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

C26H21F4N7O2 — CID 118393419

IUPAC2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[(2-oxoimidazolidin-1-yl)methyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide
SMILESCn1ccc(-c2cc(C(=O)Nc3cnc(CN4CCNC4=O)nc3-c3ccccc3)c(F)cc2C(F)(F)F)n1
InChIInChI=1S/C26H21F4N7O2/c1-36-9-7-20(35-36)16-11-17(19(27)12-18(16)26(28,29)30)24(38)33-21-13-32-22(14-37-10-8-31-25(37)39)34-23(21)15-5-3-2-4-6-15/h2-7,9,11-13H,8,10,14H2,1H3,(H,31,39)(H,33,38)
InChIKeyKAHBJSTXGJGOJC-UHFFFAOYSA-N
MW539.49 g/mol
LogP4.48
Rot. Bonds6

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

2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[(2-oxoimidazolidin-1-yl)methyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide (PubChem CID 118393419) has the molecular formula C26H21F4N7O2 and a molecular weight of 539.49 g/mol. Its IUPAC name is 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[(2-oxoimidazolidin-1-yl)methyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[(2-oxoimidazolidin-1-yl)methyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide
PubChem CID118393419
Molecular FormulaC26H21F4N7O2
Molecular Weight539.49 g/mol
Exact Mass539.17
IUPAC Name2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[(2-oxoimidazolidin-1-yl)methyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide
SMILESCn1ccc(-c2cc(C(=O)Nc3cnc(CN4CCNC4=O)nc3-c3ccccc3)c(F)cc2C(F)(F)F)n1
InChIInChI=1S/C26H21F4N7O2/c1-36-9-7-20(35-36)16-11-17(19(27)12-18(16)26(28,29)30)24(38)33-21-13-32-22(14-37-10-8-31-25(37)39)34-23(21)15-5-3-2-4-6-15/h2-7,9,11-13H,8,10,14H2,1H3,(H,31,39)(H,33,38)
InChIKeyKAHBJSTXGJGOJC-UHFFFAOYSA-N
XLogP4.48
TPSA105.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.49
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[(2-oxoimidazolidin-1-yl)methyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide?
The IUPAC name of 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[(2-oxoimidazolidin-1-yl)methyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide (CID 118393419) is 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[(2-oxoimidazolidin-1-yl)methyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[(2-oxoimidazolidin-1-yl)methyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[(2-oxoimidazolidin-1-yl)methyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide is Cn1ccc(-c2cc(C(=O)Nc3cnc(CN4CCNC4=O)nc3-c3ccccc3)c(F)cc2C(F)(F)F)n1.
What is the InChIKey of 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[(2-oxoimidazolidin-1-yl)methyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide?
The InChIKey is KAHBJSTXGJGOJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F4N7O2/c1-36-9-7-20(35-36)16-11-17(19(27)12-18(16)26(28,29)30)24(38)33-21-13-32-22(14-37-10-8-31-25(37)39)34-23(21)15-5-3-2-4-6-15/h2-7,9,11-13H,8,10,14H2,1H3,(H,31,39)(H,33,38).
What are the key properties of 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[(2-oxoimidazolidin-1-yl)methyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide?
2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[(2-oxoimidazolidin-1-yl)methyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide has a molecular weight of 539.49 g/mol, XLogP of 4.48, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[2-[(2-oxoimidazolidin-1-yl)methyl]-4-phenylpyrimidin-5-yl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 118393419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).