3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-6-[(3R,4R)-4-(2,3-difluorophenoxy)oxan-3-yl]-7H-pyrrolo[3,4-b]pyridin-5-one

C21H16F4N4O4 — CID 138598435

IUPAC3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-6-[(3R,4R)-4-(2,3-difluorophenoxy)oxan-3-yl]-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESO=C1c2cc(-c3nnc(C(F)F)o3)cnc2CN1[C@@H]1COCC[C@H]1Oc1cccc(F)c1F
InChIInChI=1S/C21H16F4N4O4/c22-12-2-1-3-16(17(12)23)32-15-4-5-31-9-14(15)29-8-13-11(21(29)30)6-10(7-26-13)19-27-28-20(33-19)18(24)25/h1-3,6-7,14-15,18H,4-5,8-9H2/t14-,15-/m1/s1
InChIKeyAJFBGRUDVNNNJW-HUUCEWRRSA-N
MW464.38 g/mol
LogP3.54
Rot. Bonds5

About 3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-6-[(3R,4R)-4-(2,3-difluorophenoxy)oxan-3-yl]-7H-pyrrolo[3,4-b]pyridin-5-one

3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-6-[(3R,4R)-4-(2,3-difluorophenoxy)oxan-3-yl]-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 138598435) has the molecular formula C21H16F4N4O4 and a molecular weight of 464.38 g/mol. Its IUPAC name is 3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-6-[(3R,4R)-4-(2,3-difluorophenoxy)oxan-3-yl]-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-6-[(3R,4R)-4-(2,3-difluorophenoxy)oxan-3-yl]-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID138598435
Molecular FormulaC21H16F4N4O4
Molecular Weight464.38 g/mol
Exact Mass464.11
IUPAC Name3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-6-[(3R,4R)-4-(2,3-difluorophenoxy)oxan-3-yl]-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESO=C1c2cc(-c3nnc(C(F)F)o3)cnc2CN1[C@@H]1COCC[C@H]1Oc1cccc(F)c1F
InChIInChI=1S/C21H16F4N4O4/c22-12-2-1-3-16(17(12)23)32-15-4-5-31-9-14(15)29-8-13-11(21(29)30)6-10(7-26-13)19-27-28-20(33-19)18(24)25/h1-3,6-7,14-15,18H,4-5,8-9H2/t14-,15-/m1/s1
InChIKeyAJFBGRUDVNNNJW-HUUCEWRRSA-N
XLogP3.54
TPSA90.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.38
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-6-[(3R,4R)-4-(2,3-difluorophenoxy)oxan-3-yl]-7H-pyrrolo[3,4-b]pyridin-5-one with MolForge

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Related Compounds

3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-6-[(3R,4R)-4-(3-fluorophenoxy)oxan-3-yl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 138625836
2-[(1R,2R)-2-[3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclohexyl]isoindole-1,3-dione
CID 138625958
6-[(1R,2R)-2-aminocyclohexyl]-3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 138598228
(2,2-difluoroethanimidoyl) 6-[(4R)-4-(2-fluorophenoxy)oxan-3-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-3-carboximidate
CID 137472684
4-[3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-3-(4-fluorophenyl)piperidine-1-carboxylic acid
CID 138598373
N-[(1R,2R)-2-[3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclohexyl]-1-(4-fluorophenyl)cyclopropane-1-carboxamide
CID 138598029
3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-6-[(4-fluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 138597649
N-[(1R,2R)-2-[3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclohexyl]-2,2,3,3,3-pentafluoropropanamide
CID 137472644
3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-6-[2-(4-fluorophenyl)piperidin-1-yl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 138625992
N-[(1S)-6-[3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2,2-difluorocyclohexyl]-3,3,3-trifluoro-2,2-dimethylpropanamide
CID 138625993
2-chloro-N-[(3R)-4-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]oxan-3-yl]benzamide
CID 162611436
3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-6-[(4-fluorophenyl)methyl-methylamino]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 162511036

Frequently Asked Questions

What is the IUPAC name of 3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-6-[(3R,4R)-4-(2,3-difluorophenoxy)oxan-3-yl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-6-[(3R,4R)-4-(2,3-difluorophenoxy)oxan-3-yl]-7H-pyrrolo[3,4-b]pyridin-5-one (CID 138598435) is 3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-6-[(3R,4R)-4-(2,3-difluorophenoxy)oxan-3-yl]-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-6-[(3R,4R)-4-(2,3-difluorophenoxy)oxan-3-yl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-6-[(3R,4R)-4-(2,3-difluorophenoxy)oxan-3-yl]-7H-pyrrolo[3,4-b]pyridin-5-one is O=C1c2cc(-c3nnc(C(F)F)o3)cnc2CN1[C@@H]1COCC[C@H]1Oc1cccc(F)c1F.
What is the InChIKey of 3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-6-[(3R,4R)-4-(2,3-difluorophenoxy)oxan-3-yl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is AJFBGRUDVNNNJW-HUUCEWRRSA-N. The full InChI is InChI=1S/C21H16F4N4O4/c22-12-2-1-3-16(17(12)23)32-15-4-5-31-9-14(15)29-8-13-11(21(29)30)6-10(7-26-13)19-27-28-20(33-19)18(24)25/h1-3,6-7,14-15,18H,4-5,8-9H2/t14-,15-/m1/s1.
What are the key properties of 3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-6-[(3R,4R)-4-(2,3-difluorophenoxy)oxan-3-yl]-7H-pyrrolo[3,4-b]pyridin-5-one?
3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-6-[(3R,4R)-4-(2,3-difluorophenoxy)oxan-3-yl]-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 464.38 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-6-[(3R,4R)-4-(2,3-difluorophenoxy)oxan-3-yl]-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 138598435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).