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

C16H17F2N5O2 — CID 138598228

IUPAC6-[(1R,2R)-2-aminocyclohexyl]-3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESN[C@@H]1CCCC[C@H]1N1Cc2ncc(-c3nnc(C(F)F)o3)cc2C1=O
InChIInChI=1S/C16H17F2N5O2/c17-13(18)15-22-21-14(25-15)8-5-9-11(20-6-8)7-23(16(9)24)12-4-2-1-3-10(12)19/h5-6,10,12-13H,1-4,7,19H2/t10-,12-/m1/s1
InChIKeyHHBGWKRMJZHZIY-ZYHUDNBSSA-N
MW349.34 g/mol
LogP2.29
Rot. Bonds3

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

6-[(1R,2R)-2-aminocyclohexyl]-3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 138598228) has the molecular formula C16H17F2N5O2 and a molecular weight of 349.34 g/mol. Its IUPAC name is 6-[(1R,2R)-2-aminocyclohexyl]-3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name6-[(1R,2R)-2-aminocyclohexyl]-3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID138598228
Molecular FormulaC16H17F2N5O2
Molecular Weight349.34 g/mol
Exact Mass349.14
IUPAC Name6-[(1R,2R)-2-aminocyclohexyl]-3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESN[C@@H]1CCCC[C@H]1N1Cc2ncc(-c3nnc(C(F)F)o3)cc2C1=O
InChIInChI=1S/C16H17F2N5O2/c17-13(18)15-22-21-14(25-15)8-5-9-11(20-6-8)7-23(16(9)24)12-4-2-1-3-10(12)19/h5-6,10,12-13H,1-4,7,19H2/t10-,12-/m1/s1
InChIKeyHHBGWKRMJZHZIY-ZYHUDNBSSA-N
XLogP2.29
TPSA98.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.34
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
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
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
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
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
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
N-[(1R,2R)-2-[3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-5,5-difluorocyclohexyl]-2,2,3,3-tetrafluoropropanamide
CID 138598199
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
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
3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-6-[(4-fluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 138597649
6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[(1R,2R)-2-(2-oxopiperidin-1-yl)cyclohexyl]-3H-isoindol-1-one
CID 137472615
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 6-[(1R,2R)-2-aminocyclohexyl]-3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 6-[(1R,2R)-2-aminocyclohexyl]-3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-7H-pyrrolo[3,4-b]pyridin-5-one (CID 138598228) is 6-[(1R,2R)-2-aminocyclohexyl]-3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 6-[(1R,2R)-2-aminocyclohexyl]-3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 6-[(1R,2R)-2-aminocyclohexyl]-3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-7H-pyrrolo[3,4-b]pyridin-5-one is N[C@@H]1CCCC[C@H]1N1Cc2ncc(-c3nnc(C(F)F)o3)cc2C1=O.
What is the InChIKey of 6-[(1R,2R)-2-aminocyclohexyl]-3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is HHBGWKRMJZHZIY-ZYHUDNBSSA-N. The full InChI is InChI=1S/C16H17F2N5O2/c17-13(18)15-22-21-14(25-15)8-5-9-11(20-6-8)7-23(16(9)24)12-4-2-1-3-10(12)19/h5-6,10,12-13H,1-4,7,19H2/t10-,12-/m1/s1.
What are the key properties of 6-[(1R,2R)-2-aminocyclohexyl]-3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-7H-pyrrolo[3,4-b]pyridin-5-one?
6-[(1R,2R)-2-aminocyclohexyl]-3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 349.34 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1R,2R)-2-aminocyclohexyl]-3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 138598228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).