2-[(5-bromothiophen-2-yl)methyl]-4-(2,2-difluoroethoxy)-1H-pyrrolo[3,4-c]pyridin-3-one

C14H11BrF2N2O2S — CID 126686643

IUPAC2-[(5-bromothiophen-2-yl)methyl]-4-(2,2-difluoroethoxy)-1H-pyrrolo[3,4-c]pyridin-3-one
SMILESO=C1c2c(ccnc2OCC(F)F)CN1Cc1ccc(Br)s1
InChIInChI=1S/C14H11BrF2N2O2S/c15-10-2-1-9(22-10)6-19-5-8-3-4-18-13(12(8)14(19)20)21-7-11(16)17/h1-4,11H,5-7H2
InChIKeyBUZIRDXNSNRDGY-UHFFFAOYSA-N
MW389.22 g/mol
LogP3.71
Rot. Bonds5

About 2-[(5-bromothiophen-2-yl)methyl]-4-(2,2-difluoroethoxy)-1H-pyrrolo[3,4-c]pyridin-3-one

2-[(5-bromothiophen-2-yl)methyl]-4-(2,2-difluoroethoxy)-1H-pyrrolo[3,4-c]pyridin-3-one (PubChem CID 126686643) has the molecular formula C14H11BrF2N2O2S and a molecular weight of 389.22 g/mol. Its IUPAC name is 2-[(5-bromothiophen-2-yl)methyl]-4-(2,2-difluoroethoxy)-1H-pyrrolo[3,4-c]pyridin-3-one.

Molecular Properties

Compound Name2-[(5-bromothiophen-2-yl)methyl]-4-(2,2-difluoroethoxy)-1H-pyrrolo[3,4-c]pyridin-3-one
PubChem CID126686643
Molecular FormulaC14H11BrF2N2O2S
Molecular Weight389.22 g/mol
Exact Mass387.97
IUPAC Name2-[(5-bromothiophen-2-yl)methyl]-4-(2,2-difluoroethoxy)-1H-pyrrolo[3,4-c]pyridin-3-one
SMILESO=C1c2c(ccnc2OCC(F)F)CN1Cc1ccc(Br)s1
InChIInChI=1S/C14H11BrF2N2O2S/c15-10-2-1-9(22-10)6-19-5-8-3-4-18-13(12(8)14(19)20)21-7-11(16)17/h1-4,11H,5-7H2
InChIKeyBUZIRDXNSNRDGY-UHFFFAOYSA-N
XLogP3.71
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.22
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[(5-bromothiophen-2-yl)methyl]-4-(2,2-difluoroethoxy)-1H-pyrrolo[3,4-c]pyridin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromothiophen-2-yl)methyl]-4-(2,2-difluoroethoxy)-1H-pyrrolo[3,4-c]pyridin-3-one?
The IUPAC name of 2-[(5-bromothiophen-2-yl)methyl]-4-(2,2-difluoroethoxy)-1H-pyrrolo[3,4-c]pyridin-3-one (CID 126686643) is 2-[(5-bromothiophen-2-yl)methyl]-4-(2,2-difluoroethoxy)-1H-pyrrolo[3,4-c]pyridin-3-one.
What is the SMILES notation for 2-[(5-bromothiophen-2-yl)methyl]-4-(2,2-difluoroethoxy)-1H-pyrrolo[3,4-c]pyridin-3-one?
The canonical SMILES for 2-[(5-bromothiophen-2-yl)methyl]-4-(2,2-difluoroethoxy)-1H-pyrrolo[3,4-c]pyridin-3-one is O=C1c2c(ccnc2OCC(F)F)CN1Cc1ccc(Br)s1.
What is the InChIKey of 2-[(5-bromothiophen-2-yl)methyl]-4-(2,2-difluoroethoxy)-1H-pyrrolo[3,4-c]pyridin-3-one?
The InChIKey is BUZIRDXNSNRDGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrF2N2O2S/c15-10-2-1-9(22-10)6-19-5-8-3-4-18-13(12(8)14(19)20)21-7-11(16)17/h1-4,11H,5-7H2.
What are the key properties of 2-[(5-bromothiophen-2-yl)methyl]-4-(2,2-difluoroethoxy)-1H-pyrrolo[3,4-c]pyridin-3-one?
2-[(5-bromothiophen-2-yl)methyl]-4-(2,2-difluoroethoxy)-1H-pyrrolo[3,4-c]pyridin-3-one has a molecular weight of 389.22 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromothiophen-2-yl)methyl]-4-(2,2-difluoroethoxy)-1H-pyrrolo[3,4-c]pyridin-3-one is sourced from PubChem (CID 126686643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).