4-(2,2-difluorobutoxy)-2-(thiophen-2-ylmethyl)-1H-pyrrolo[3,4-c]pyridin-3-one

C16H16F2N2O2S — CID 126686716

IUPAC4-(2,2-difluorobutoxy)-2-(thiophen-2-ylmethyl)-1H-pyrrolo[3,4-c]pyridin-3-one
SMILESCCC(F)(F)COc1nccc2c1C(=O)N(Cc1cccs1)C2
InChIInChI=1S/C16H16F2N2O2S/c1-2-16(17,18)10-22-14-13-11(5-6-19-14)8-20(15(13)21)9-12-4-3-7-23-12/h3-7H,2,8-10H2,1H3
InChIKeyZTPMNOFIABRALH-UHFFFAOYSA-N
MW338.38 g/mol
LogP3.72
Rot. Bonds6

About 4-(2,2-difluorobutoxy)-2-(thiophen-2-ylmethyl)-1H-pyrrolo[3,4-c]pyridin-3-one

4-(2,2-difluorobutoxy)-2-(thiophen-2-ylmethyl)-1H-pyrrolo[3,4-c]pyridin-3-one (PubChem CID 126686716) has the molecular formula C16H16F2N2O2S and a molecular weight of 338.38 g/mol. Its IUPAC name is 4-(2,2-difluorobutoxy)-2-(thiophen-2-ylmethyl)-1H-pyrrolo[3,4-c]pyridin-3-one.

Molecular Properties

Compound Name4-(2,2-difluorobutoxy)-2-(thiophen-2-ylmethyl)-1H-pyrrolo[3,4-c]pyridin-3-one
PubChem CID126686716
Molecular FormulaC16H16F2N2O2S
Molecular Weight338.38 g/mol
Exact Mass338.09
IUPAC Name4-(2,2-difluorobutoxy)-2-(thiophen-2-ylmethyl)-1H-pyrrolo[3,4-c]pyridin-3-one
SMILESCCC(F)(F)COc1nccc2c1C(=O)N(Cc1cccs1)C2
InChIInChI=1S/C16H16F2N2O2S/c1-2-16(17,18)10-22-14-13-11(5-6-19-14)8-20(15(13)21)9-12-4-3-7-23-12/h3-7H,2,8-10H2,1H3
InChIKeyZTPMNOFIABRALH-UHFFFAOYSA-N
XLogP3.72
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.38
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluorobutoxy)-2-(thiophen-2-ylmethyl)-1H-pyrrolo[3,4-c]pyridin-3-one?
The IUPAC name of 4-(2,2-difluorobutoxy)-2-(thiophen-2-ylmethyl)-1H-pyrrolo[3,4-c]pyridin-3-one (CID 126686716) is 4-(2,2-difluorobutoxy)-2-(thiophen-2-ylmethyl)-1H-pyrrolo[3,4-c]pyridin-3-one.
What is the SMILES notation for 4-(2,2-difluorobutoxy)-2-(thiophen-2-ylmethyl)-1H-pyrrolo[3,4-c]pyridin-3-one?
The canonical SMILES for 4-(2,2-difluorobutoxy)-2-(thiophen-2-ylmethyl)-1H-pyrrolo[3,4-c]pyridin-3-one is CCC(F)(F)COc1nccc2c1C(=O)N(Cc1cccs1)C2.
What is the InChIKey of 4-(2,2-difluorobutoxy)-2-(thiophen-2-ylmethyl)-1H-pyrrolo[3,4-c]pyridin-3-one?
The InChIKey is ZTPMNOFIABRALH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2N2O2S/c1-2-16(17,18)10-22-14-13-11(5-6-19-14)8-20(15(13)21)9-12-4-3-7-23-12/h3-7H,2,8-10H2,1H3.
What are the key properties of 4-(2,2-difluorobutoxy)-2-(thiophen-2-ylmethyl)-1H-pyrrolo[3,4-c]pyridin-3-one?
4-(2,2-difluorobutoxy)-2-(thiophen-2-ylmethyl)-1H-pyrrolo[3,4-c]pyridin-3-one has a molecular weight of 338.38 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluorobutoxy)-2-(thiophen-2-ylmethyl)-1H-pyrrolo[3,4-c]pyridin-3-one is sourced from PubChem (CID 126686716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).