[1-[(2,4-difluorophenyl)methyl]-3-(2-methoxypyrimidin-5-yl)-5-(trifluoromethoxy)indol-2-yl]methanol

C22H16F5N3O3 — CID 118971053

IUPAC[1-[(2,4-difluorophenyl)methyl]-3-(2-methoxypyrimidin-5-yl)-5-(trifluoromethoxy)indol-2-yl]methanol
SMILESCOc1ncc(-c2c(CO)n(Cc3ccc(F)cc3F)c3ccc(OC(F)(F)F)cc23)cn1
InChIInChI=1S/C22H16F5N3O3/c1-32-21-28-8-13(9-29-21)20-16-7-15(33-22(25,26)27)4-5-18(16)30(19(20)11-31)10-12-2-3-14(23)6-17(12)24/h2-9,31H,10-11H2,1H3
InChIKeyHZQRMDRPLFEVHZ-UHFFFAOYSA-N
MW465.38 g/mol
LogP4.82
Rot. Bonds6

About [1-[(2,4-difluorophenyl)methyl]-3-(2-methoxypyrimidin-5-yl)-5-(trifluoromethoxy)indol-2-yl]methanol

[1-[(2,4-difluorophenyl)methyl]-3-(2-methoxypyrimidin-5-yl)-5-(trifluoromethoxy)indol-2-yl]methanol (PubChem CID 118971053) has the molecular formula C22H16F5N3O3 and a molecular weight of 465.38 g/mol. Its IUPAC name is [1-[(2,4-difluorophenyl)methyl]-3-(2-methoxypyrimidin-5-yl)-5-(trifluoromethoxy)indol-2-yl]methanol.

Molecular Properties

Compound Name[1-[(2,4-difluorophenyl)methyl]-3-(2-methoxypyrimidin-5-yl)-5-(trifluoromethoxy)indol-2-yl]methanol
PubChem CID118971053
Molecular FormulaC22H16F5N3O3
Molecular Weight465.38 g/mol
Exact Mass465.11
IUPAC Name[1-[(2,4-difluorophenyl)methyl]-3-(2-methoxypyrimidin-5-yl)-5-(trifluoromethoxy)indol-2-yl]methanol
SMILESCOc1ncc(-c2c(CO)n(Cc3ccc(F)cc3F)c3ccc(OC(F)(F)F)cc23)cn1
InChIInChI=1S/C22H16F5N3O3/c1-32-21-28-8-13(9-29-21)20-16-7-15(33-22(25,26)27)4-5-18(16)30(19(20)11-31)10-12-2-3-14(23)6-17(12)24/h2-9,31H,10-11H2,1H3
InChIKeyHZQRMDRPLFEVHZ-UHFFFAOYSA-N
XLogP4.82
TPSA69.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.38
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(1E)-{[2-(dimethylamino)ethoxy]imino}methyl]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine
CID 23646060
3-{[(E)-({4-amino-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-5-yl}methylidene)amino]oxy}propan-1-ol
CID 23646068
3-[4-Amino-7-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenol
CID 44565861
N',N'-diethyl-N-(8-methoxy-4,5-dimethylpyrido[4,3-b]indol-1-yl)propane-1,3-diamine
CID 183282
N'-(8-Methoxy-4,5-dimethyl-5H-pyrido(4,3-b) indol-1-yl)-N,N-dimethylpropanediamine
CID 183287
3-{4-Amino-7-[1-hydroxymethyl-2-(4-methoxy-phenyl)-ethyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl}-phenol
CID 10430484
2-(4-(4-amino-5-(3-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)benzylamino)ethanol
CID 44384964
(3-(4-amino-5-(3-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)phenyl)methanol
CID 44385116
2-(2-Fluoro-5-methoxy-phenyl)-5-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-c]pyridine
CID 44427186
2-[2-[4-[4-Amino-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenoxy]ethylamino]ethanol
CID 44565878
N-[4-fluoro-3-(trifluoromethyl)phenyl]-5-[6-(methylaminomethyl)pyrimidin-4-yl]oxyindole-1-carboxamide
CID 46224242
5-(6-Hydroxymethyl-pyrimidin-4-yloxy)-indole-1-carboxylic acid (3-trifluoromethyl-phenyl)-amide
CID 59394183

Frequently Asked Questions

What is the IUPAC name of [1-[(2,4-difluorophenyl)methyl]-3-(2-methoxypyrimidin-5-yl)-5-(trifluoromethoxy)indol-2-yl]methanol?
The IUPAC name of [1-[(2,4-difluorophenyl)methyl]-3-(2-methoxypyrimidin-5-yl)-5-(trifluoromethoxy)indol-2-yl]methanol (CID 118971053) is [1-[(2,4-difluorophenyl)methyl]-3-(2-methoxypyrimidin-5-yl)-5-(trifluoromethoxy)indol-2-yl]methanol.
What is the SMILES notation for [1-[(2,4-difluorophenyl)methyl]-3-(2-methoxypyrimidin-5-yl)-5-(trifluoromethoxy)indol-2-yl]methanol?
The canonical SMILES for [1-[(2,4-difluorophenyl)methyl]-3-(2-methoxypyrimidin-5-yl)-5-(trifluoromethoxy)indol-2-yl]methanol is COc1ncc(-c2c(CO)n(Cc3ccc(F)cc3F)c3ccc(OC(F)(F)F)cc23)cn1.
What is the InChIKey of [1-[(2,4-difluorophenyl)methyl]-3-(2-methoxypyrimidin-5-yl)-5-(trifluoromethoxy)indol-2-yl]methanol?
The InChIKey is HZQRMDRPLFEVHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F5N3O3/c1-32-21-28-8-13(9-29-21)20-16-7-15(33-22(25,26)27)4-5-18(16)30(19(20)11-31)10-12-2-3-14(23)6-17(12)24/h2-9,31H,10-11H2,1H3.
What are the key properties of [1-[(2,4-difluorophenyl)methyl]-3-(2-methoxypyrimidin-5-yl)-5-(trifluoromethoxy)indol-2-yl]methanol?
[1-[(2,4-difluorophenyl)methyl]-3-(2-methoxypyrimidin-5-yl)-5-(trifluoromethoxy)indol-2-yl]methanol has a molecular weight of 465.38 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2,4-difluorophenyl)methyl]-3-(2-methoxypyrimidin-5-yl)-5-(trifluoromethoxy)indol-2-yl]methanol is sourced from PubChem (CID 118971053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).