2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide

C25H18F4N8O2 — CID 118393562

IUPAC2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide
SMILESCn1ccc(-c2cc(C(=O)Nc3cnc(Cn4cn[nH]c4=O)nc3-c3ccccc3)c(F)cc2C(F)(F)F)n1
InChIInChI=1S/C25H18F4N8O2/c1-36-8-7-19(35-36)15-9-16(18(26)10-17(15)25(27,28)29)23(38)32-20-11-30-21(12-37-13-31-34-24(37)39)33-22(20)14-5-3-2-4-6-14/h2-11,13H,12H2,1H3,(H,32,38)(H,34,39)
InChIKeyTUWCDMHURFSXQL-UHFFFAOYSA-N
MW538.47 g/mol
LogP3.89
Rot. Bonds6

About 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide

2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide (PubChem CID 118393562) has the molecular formula C25H18F4N8O2 and a molecular weight of 538.47 g/mol. Its IUPAC name is 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide
PubChem CID118393562
Molecular FormulaC25H18F4N8O2
Molecular Weight538.47 g/mol
Exact Mass538.15
IUPAC Name2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide
SMILESCn1ccc(-c2cc(C(=O)Nc3cnc(Cn4cn[nH]c4=O)nc3-c3ccccc3)c(F)cc2C(F)(F)F)n1
InChIInChI=1S/C25H18F4N8O2/c1-36-8-7-19(35-36)15-9-16(18(26)10-17(15)25(27,28)29)23(38)32-20-11-30-21(12-37-13-31-34-24(37)39)33-22(20)14-5-3-2-4-6-14/h2-11,13H,12H2,1H3,(H,32,38)(H,34,39)
InChIKeyTUWCDMHURFSXQL-UHFFFAOYSA-N
XLogP3.89
TPSA123.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.47
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide?
The IUPAC name of 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide (CID 118393562) is 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide is Cn1ccc(-c2cc(C(=O)Nc3cnc(Cn4cn[nH]c4=O)nc3-c3ccccc3)c(F)cc2C(F)(F)F)n1.
What is the InChIKey of 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide?
The InChIKey is TUWCDMHURFSXQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F4N8O2/c1-36-8-7-19(35-36)15-9-16(18(26)10-17(15)25(27,28)29)23(38)32-20-11-30-21(12-37-13-31-34-24(37)39)33-22(20)14-5-3-2-4-6-14/h2-11,13H,12H2,1H3,(H,32,38)(H,34,39).
What are the key properties of 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide?
2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide has a molecular weight of 538.47 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 118393562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).