6-[4-(difluoromethyl)thiophene-2-carbonyl]-3,4,4a,5,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-2-one

C13H14F2N2O2S — CID 166296261

IUPAC6-[4-(difluoromethyl)thiophene-2-carbonyl]-3,4,4a,5,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-2-one
SMILESO=C1CCC2CN(C(=O)c3cc(C(F)F)cs3)CC2N1
InChIInChI=1S/C13H14F2N2O2S/c14-12(15)8-3-10(20-6-8)13(19)17-4-7-1-2-11(18)16-9(7)5-17/h3,6-7,9,12H,1-2,4-5H2,(H,16,18)
InChIKeyVALQEDBYIDOXSQ-UHFFFAOYSA-N
MW300.33 g/mol
LogP2.04
Rot. Bonds2

About 6-[4-(difluoromethyl)thiophene-2-carbonyl]-3,4,4a,5,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-2-one

6-[4-(difluoromethyl)thiophene-2-carbonyl]-3,4,4a,5,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-2-one (PubChem CID 166296261) has the molecular formula C13H14F2N2O2S and a molecular weight of 300.33 g/mol. Its IUPAC name is 6-[4-(difluoromethyl)thiophene-2-carbonyl]-3,4,4a,5,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-2-one.

Molecular Properties

Compound Name6-[4-(difluoromethyl)thiophene-2-carbonyl]-3,4,4a,5,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-2-one
PubChem CID166296261
Molecular FormulaC13H14F2N2O2S
Molecular Weight300.33 g/mol
Exact Mass300.07
IUPAC Name6-[4-(difluoromethyl)thiophene-2-carbonyl]-3,4,4a,5,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-2-one
SMILESO=C1CCC2CN(C(=O)c3cc(C(F)F)cs3)CC2N1
InChIInChI=1S/C13H14F2N2O2S/c14-12(15)8-3-10(20-6-8)13(19)17-4-7-1-2-11(18)16-9(7)5-17/h3,6-7,9,12H,1-2,4-5H2,(H,16,18)
InChIKeyVALQEDBYIDOXSQ-UHFFFAOYSA-N
XLogP2.04
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.33
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 155872621
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(3aS,6aS)-5-(1-methyl-3-phenylthieno[3,2-d]pyrazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one
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6-(5-oxopyrrolidine-3-carbonyl)-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one
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Frequently Asked Questions

What is the IUPAC name of 6-[4-(difluoromethyl)thiophene-2-carbonyl]-3,4,4a,5,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-2-one?
The IUPAC name of 6-[4-(difluoromethyl)thiophene-2-carbonyl]-3,4,4a,5,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-2-one (CID 166296261) is 6-[4-(difluoromethyl)thiophene-2-carbonyl]-3,4,4a,5,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-2-one.
What is the SMILES notation for 6-[4-(difluoromethyl)thiophene-2-carbonyl]-3,4,4a,5,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-2-one?
The canonical SMILES for 6-[4-(difluoromethyl)thiophene-2-carbonyl]-3,4,4a,5,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-2-one is O=C1CCC2CN(C(=O)c3cc(C(F)F)cs3)CC2N1.
What is the InChIKey of 6-[4-(difluoromethyl)thiophene-2-carbonyl]-3,4,4a,5,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-2-one?
The InChIKey is VALQEDBYIDOXSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N2O2S/c14-12(15)8-3-10(20-6-8)13(19)17-4-7-1-2-11(18)16-9(7)5-17/h3,6-7,9,12H,1-2,4-5H2,(H,16,18).
What are the key properties of 6-[4-(difluoromethyl)thiophene-2-carbonyl]-3,4,4a,5,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-2-one?
6-[4-(difluoromethyl)thiophene-2-carbonyl]-3,4,4a,5,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-2-one has a molecular weight of 300.33 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(difluoromethyl)thiophene-2-carbonyl]-3,4,4a,5,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-2-one is sourced from PubChem (CID 166296261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).