAC2-[4-fluoro-5-(hydroxymethyl)-2-phenylindazol-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
SMILESNC(=O)c1cc(-c2ncccn2)c(C(F)(F)F)cc1-c1c2c(F)c(CO)ccc2nn1-c1ccccc1
InChIInChI=1S/C26H17F4N5O2/c27-22-14(13-36)7-8-20-21(22)23(35(34-20)15-5-2-1-3-6-15)16-12-19(26(28,29)30)18(11-17(16)24(31)37)25-32-9-4-10-33-25/h1-12,36H,13H2,(H2,31,37)
InChIKeyIOVRDQUDDZGUHM-UHFFFAOYSA-N
MW507.45 g/mol
LogP4.90
Rot. Bonds5

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

2-[4-fluoro-5-(hydroxymethyl)-2-phenylindazol-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide (PubChem CID 144934421) has the molecular formula C26H17F4N5O2 and a molecular weight of 507.45 g/mol. Its IUPAC name is 2-[4-fluoro-5-(hydroxymethyl)-2-phenylindazol-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-[4-fluoro-5-(hydroxymethyl)-2-phenylindazol-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
PubChem CID144934421
Molecular FormulaC26H17F4N5O2
Molecular Weight507.45 g/mol
Exact Mass507.13
IUPAC Name2-[4-fluoro-5-(hydroxymethyl)-2-phenylindazol-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
SMILESNC(=O)c1cc(-c2ncccn2)c(C(F)(F)F)cc1-c1c2c(F)c(CO)ccc2nn1-c1ccccc1
InChIInChI=1S/C26H17F4N5O2/c27-22-14(13-36)7-8-20-21(22)23(35(34-20)15-5-2-1-3-6-15)16-12-19(26(28,29)30)18(11-17(16)24(31)37)25-32-9-4-10-33-25/h1-12,36H,13H2,(H2,31,37)
InChIKeyIOVRDQUDDZGUHM-UHFFFAOYSA-N
XLogP4.90
TPSA106.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.45
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-5-(hydroxymethyl)-2-phenylindazol-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?
The IUPAC name of 2-[4-fluoro-5-(hydroxymethyl)-2-phenylindazol-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide (CID 144934421) is 2-[4-fluoro-5-(hydroxymethyl)-2-phenylindazol-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-[4-fluoro-5-(hydroxymethyl)-2-phenylindazol-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?
The canonical SMILES for 2-[4-fluoro-5-(hydroxymethyl)-2-phenylindazol-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide is NC(=O)c1cc(-c2ncccn2)c(C(F)(F)F)cc1-c1c2c(F)c(CO)ccc2nn1-c1ccccc1.
What is the InChIKey of 2-[4-fluoro-5-(hydroxymethyl)-2-phenylindazol-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?
The InChIKey is IOVRDQUDDZGUHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F4N5O2/c27-22-14(13-36)7-8-20-21(22)23(35(34-20)15-5-2-1-3-6-15)16-12-19(26(28,29)30)18(11-17(16)24(31)37)25-32-9-4-10-33-25/h1-12,36H,13H2,(H2,31,37).
What are the key properties of 2-[4-fluoro-5-(hydroxymethyl)-2-phenylindazol-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?
2-[4-fluoro-5-(hydroxymethyl)-2-phenylindazol-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide has a molecular weight of 507.45 g/mol, XLogP of 4.90, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-5-(hydroxymethyl)-2-phenylindazol-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 144934421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).