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

C14H12F2N2O2S — CID 126686760

IUPAC4-(2,2-difluoroethoxy)-2-(thiophen-2-ylmethyl)-1H-pyrrolo[3,4-c]pyridin-3-one
SMILESO=C1c2c(ccnc2OCC(F)F)CN1Cc1cccs1
InChIInChI=1S/C14H12F2N2O2S/c15-11(16)8-20-13-12-9(3-4-17-13)6-18(14(12)19)7-10-2-1-5-21-10/h1-5,11H,6-8H2
InChIKeyXBVBWOMLSNKGIT-UHFFFAOYSA-N
MW310.32 g/mol
LogP2.94
Rot. Bonds5

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

4-(2,2-difluoroethoxy)-2-(thiophen-2-ylmethyl)-1H-pyrrolo[3,4-c]pyridin-3-one (PubChem CID 126686760) has the molecular formula C14H12F2N2O2S and a molecular weight of 310.32 g/mol. Its IUPAC name is 4-(2,2-difluoroethoxy)-2-(thiophen-2-ylmethyl)-1H-pyrrolo[3,4-c]pyridin-3-one.

Molecular Properties

Compound Name4-(2,2-difluoroethoxy)-2-(thiophen-2-ylmethyl)-1H-pyrrolo[3,4-c]pyridin-3-one
PubChem CID126686760
Molecular FormulaC14H12F2N2O2S
Molecular Weight310.32 g/mol
Exact Mass310.06
IUPAC Name4-(2,2-difluoroethoxy)-2-(thiophen-2-ylmethyl)-1H-pyrrolo[3,4-c]pyridin-3-one
SMILESO=C1c2c(ccnc2OCC(F)F)CN1Cc1cccs1
InChIInChI=1S/C14H12F2N2O2S/c15-11(16)8-20-13-12-9(3-4-17-13)6-18(14(12)19)7-10-2-1-5-21-10/h1-5,11H,6-8H2
InChIKeyXBVBWOMLSNKGIT-UHFFFAOYSA-N
XLogP2.94
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.32
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluoroethoxy)-2-(thiophen-2-ylmethyl)-1H-pyrrolo[3,4-c]pyridin-3-one?
The IUPAC name of 4-(2,2-difluoroethoxy)-2-(thiophen-2-ylmethyl)-1H-pyrrolo[3,4-c]pyridin-3-one (CID 126686760) is 4-(2,2-difluoroethoxy)-2-(thiophen-2-ylmethyl)-1H-pyrrolo[3,4-c]pyridin-3-one.
What is the SMILES notation for 4-(2,2-difluoroethoxy)-2-(thiophen-2-ylmethyl)-1H-pyrrolo[3,4-c]pyridin-3-one?
The canonical SMILES for 4-(2,2-difluoroethoxy)-2-(thiophen-2-ylmethyl)-1H-pyrrolo[3,4-c]pyridin-3-one is O=C1c2c(ccnc2OCC(F)F)CN1Cc1cccs1.
What is the InChIKey of 4-(2,2-difluoroethoxy)-2-(thiophen-2-ylmethyl)-1H-pyrrolo[3,4-c]pyridin-3-one?
The InChIKey is XBVBWOMLSNKGIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2N2O2S/c15-11(16)8-20-13-12-9(3-4-17-13)6-18(14(12)19)7-10-2-1-5-21-10/h1-5,11H,6-8H2.
What are the key properties of 4-(2,2-difluoroethoxy)-2-(thiophen-2-ylmethyl)-1H-pyrrolo[3,4-c]pyridin-3-one?
4-(2,2-difluoroethoxy)-2-(thiophen-2-ylmethyl)-1H-pyrrolo[3,4-c]pyridin-3-one has a molecular weight of 310.32 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluoroethoxy)-2-(thiophen-2-ylmethyl)-1H-pyrrolo[3,4-c]pyridin-3-one is sourced from PubChem (CID 126686760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).