3-[2-[(1-acetylpyrrolidin-3-yl)amino]pyrimidin-4-yl]oxy-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide

C29H28F3N7O3 — CID 156842298

IUPAC3-[2-[(1-acetylpyrrolidin-3-yl)amino]pyrimidin-4-yl]oxy-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
SMILESCC(=O)N1CCC(Nc2nccc(Oc3cc(C(=O)Nc4cc(-n5cnc(C)c5)cc(C(F)(F)F)c4)ccc3C)n2)C1
InChIInChI=1S/C29H28F3N7O3/c1-17-4-5-20(10-25(17)42-26-6-8-33-28(37-26)36-22-7-9-38(15-22)19(3)40)27(41)35-23-11-21(29(30,31)32)12-24(13-23)39-14-18(2)34-16-39/h4-6,8,10-14,16,22H,7,9,15H2,1-3H3,(H,35,41)(H,33,36,37)
InChIKeyQIQVTYILYDBVSM-UHFFFAOYSA-N
MW579.58 g/mol
LogP5.38
Rot. Bonds7

About 3-[2-[(1-acetylpyrrolidin-3-yl)amino]pyrimidin-4-yl]oxy-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide

3-[2-[(1-acetylpyrrolidin-3-yl)amino]pyrimidin-4-yl]oxy-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 156842298) has the molecular formula C29H28F3N7O3 and a molecular weight of 579.58 g/mol. Its IUPAC name is 3-[2-[(1-acetylpyrrolidin-3-yl)amino]pyrimidin-4-yl]oxy-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[2-[(1-acetylpyrrolidin-3-yl)amino]pyrimidin-4-yl]oxy-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
PubChem CID156842298
Molecular FormulaC29H28F3N7O3
Molecular Weight579.58 g/mol
Exact Mass579.22
IUPAC Name3-[2-[(1-acetylpyrrolidin-3-yl)amino]pyrimidin-4-yl]oxy-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
SMILESCC(=O)N1CCC(Nc2nccc(Oc3cc(C(=O)Nc4cc(-n5cnc(C)c5)cc(C(F)(F)F)c4)ccc3C)n2)C1
InChIInChI=1S/C29H28F3N7O3/c1-17-4-5-20(10-25(17)42-26-6-8-33-28(37-26)36-22-7-9-38(15-22)19(3)40)27(41)35-23-11-21(29(30,31)32)12-24(13-23)39-14-18(2)34-16-39/h4-6,8,10-14,16,22H,7,9,15H2,1-3H3,(H,35,41)(H,33,36,37)
InChIKeyQIQVTYILYDBVSM-UHFFFAOYSA-N
XLogP5.38
TPSA114.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.58
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1-acetylpyrrolidin-3-yl)amino]pyrimidin-4-yl]oxy-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[2-[(1-acetylpyrrolidin-3-yl)amino]pyrimidin-4-yl]oxy-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide (CID 156842298) is 3-[2-[(1-acetylpyrrolidin-3-yl)amino]pyrimidin-4-yl]oxy-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[2-[(1-acetylpyrrolidin-3-yl)amino]pyrimidin-4-yl]oxy-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[2-[(1-acetylpyrrolidin-3-yl)amino]pyrimidin-4-yl]oxy-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide is CC(=O)N1CCC(Nc2nccc(Oc3cc(C(=O)Nc4cc(-n5cnc(C)c5)cc(C(F)(F)F)c4)ccc3C)n2)C1.
What is the InChIKey of 3-[2-[(1-acetylpyrrolidin-3-yl)amino]pyrimidin-4-yl]oxy-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is QIQVTYILYDBVSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N7O3/c1-17-4-5-20(10-25(17)42-26-6-8-33-28(37-26)36-22-7-9-38(15-22)19(3)40)27(41)35-23-11-21(29(30,31)32)12-24(13-23)39-14-18(2)34-16-39/h4-6,8,10-14,16,22H,7,9,15H2,1-3H3,(H,35,41)(H,33,36,37).
What are the key properties of 3-[2-[(1-acetylpyrrolidin-3-yl)amino]pyrimidin-4-yl]oxy-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide?
3-[2-[(1-acetylpyrrolidin-3-yl)amino]pyrimidin-4-yl]oxy-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 579.58 g/mol, XLogP of 5.38, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1-acetylpyrrolidin-3-yl)amino]pyrimidin-4-yl]oxy-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 156842298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).