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

C17H17F2N5O4 — CID 137463332

IUPAC[(1R,2R)-2-[3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclohexyl] carbamate
SMILESNC(=O)O[C@@H]1CCCC[C@H]1N1Cc2ncc(-c3nnc(C(F)F)o3)cc2C1=O
InChIInChI=1S/C17H17F2N5O4/c18-13(19)15-23-22-14(28-15)8-5-9-10(21-6-8)7-24(16(9)25)11-3-1-2-4-12(11)27-17(20)26/h5-6,11-13H,1-4,7H2,(H2,20,26)/t11-,12-/m1/s1
InChIKeyDAHNOGHVLSTJKL-VXGBXAGGSA-N
MW393.35 g/mol
LogP2.43
Rot. Bonds4

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

[(1R,2R)-2-[3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclohexyl] carbamate (PubChem CID 137463332) has the molecular formula C17H17F2N5O4 and a molecular weight of 393.35 g/mol. Its IUPAC name is [(1R,2R)-2-[3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclohexyl] carbamate.

Molecular Properties

Compound Name[(1R,2R)-2-[3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclohexyl] carbamate
PubChem CID137463332
Molecular FormulaC17H17F2N5O4
Molecular Weight393.35 g/mol
Exact Mass393.12
IUPAC Name[(1R,2R)-2-[3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclohexyl] carbamate
SMILESNC(=O)O[C@@H]1CCCC[C@H]1N1Cc2ncc(-c3nnc(C(F)F)o3)cc2C1=O
InChIInChI=1S/C17H17F2N5O4/c18-13(19)15-23-22-14(28-15)8-5-9-10(21-6-8)7-24(16(9)25)11-3-1-2-4-12(11)27-17(20)26/h5-6,11-13H,1-4,7H2,(H2,20,26)/t11-,12-/m1/s1
InChIKeyDAHNOGHVLSTJKL-VXGBXAGGSA-N
XLogP2.43
TPSA124.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.35
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-[3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclohexyl] carbamate?
The IUPAC name of [(1R,2R)-2-[3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclohexyl] carbamate (CID 137463332) is [(1R,2R)-2-[3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclohexyl] carbamate.
What is the SMILES notation for [(1R,2R)-2-[3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclohexyl] carbamate?
The canonical SMILES for [(1R,2R)-2-[3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclohexyl] carbamate is NC(=O)O[C@@H]1CCCC[C@H]1N1Cc2ncc(-c3nnc(C(F)F)o3)cc2C1=O.
What is the InChIKey of [(1R,2R)-2-[3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclohexyl] carbamate?
The InChIKey is DAHNOGHVLSTJKL-VXGBXAGGSA-N. The full InChI is InChI=1S/C17H17F2N5O4/c18-13(19)15-23-22-14(28-15)8-5-9-10(21-6-8)7-24(16(9)25)11-3-1-2-4-12(11)27-17(20)26/h5-6,11-13H,1-4,7H2,(H2,20,26)/t11-,12-/m1/s1.
What are the key properties of [(1R,2R)-2-[3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclohexyl] carbamate?
[(1R,2R)-2-[3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclohexyl] carbamate has a molecular weight of 393.35 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2-[3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclohexyl] carbamate is sourced from PubChem (CID 137463332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).