6-[4-[3-(trifluoromethyl)phenoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1H-pyrimidin-2-one;hydrochloride

C18H12ClF3N4O2 — CID 166135788

IUPAC6-[4-[3-(trifluoromethyl)phenoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1H-pyrimidin-2-one;hydrochloride
SMILESCl.O=c1nccc(-c2c[nH]c3nccc(Oc4cccc(C(F)(F)F)c4)c23)[nH]1
InChIInChI=1S/C18H11F3N4O2.ClH/c19-18(20,21)10-2-1-3-11(8-10)27-14-5-7-22-16-15(14)12(9-24-16)13-4-6-23-17(26)25-13;/h1-9H,(H,22,24)(H,23,25,26);1H
InChIKeyCPRIJDKDSXUNCA-UHFFFAOYSA-N
MW408.77 g/mol
LogP4.55
Rot. Bonds3

About 6-[4-[3-(trifluoromethyl)phenoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1H-pyrimidin-2-one;hydrochloride

6-[4-[3-(trifluoromethyl)phenoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1H-pyrimidin-2-one;hydrochloride (PubChem CID 166135788) has the molecular formula C18H12ClF3N4O2 and a molecular weight of 408.77 g/mol. Its IUPAC name is 6-[4-[3-(trifluoromethyl)phenoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1H-pyrimidin-2-one;hydrochloride.

Molecular Properties

Compound Name6-[4-[3-(trifluoromethyl)phenoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1H-pyrimidin-2-one;hydrochloride
PubChem CID166135788
Molecular FormulaC18H12ClF3N4O2
Molecular Weight408.77 g/mol
Exact Mass408.06
IUPAC Name6-[4-[3-(trifluoromethyl)phenoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1H-pyrimidin-2-one;hydrochloride
SMILESCl.O=c1nccc(-c2c[nH]c3nccc(Oc4cccc(C(F)(F)F)c4)c23)[nH]1
InChIInChI=1S/C18H11F3N4O2.ClH/c19-18(20,21)10-2-1-3-11(8-10)27-14-5-7-22-16-15(14)12(9-24-16)13-4-6-23-17(26)25-13;/h1-9H,(H,22,24)(H,23,25,26);1H
InChIKeyCPRIJDKDSXUNCA-UHFFFAOYSA-N
XLogP4.55
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.77
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-[4-[3-(trifluoromethyl)phenoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1H-pyrimidin-2-one
CID 166135780
5-methyl-4-[3-(trifluoromethyl)phenoxy]pyridin-2-amine
CID 155344405
4-methyl-5-[3-(trifluoromethyl)phenoxy]quinoline
CID 151866789
4,6-bis[3-(trifluoromethyl)phenoxy]-1H-pyrimidin-2-one
CID 4035854
1-[4-[[3-(1,1-difluoroethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,5-difluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea;molecular hydrogen;hydrofluoride
CID 142494659
N-[4-[(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)oxy]phenyl]-3-(trifluoromethyl)benzamide
CID 42625165
3-[4-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-propan-2-ylphenyl]-1-[3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione
CID 165167362
5-methoxy-4-[3-(trifluoromethyl)phenoxy]-1H-pyrimidin-6-one
CID 103241247
[4-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]methanol
CID 81237603
4,6-bis[3-(trifluoromethyl)phenoxy]pyrimidine
CID 11516885
4-[4-(3,5-difluorophenoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine
CID 166135734
4-(trifluoromethyl)-2-[3-(trifluoromethyl)phenoxy]phenol
CID 54042030

Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-(trifluoromethyl)phenoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1H-pyrimidin-2-one;hydrochloride?
The IUPAC name of 6-[4-[3-(trifluoromethyl)phenoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1H-pyrimidin-2-one;hydrochloride (CID 166135788) is 6-[4-[3-(trifluoromethyl)phenoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1H-pyrimidin-2-one;hydrochloride.
What is the SMILES notation for 6-[4-[3-(trifluoromethyl)phenoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1H-pyrimidin-2-one;hydrochloride?
The canonical SMILES for 6-[4-[3-(trifluoromethyl)phenoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1H-pyrimidin-2-one;hydrochloride is Cl.O=c1nccc(-c2c[nH]c3nccc(Oc4cccc(C(F)(F)F)c4)c23)[nH]1.
What is the InChIKey of 6-[4-[3-(trifluoromethyl)phenoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1H-pyrimidin-2-one;hydrochloride?
The InChIKey is CPRIJDKDSXUNCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F3N4O2.ClH/c19-18(20,21)10-2-1-3-11(8-10)27-14-5-7-22-16-15(14)12(9-24-16)13-4-6-23-17(26)25-13;/h1-9H,(H,22,24)(H,23,25,26);1H.
What are the key properties of 6-[4-[3-(trifluoromethyl)phenoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1H-pyrimidin-2-one;hydrochloride?
6-[4-[3-(trifluoromethyl)phenoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1H-pyrimidin-2-one;hydrochloride has a molecular weight of 408.77 g/mol, XLogP of 4.55, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[3-(trifluoromethyl)phenoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1H-pyrimidin-2-one;hydrochloride is sourced from PubChem (CID 166135788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).