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

C26H22F4N6O2 — CID 118393384

IUPACN-[2-[2-(ethylamino)-2-oxoethyl]-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
SMILESCCNC(=O)Cc1ncc(NC(=O)c2cc(-c3ccn(C)n3)c(C(F)(F)F)cc2F)c(-c2ccccc2)n1
InChIInChI=1S/C26H22F4N6O2/c1-3-31-23(37)13-22-32-14-21(24(34-22)15-7-5-4-6-8-15)33-25(38)17-11-16(20-9-10-36(2)35-20)18(12-19(17)27)26(28,29)30/h4-12,14H,3,13H2,1-2H3,(H,31,37)(H,33,38)
InChIKeyQKYPZKGCTQIBLZ-UHFFFAOYSA-N
MW526.49 g/mol
LogP4.63
Rot. Bonds7

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

N-[2-[2-(ethylamino)-2-oxoethyl]-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide (PubChem CID 118393384) has the molecular formula C26H22F4N6O2 and a molecular weight of 526.49 g/mol. Its IUPAC name is N-[2-[2-(ethylamino)-2-oxoethyl]-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[2-(ethylamino)-2-oxoethyl]-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
PubChem CID118393384
Molecular FormulaC26H22F4N6O2
Molecular Weight526.49 g/mol
Exact Mass526.17
IUPAC NameN-[2-[2-(ethylamino)-2-oxoethyl]-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
SMILESCCNC(=O)Cc1ncc(NC(=O)c2cc(-c3ccn(C)n3)c(C(F)(F)F)cc2F)c(-c2ccccc2)n1
InChIInChI=1S/C26H22F4N6O2/c1-3-31-23(37)13-22-32-14-21(24(34-22)15-7-5-4-6-8-15)33-25(38)17-11-16(20-9-10-36(2)35-20)18(12-19(17)27)26(28,29)30/h4-12,14H,3,13H2,1-2H3,(H,31,37)(H,33,38)
InChIKeyQKYPZKGCTQIBLZ-UHFFFAOYSA-N
XLogP4.63
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.49
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[2-[2-(ethylamino)-2-oxoethyl]-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(ethylamino)-2-oxoethyl]-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[2-(ethylamino)-2-oxoethyl]-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide (CID 118393384) is N-[2-[2-(ethylamino)-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-(ethylamino)-2-oxoethyl]-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[2-(ethylamino)-2-oxoethyl]-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide is CCNC(=O)Cc1ncc(NC(=O)c2cc(-c3ccn(C)n3)c(C(F)(F)F)cc2F)c(-c2ccccc2)n1.
What is the InChIKey of N-[2-[2-(ethylamino)-2-oxoethyl]-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The InChIKey is QKYPZKGCTQIBLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F4N6O2/c1-3-31-23(37)13-22-32-14-21(24(34-22)15-7-5-4-6-8-15)33-25(38)17-11-16(20-9-10-36(2)35-20)18(12-19(17)27)26(28,29)30/h4-12,14H,3,13H2,1-2H3,(H,31,37)(H,33,38).
What are the key properties of N-[2-[2-(ethylamino)-2-oxoethyl]-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
N-[2-[2-(ethylamino)-2-oxoethyl]-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide has a molecular weight of 526.49 g/mol, XLogP of 4.63, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(ethylamino)-2-oxoethyl]-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 118393384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).