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

C21H17F3N4O4 — CID 138625836

IUPAC3-[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
SMILESO=C1c2cc(-c3nnc(C(F)F)o3)cnc2CN1[C@@H]1COCC[C@H]1Oc1cccc(F)c1
InChIInChI=1S/C21H17F3N4O4/c22-12-2-1-3-13(7-12)31-17-4-5-30-10-16(17)28-9-15-14(21(28)29)6-11(8-25-15)19-26-27-20(32-19)18(23)24/h1-3,6-8,16-18H,4-5,9-10H2/t16-,17-/m1/s1
InChIKeyNFRIQOXDNDWYCU-IAGOWNOFSA-N
MW446.39 g/mol
LogP3.40
Rot. Bonds5

About 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

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 (PubChem CID 138625836) has the molecular formula C21H17F3N4O4 and a molecular weight of 446.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID138625836
Molecular FormulaC21H17F3N4O4
Molecular Weight446.39 g/mol
Exact Mass446.12
IUPAC Name3-[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
SMILESO=C1c2cc(-c3nnc(C(F)F)o3)cnc2CN1[C@@H]1COCC[C@H]1Oc1cccc(F)c1
InChIInChI=1S/C21H17F3N4O4/c22-12-2-1-3-13(7-12)31-17-4-5-30-10-16(17)28-9-15-14(21(28)29)6-11(8-25-15)19-26-27-20(32-19)18(23)24/h1-3,6-8,16-18H,4-5,9-10H2/t16-,17-/m1/s1
InChIKeyNFRIQOXDNDWYCU-IAGOWNOFSA-N
XLogP3.40
TPSA90.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.39
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1c2cc(-c3nnc(C(F)F)o3)cnc2CN1[C@@H]1COCC[C@H]1Oc1cccc(F)c1.
What is the InChIKey of 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?
The InChIKey is NFRIQOXDNDWYCU-IAGOWNOFSA-N. The full InChI is InChI=1S/C21H17F3N4O4/c22-12-2-1-3-13(7-12)31-17-4-5-30-10-16(17)28-9-15-14(21(28)29)6-11(8-25-15)19-26-27-20(32-19)18(23)24/h1-3,6-8,16-18H,4-5,9-10H2/t16-,17-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 446.39 g/mol, XLogP of 3.40, 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-(3-fluorophenoxy)oxan-3-yl]-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 138625836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).