4-[3-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxy-2-methylpropyl)thiophen-2-yl]-6-methyl-2-(pyrrolidine-1-carbonyl)-1H-pyrrolo[2,3-c]pyridin-7-one

C29H32FN3O4S — CID 167432800

IUPAC4-[3-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxy-2-methylpropyl)thiophen-2-yl]-6-methyl-2-(pyrrolidine-1-carbonyl)-1H-pyrrolo[2,3-c]pyridin-7-one
SMILESCc1cc(F)cc(C)c1Oc1cc(CC(C)(C)O)sc1-c1cn(C)c(=O)c2[nH]c(C(=O)N3CCCC3)cc12
InChIInChI=1S/C29H32FN3O4S/c1-16-10-18(30)11-17(2)25(16)37-23-12-19(14-29(3,4)36)38-26(23)21-15-32(5)28(35)24-20(21)13-22(31-24)27(34)33-8-6-7-9-33/h10-13,15,31,36H,6-9,14H2,1-5H3
InChIKeyJQEPMTMDOJCTNQ-UHFFFAOYSA-N
MW537.66 g/mol
LogP5.69
Rot. Bonds6

About 4-[3-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxy-2-methylpropyl)thiophen-2-yl]-6-methyl-2-(pyrrolidine-1-carbonyl)-1H-pyrrolo[2,3-c]pyridin-7-one

4-[3-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxy-2-methylpropyl)thiophen-2-yl]-6-methyl-2-(pyrrolidine-1-carbonyl)-1H-pyrrolo[2,3-c]pyridin-7-one (PubChem CID 167432800) has the molecular formula C29H32FN3O4S and a molecular weight of 537.66 g/mol. Its IUPAC name is 4-[3-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxy-2-methylpropyl)thiophen-2-yl]-6-methyl-2-(pyrrolidine-1-carbonyl)-1H-pyrrolo[2,3-c]pyridin-7-one.

Molecular Properties

Compound Name4-[3-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxy-2-methylpropyl)thiophen-2-yl]-6-methyl-2-(pyrrolidine-1-carbonyl)-1H-pyrrolo[2,3-c]pyridin-7-one
PubChem CID167432800
Molecular FormulaC29H32FN3O4S
Molecular Weight537.66 g/mol
Exact Mass537.21
IUPAC Name4-[3-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxy-2-methylpropyl)thiophen-2-yl]-6-methyl-2-(pyrrolidine-1-carbonyl)-1H-pyrrolo[2,3-c]pyridin-7-one
SMILESCc1cc(F)cc(C)c1Oc1cc(CC(C)(C)O)sc1-c1cn(C)c(=O)c2[nH]c(C(=O)N3CCCC3)cc12
InChIInChI=1S/C29H32FN3O4S/c1-16-10-18(30)11-17(2)25(16)37-23-12-19(14-29(3,4)36)38-26(23)21-15-32(5)28(35)24-20(21)13-22(31-24)27(34)33-8-6-7-9-33/h10-13,15,31,36H,6-9,14H2,1-5H3
InChIKeyJQEPMTMDOJCTNQ-UHFFFAOYSA-N
XLogP5.69
TPSA87.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.66
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[3-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxy-2-methylpropyl)thiophen-2-yl]-6-methyl-2-(pyrrolidine-1-carbonyl)-1H-pyrrolo[2,3-c]pyridin-7-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 4-[3-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxy-2-methylpropyl)thiophen-2-yl]-6-methyl-2-(pyrrolidine-1-carbonyl)-1H-pyrrolo[2,3-c]pyridin-7-one?
The IUPAC name of 4-[3-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxy-2-methylpropyl)thiophen-2-yl]-6-methyl-2-(pyrrolidine-1-carbonyl)-1H-pyrrolo[2,3-c]pyridin-7-one (CID 167432800) is 4-[3-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxy-2-methylpropyl)thiophen-2-yl]-6-methyl-2-(pyrrolidine-1-carbonyl)-1H-pyrrolo[2,3-c]pyridin-7-one.
What is the SMILES notation for 4-[3-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxy-2-methylpropyl)thiophen-2-yl]-6-methyl-2-(pyrrolidine-1-carbonyl)-1H-pyrrolo[2,3-c]pyridin-7-one?
The canonical SMILES for 4-[3-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxy-2-methylpropyl)thiophen-2-yl]-6-methyl-2-(pyrrolidine-1-carbonyl)-1H-pyrrolo[2,3-c]pyridin-7-one is Cc1cc(F)cc(C)c1Oc1cc(CC(C)(C)O)sc1-c1cn(C)c(=O)c2[nH]c(C(=O)N3CCCC3)cc12.
What is the InChIKey of 4-[3-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxy-2-methylpropyl)thiophen-2-yl]-6-methyl-2-(pyrrolidine-1-carbonyl)-1H-pyrrolo[2,3-c]pyridin-7-one?
The InChIKey is JQEPMTMDOJCTNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN3O4S/c1-16-10-18(30)11-17(2)25(16)37-23-12-19(14-29(3,4)36)38-26(23)21-15-32(5)28(35)24-20(21)13-22(31-24)27(34)33-8-6-7-9-33/h10-13,15,31,36H,6-9,14H2,1-5H3.
What are the key properties of 4-[3-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxy-2-methylpropyl)thiophen-2-yl]-6-methyl-2-(pyrrolidine-1-carbonyl)-1H-pyrrolo[2,3-c]pyridin-7-one?
4-[3-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxy-2-methylpropyl)thiophen-2-yl]-6-methyl-2-(pyrrolidine-1-carbonyl)-1H-pyrrolo[2,3-c]pyridin-7-one has a molecular weight of 537.66 g/mol, XLogP of 5.69, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxy-2-methylpropyl)thiophen-2-yl]-6-methyl-2-(pyrrolidine-1-carbonyl)-1H-pyrrolo[2,3-c]pyridin-7-one is sourced from PubChem (CID 167432800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).