2-fluoro-N-[4-[2-(hydroxymethyl)phenyl]-2-methylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide

C24H19F4N5O2 — CID 118393352

IUPAC2-fluoro-N-[4-[2-(hydroxymethyl)phenyl]-2-methylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
SMILESCc1ncc(NC(=O)c2cc(-c3ccn(C)n3)c(C(F)(F)F)cc2F)c(-c2ccccc2CO)n1
InChIInChI=1S/C24H19F4N5O2/c1-13-29-11-21(22(30-13)15-6-4-3-5-14(15)12-34)31-23(35)17-9-16(20-7-8-33(2)32-20)18(10-19(17)25)24(26,27)28/h3-11,34H,12H2,1-2H3,(H,31,35)
InChIKeyKLCJJEOJMJKHGY-UHFFFAOYSA-N
MW485.44 g/mol
LogP4.76
Rot. Bonds5

About 2-fluoro-N-[4-[2-(hydroxymethyl)phenyl]-2-methylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide

2-fluoro-N-[4-[2-(hydroxymethyl)phenyl]-2-methylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide (PubChem CID 118393352) has the molecular formula C24H19F4N5O2 and a molecular weight of 485.44 g/mol. Its IUPAC name is 2-fluoro-N-[4-[2-(hydroxymethyl)phenyl]-2-methylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-fluoro-N-[4-[2-(hydroxymethyl)phenyl]-2-methylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
PubChem CID118393352
Molecular FormulaC24H19F4N5O2
Molecular Weight485.44 g/mol
Exact Mass485.15
IUPAC Name2-fluoro-N-[4-[2-(hydroxymethyl)phenyl]-2-methylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
SMILESCc1ncc(NC(=O)c2cc(-c3ccn(C)n3)c(C(F)(F)F)cc2F)c(-c2ccccc2CO)n1
InChIInChI=1S/C24H19F4N5O2/c1-13-29-11-21(22(30-13)15-6-4-3-5-14(15)12-34)31-23(35)17-9-16(20-7-8-33(2)32-20)18(10-19(17)25)24(26,27)28/h3-11,34H,12H2,1-2H3,(H,31,35)
InChIKeyKLCJJEOJMJKHGY-UHFFFAOYSA-N
XLogP4.76
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.44
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[4-[2-(hydroxymethyl)phenyl]-2-methylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The IUPAC name of 2-fluoro-N-[4-[2-(hydroxymethyl)phenyl]-2-methylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide (CID 118393352) is 2-fluoro-N-[4-[2-(hydroxymethyl)phenyl]-2-methylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-fluoro-N-[4-[2-(hydroxymethyl)phenyl]-2-methylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The canonical SMILES for 2-fluoro-N-[4-[2-(hydroxymethyl)phenyl]-2-methylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide is Cc1ncc(NC(=O)c2cc(-c3ccn(C)n3)c(C(F)(F)F)cc2F)c(-c2ccccc2CO)n1.
What is the InChIKey of 2-fluoro-N-[4-[2-(hydroxymethyl)phenyl]-2-methylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The InChIKey is KLCJJEOJMJKHGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F4N5O2/c1-13-29-11-21(22(30-13)15-6-4-3-5-14(15)12-34)31-23(35)17-9-16(20-7-8-33(2)32-20)18(10-19(17)25)24(26,27)28/h3-11,34H,12H2,1-2H3,(H,31,35).
What are the key properties of 2-fluoro-N-[4-[2-(hydroxymethyl)phenyl]-2-methylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
2-fluoro-N-[4-[2-(hydroxymethyl)phenyl]-2-methylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide has a molecular weight of 485.44 g/mol, XLogP of 4.76, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[4-[2-(hydroxymethyl)phenyl]-2-methylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 118393352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).