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

C29H19F4N5O2 — CID 91933895

IUPAC2-fluoro-N-[5-[5-(hydroxymethyl)-2-pyridinyl]-2-phenyl-3-pyridinyl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
SMILESO=C(Nc1cc(-c2ccc(CO)cn2)cnc1-c1ccccc1)c1cc(-c2ncccn2)c(C(F)(F)F)cc1F
InChIInChI=1S/C29H19F4N5O2/c30-23-13-22(29(31,32)33)20(27-34-9-4-10-35-27)12-21(23)28(40)38-25-11-19(24-8-7-17(16-39)14-36-24)15-37-26(25)18-5-2-1-3-6-18/h1-15,39H,16H2,(H,38,40)
InChIKeyDZAHOTGVPUBAGB-UHFFFAOYSA-N
MW545.50 g/mol
LogP6.17
Rot. Bonds6

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

2-fluoro-N-[5-[5-(hydroxymethyl)-2-pyridinyl]-2-phenyl-3-pyridinyl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide (PubChem CID 91933895) has the molecular formula C29H19F4N5O2 and a molecular weight of 545.50 g/mol. Its IUPAC name is 2-fluoro-N-[5-[5-(hydroxymethyl)-2-pyridinyl]-2-phenyl-3-pyridinyl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-fluoro-N-[5-[5-(hydroxymethyl)-2-pyridinyl]-2-phenyl-3-pyridinyl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
PubChem CID91933895
Molecular FormulaC29H19F4N5O2
Molecular Weight545.50 g/mol
Exact Mass545.15
IUPAC Name2-fluoro-N-[5-[5-(hydroxymethyl)-2-pyridinyl]-2-phenyl-3-pyridinyl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
SMILESO=C(Nc1cc(-c2ccc(CO)cn2)cnc1-c1ccccc1)c1cc(-c2ncccn2)c(C(F)(F)F)cc1F
InChIInChI=1S/C29H19F4N5O2/c30-23-13-22(29(31,32)33)20(27-34-9-4-10-35-27)12-21(23)28(40)38-25-11-19(24-8-7-17(16-39)14-36-24)15-37-26(25)18-5-2-1-3-6-18/h1-15,39H,16H2,(H,38,40)
InChIKeyDZAHOTGVPUBAGB-UHFFFAOYSA-N
XLogP6.17
TPSA100.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.50
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[5-[5-(hydroxymethyl)-2-pyridinyl]-2-phenyl-3-pyridinyl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?
The IUPAC name of 2-fluoro-N-[5-[5-(hydroxymethyl)-2-pyridinyl]-2-phenyl-3-pyridinyl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide (CID 91933895) is 2-fluoro-N-[5-[5-(hydroxymethyl)-2-pyridinyl]-2-phenyl-3-pyridinyl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-fluoro-N-[5-[5-(hydroxymethyl)-2-pyridinyl]-2-phenyl-3-pyridinyl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?
The canonical SMILES for 2-fluoro-N-[5-[5-(hydroxymethyl)-2-pyridinyl]-2-phenyl-3-pyridinyl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide is O=C(Nc1cc(-c2ccc(CO)cn2)cnc1-c1ccccc1)c1cc(-c2ncccn2)c(C(F)(F)F)cc1F.
What is the InChIKey of 2-fluoro-N-[5-[5-(hydroxymethyl)-2-pyridinyl]-2-phenyl-3-pyridinyl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?
The InChIKey is DZAHOTGVPUBAGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19F4N5O2/c30-23-13-22(29(31,32)33)20(27-34-9-4-10-35-27)12-21(23)28(40)38-25-11-19(24-8-7-17(16-39)14-36-24)15-37-26(25)18-5-2-1-3-6-18/h1-15,39H,16H2,(H,38,40).
What are the key properties of 2-fluoro-N-[5-[5-(hydroxymethyl)-2-pyridinyl]-2-phenyl-3-pyridinyl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?
2-fluoro-N-[5-[5-(hydroxymethyl)-2-pyridinyl]-2-phenyl-3-pyridinyl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide has a molecular weight of 545.50 g/mol, XLogP of 6.17, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[5-[5-(hydroxymethyl)-2-pyridinyl]-2-phenyl-3-pyridinyl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 91933895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).