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

C25H20F4N6O2 — CID 118393303

IUPACN-[2-(3-amino-3-oxopropyl)-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
SMILESCn1ccc(-c2cc(C(=O)Nc3cnc(CCC(N)=O)nc3-c3ccccc3)c(F)cc2C(F)(F)F)n1
InChIInChI=1S/C25H20F4N6O2/c1-35-10-9-19(34-35)15-11-16(18(26)12-17(15)25(27,28)29)24(37)32-20-13-31-22(8-7-21(30)36)33-23(20)14-5-3-2-4-6-14/h2-6,9-13H,7-8H2,1H3,(H2,30,36)(H,32,37)
InChIKeyGNPUNNKJDPIRJO-UHFFFAOYSA-N
MW512.47 g/mol
LogP4.37
Rot. Bonds7

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

N-[2-(3-amino-3-oxopropyl)-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide (PubChem CID 118393303) has the molecular formula C25H20F4N6O2 and a molecular weight of 512.47 g/mol. Its IUPAC name is N-[2-(3-amino-3-oxopropyl)-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-(3-amino-3-oxopropyl)-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
PubChem CID118393303
Molecular FormulaC25H20F4N6O2
Molecular Weight512.47 g/mol
Exact Mass512.16
IUPAC NameN-[2-(3-amino-3-oxopropyl)-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
SMILESCn1ccc(-c2cc(C(=O)Nc3cnc(CCC(N)=O)nc3-c3ccccc3)c(F)cc2C(F)(F)F)n1
InChIInChI=1S/C25H20F4N6O2/c1-35-10-9-19(34-35)15-11-16(18(26)12-17(15)25(27,28)29)24(37)32-20-13-31-22(8-7-21(30)36)33-23(20)14-5-3-2-4-6-14/h2-6,9-13H,7-8H2,1H3,(H2,30,36)(H,32,37)
InChIKeyGNPUNNKJDPIRJO-UHFFFAOYSA-N
XLogP4.37
TPSA115.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.47
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-amino-3-oxopropyl)-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-(3-amino-3-oxopropyl)-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide (CID 118393303) is N-[2-(3-amino-3-oxopropyl)-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-(3-amino-3-oxopropyl)-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-(3-amino-3-oxopropyl)-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide is Cn1ccc(-c2cc(C(=O)Nc3cnc(CCC(N)=O)nc3-c3ccccc3)c(F)cc2C(F)(F)F)n1.
What is the InChIKey of N-[2-(3-amino-3-oxopropyl)-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The InChIKey is GNPUNNKJDPIRJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F4N6O2/c1-35-10-9-19(34-35)15-11-16(18(26)12-17(15)25(27,28)29)24(37)32-20-13-31-22(8-7-21(30)36)33-23(20)14-5-3-2-4-6-14/h2-6,9-13H,7-8H2,1H3,(H2,30,36)(H,32,37).
What are the key properties of N-[2-(3-amino-3-oxopropyl)-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
N-[2-(3-amino-3-oxopropyl)-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide has a molecular weight of 512.47 g/mol, XLogP of 4.37, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-amino-3-oxopropyl)-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 118393303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).