N-[2-(2-amino-2-oxoethyl)-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide

C24H18F4N6O2 — CID 118393342

IUPACN-[2-(2-amino-2-oxoethyl)-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
SMILESCn1ccc(-c2cc(C(=O)Nc3cnc(CC(N)=O)nc3-c3ccccc3)c(F)cc2C(F)(F)F)n1
InChIInChI=1S/C24H18F4N6O2/c1-34-8-7-18(33-34)14-9-15(17(25)10-16(14)24(26,27)28)23(36)31-19-12-30-21(11-20(29)35)32-22(19)13-5-3-2-4-6-13/h2-10,12H,11H2,1H3,(H2,29,35)(H,31,36)
InChIKeyHKTWOXNUAGETCG-UHFFFAOYSA-N
MW498.44 g/mol
LogP3.98
Rot. Bonds6

About N-[2-(2-amino-2-oxoethyl)-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide

N-[2-(2-amino-2-oxoethyl)-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide (PubChem CID 118393342) has the molecular formula C24H18F4N6O2 and a molecular weight of 498.44 g/mol. Its IUPAC name is N-[2-(2-amino-2-oxoethyl)-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-(2-amino-2-oxoethyl)-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
PubChem CID118393342
Molecular FormulaC24H18F4N6O2
Molecular Weight498.44 g/mol
Exact Mass498.14
IUPAC NameN-[2-(2-amino-2-oxoethyl)-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
SMILESCn1ccc(-c2cc(C(=O)Nc3cnc(CC(N)=O)nc3-c3ccccc3)c(F)cc2C(F)(F)F)n1
InChIInChI=1S/C24H18F4N6O2/c1-34-8-7-18(33-34)14-9-15(17(25)10-16(14)24(26,27)28)23(36)31-19-12-30-21(11-20(29)35)32-22(19)13-5-3-2-4-6-13/h2-10,12H,11H2,1H3,(H2,29,35)(H,31,36)
InChIKeyHKTWOXNUAGETCG-UHFFFAOYSA-N
XLogP3.98
TPSA115.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.44
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-amino-2-oxoethyl)-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-(2-amino-2-oxoethyl)-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide (CID 118393342) is N-[2-(2-amino-2-oxoethyl)-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-(2-amino-2-oxoethyl)-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-(2-amino-2-oxoethyl)-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide is Cn1ccc(-c2cc(C(=O)Nc3cnc(CC(N)=O)nc3-c3ccccc3)c(F)cc2C(F)(F)F)n1.
What is the InChIKey of N-[2-(2-amino-2-oxoethyl)-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The InChIKey is HKTWOXNUAGETCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F4N6O2/c1-34-8-7-18(33-34)14-9-15(17(25)10-16(14)24(26,27)28)23(36)31-19-12-30-21(11-20(29)35)32-22(19)13-5-3-2-4-6-13/h2-10,12H,11H2,1H3,(H2,29,35)(H,31,36).
What are the key properties of N-[2-(2-amino-2-oxoethyl)-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
N-[2-(2-amino-2-oxoethyl)-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide has a molecular weight of 498.44 g/mol, XLogP of 3.98, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-amino-2-oxoethyl)-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 118393342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).