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

C24H19F4N7O2 — CID 118393262

IUPACN-[2-(1,2-diamino-2-oxoethyl)-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
SMILESCn1ccc(-c2cc(C(=O)Nc3cnc(C(N)C(N)=O)nc3-c3ccccc3)c(F)cc2C(F)(F)F)n1
InChIInChI=1S/C24H19F4N7O2/c1-35-8-7-17(34-35)13-9-14(16(25)10-15(13)24(26,27)28)23(37)32-18-11-31-22(19(29)21(30)36)33-20(18)12-5-3-2-4-6-12/h2-11,19H,29H2,1H3,(H2,30,36)(H,32,37)
InChIKeyZLGDUEBSDUWPNL-UHFFFAOYSA-N
MW513.46 g/mol
LogP3.44
Rot. Bonds6

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

N-[2-(1,2-diamino-2-oxoethyl)-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide (PubChem CID 118393262) has the molecular formula C24H19F4N7O2 and a molecular weight of 513.46 g/mol. Its IUPAC name is N-[2-(1,2-diamino-2-oxoethyl)-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-(1,2-diamino-2-oxoethyl)-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
PubChem CID118393262
Molecular FormulaC24H19F4N7O2
Molecular Weight513.46 g/mol
Exact Mass513.15
IUPAC NameN-[2-(1,2-diamino-2-oxoethyl)-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
SMILESCn1ccc(-c2cc(C(=O)Nc3cnc(C(N)C(N)=O)nc3-c3ccccc3)c(F)cc2C(F)(F)F)n1
InChIInChI=1S/C24H19F4N7O2/c1-35-8-7-17(34-35)13-9-14(16(25)10-15(13)24(26,27)28)23(37)32-18-11-31-22(19(29)21(30)36)33-20(18)12-5-3-2-4-6-12/h2-11,19H,29H2,1H3,(H2,30,36)(H,32,37)
InChIKeyZLGDUEBSDUWPNL-UHFFFAOYSA-N
XLogP3.44
TPSA141.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.46
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1,2-diamino-2-oxoethyl)-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-(1,2-diamino-2-oxoethyl)-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide (CID 118393262) is N-[2-(1,2-diamino-2-oxoethyl)-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-(1,2-diamino-2-oxoethyl)-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-(1,2-diamino-2-oxoethyl)-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide is Cn1ccc(-c2cc(C(=O)Nc3cnc(C(N)C(N)=O)nc3-c3ccccc3)c(F)cc2C(F)(F)F)n1.
What is the InChIKey of N-[2-(1,2-diamino-2-oxoethyl)-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The InChIKey is ZLGDUEBSDUWPNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F4N7O2/c1-35-8-7-17(34-35)13-9-14(16(25)10-15(13)24(26,27)28)23(37)32-18-11-31-22(19(29)21(30)36)33-20(18)12-5-3-2-4-6-12/h2-11,19H,29H2,1H3,(H2,30,36)(H,32,37).
What are the key properties of N-[2-(1,2-diamino-2-oxoethyl)-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
N-[2-(1,2-diamino-2-oxoethyl)-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide has a molecular weight of 513.46 g/mol, XLogP of 3.44, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,2-diamino-2-oxoethyl)-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 118393262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).