azetidin-1-yl-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]pyrimidin-5-yl]methanone

C28H23F4N7O2 — CID 122520620

IUPACazetidin-1-yl-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]pyrimidin-5-yl]methanone
SMILESCc1cn(-c2cc(Nc3ncnc(Oc4ccc5[nH]c(C)cc5c4F)c3C(=O)N3CCC3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C28H23F4N7O2/c1-15-8-20-21(36-15)4-5-22(24(20)29)41-26-23(27(40)38-6-3-7-38)25(33-13-34-26)37-18-9-17(28(30,31)32)10-19(11-18)39-12-16(2)35-14-39/h4-5,8-14,36H,3,6-7H2,1-2H3,(H,33,34,37)
InChIKeyWMJXNURQKRRIDL-UHFFFAOYSA-N
MW565.53 g/mol
LogP6.30
Rot. Bonds6

About azetidin-1-yl-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]pyrimidin-5-yl]methanone

azetidin-1-yl-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]pyrimidin-5-yl]methanone (PubChem CID 122520620) has the molecular formula C28H23F4N7O2 and a molecular weight of 565.53 g/mol. Its IUPAC name is azetidin-1-yl-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]pyrimidin-5-yl]methanone.

Molecular Properties

Compound Nameazetidin-1-yl-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]pyrimidin-5-yl]methanone
PubChem CID122520620
Molecular FormulaC28H23F4N7O2
Molecular Weight565.53 g/mol
Exact Mass565.18
IUPAC Nameazetidin-1-yl-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]pyrimidin-5-yl]methanone
SMILESCc1cn(-c2cc(Nc3ncnc(Oc4ccc5[nH]c(C)cc5c4F)c3C(=O)N3CCC3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C28H23F4N7O2/c1-15-8-20-21(36-15)4-5-22(24(20)29)41-26-23(27(40)38-6-3-7-38)25(33-13-34-26)37-18-9-17(28(30,31)32)10-19(11-18)39-12-16(2)35-14-39/h4-5,8-14,36H,3,6-7H2,1-2H3,(H,33,34,37)
InChIKeyWMJXNURQKRRIDL-UHFFFAOYSA-N
XLogP6.30
TPSA100.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.53
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of azetidin-1-yl-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]pyrimidin-5-yl]methanone?
The IUPAC name of azetidin-1-yl-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]pyrimidin-5-yl]methanone (CID 122520620) is azetidin-1-yl-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]pyrimidin-5-yl]methanone.
What is the SMILES notation for azetidin-1-yl-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]pyrimidin-5-yl]methanone?
The canonical SMILES for azetidin-1-yl-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]pyrimidin-5-yl]methanone is Cc1cn(-c2cc(Nc3ncnc(Oc4ccc5[nH]c(C)cc5c4F)c3C(=O)N3CCC3)cc(C(F)(F)F)c2)cn1.
What is the InChIKey of azetidin-1-yl-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]pyrimidin-5-yl]methanone?
The InChIKey is WMJXNURQKRRIDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F4N7O2/c1-15-8-20-21(36-15)4-5-22(24(20)29)41-26-23(27(40)38-6-3-7-38)25(33-13-34-26)37-18-9-17(28(30,31)32)10-19(11-18)39-12-16(2)35-14-39/h4-5,8-14,36H,3,6-7H2,1-2H3,(H,33,34,37).
What are the key properties of azetidin-1-yl-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]pyrimidin-5-yl]methanone?
azetidin-1-yl-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]pyrimidin-5-yl]methanone has a molecular weight of 565.53 g/mol, XLogP of 6.30, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for azetidin-1-yl-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]pyrimidin-5-yl]methanone is sourced from PubChem (CID 122520620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).