6-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-2,3,5,7-tetrahydro-1H-pyrrolo[3,4-b]pyridin-4-one

C18H14F4N4O2 — CID 130402896

IUPAC6-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-2,3,5,7-tetrahydro-1H-pyrrolo[3,4-b]pyridin-4-one
SMILESO=C1CCNC2=C1CN(c1nc(Oc3cccc(F)c3)cc(C(F)(F)F)n1)C2
InChIInChI=1S/C18H14F4N4O2/c19-10-2-1-3-11(6-10)28-16-7-15(18(20,21)22)24-17(25-16)26-8-12-13(9-26)23-5-4-14(12)27/h1-3,6-7,23H,4-5,8-9H2
InChIKeyOWADIZSESONCCB-UHFFFAOYSA-N
MW394.33 g/mol
LogP3.06
Rot. Bonds3

About 6-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-2,3,5,7-tetrahydro-1H-pyrrolo[3,4-b]pyridin-4-one

6-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-2,3,5,7-tetrahydro-1H-pyrrolo[3,4-b]pyridin-4-one (PubChem CID 130402896) has the molecular formula C18H14F4N4O2 and a molecular weight of 394.33 g/mol. Its IUPAC name is 6-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-2,3,5,7-tetrahydro-1H-pyrrolo[3,4-b]pyridin-4-one.

Molecular Properties

Compound Name6-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-2,3,5,7-tetrahydro-1H-pyrrolo[3,4-b]pyridin-4-one
PubChem CID130402896
Molecular FormulaC18H14F4N4O2
Molecular Weight394.33 g/mol
Exact Mass394.11
IUPAC Name6-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-2,3,5,7-tetrahydro-1H-pyrrolo[3,4-b]pyridin-4-one
SMILESO=C1CCNC2=C1CN(c1nc(Oc3cccc(F)c3)cc(C(F)(F)F)n1)C2
InChIInChI=1S/C18H14F4N4O2/c19-10-2-1-3-11(6-10)28-16-7-15(18(20,21)22)24-17(25-16)26-8-12-13(9-26)23-5-4-14(12)27/h1-3,6-7,23H,4-5,8-9H2
InChIKeyOWADIZSESONCCB-UHFFFAOYSA-N
XLogP3.06
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.33
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol
CID 175935651
9-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecane;hydrochloride
CID 118960498
N-[[1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl]-2-methylpropan-2-amine
CID 118958659
3-[1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-4-hydroxypiperidin-4-yl]propanamide
CID 175935652
3-[1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-4-hydroxypiperidin-4-yl]-2,2-dimethylpropanamide
CID 175935653
N-[[1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]pyrrol-3-yl]methyl]cyclopropanamine
CID 118958758
3-[[1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-3-hydroxypyrrolidin-3-yl]methylcarbamoyl]azetidine-1-carboxylic acid
CID 118958727
4-chloro-6-(3-fluorophenoxy)-2-(trifluoromethyl)pyrimidine
CID 106766711
2-chloro-6-(3-fluorophenoxy)-4-(trifluoromethyl)pyridine
CID 102715210
6-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-1-[(3-methylcyclohexa-1,5-dien-1-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine
CID 135129019
2-(3-fluorophenoxy)-4-(trifluoromethyl)pyridine
CID 141360460
9-[4-(3-fluorophenoxy)-6-methylpyrimidin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecane
CID 118960402

Frequently Asked Questions

What is the IUPAC name of 6-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-2,3,5,7-tetrahydro-1H-pyrrolo[3,4-b]pyridin-4-one?
The IUPAC name of 6-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-2,3,5,7-tetrahydro-1H-pyrrolo[3,4-b]pyridin-4-one (CID 130402896) is 6-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-2,3,5,7-tetrahydro-1H-pyrrolo[3,4-b]pyridin-4-one.
What is the SMILES notation for 6-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-2,3,5,7-tetrahydro-1H-pyrrolo[3,4-b]pyridin-4-one?
The canonical SMILES for 6-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-2,3,5,7-tetrahydro-1H-pyrrolo[3,4-b]pyridin-4-one is O=C1CCNC2=C1CN(c1nc(Oc3cccc(F)c3)cc(C(F)(F)F)n1)C2.
What is the InChIKey of 6-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-2,3,5,7-tetrahydro-1H-pyrrolo[3,4-b]pyridin-4-one?
The InChIKey is OWADIZSESONCCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F4N4O2/c19-10-2-1-3-11(6-10)28-16-7-15(18(20,21)22)24-17(25-16)26-8-12-13(9-26)23-5-4-14(12)27/h1-3,6-7,23H,4-5,8-9H2.
What are the key properties of 6-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-2,3,5,7-tetrahydro-1H-pyrrolo[3,4-b]pyridin-4-one?
6-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-2,3,5,7-tetrahydro-1H-pyrrolo[3,4-b]pyridin-4-one has a molecular weight of 394.33 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-2,3,5,7-tetrahydro-1H-pyrrolo[3,4-b]pyridin-4-one is sourced from PubChem (CID 130402896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).