7-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylamino)phenyl]-5-methyl-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-1H-pyrrolo[3,2-c]pyridin-4-one

C29H33F2N5O2S — CID 134512360

IUPAC7-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylamino)phenyl]-5-methyl-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-1H-pyrrolo[3,2-c]pyridin-4-one
SMILESCCSNc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3cc(CN4CCCN(C)CC4)[nH]c23)c1
InChIInChI=1S/C29H33F2N5O2S/c1-4-39-33-20-7-9-26(38-27-8-6-19(30)14-25(27)31)22(15-20)24-18-35(3)29(37)23-16-21(32-28(23)24)17-36-11-5-10-34(2)12-13-36/h6-9,14-16,18,32-33H,4-5,10-13,17H2,1-3H3
InChIKeySLUZMSRXIZHHBS-UHFFFAOYSA-N
MW553.68 g/mol
LogP5.82
Rot. Bonds8

About 7-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylamino)phenyl]-5-methyl-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-1H-pyrrolo[3,2-c]pyridin-4-one

7-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylamino)phenyl]-5-methyl-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-1H-pyrrolo[3,2-c]pyridin-4-one (PubChem CID 134512360) has the molecular formula C29H33F2N5O2S and a molecular weight of 553.68 g/mol. Its IUPAC name is 7-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylamino)phenyl]-5-methyl-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-1H-pyrrolo[3,2-c]pyridin-4-one.

Molecular Properties

Compound Name7-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylamino)phenyl]-5-methyl-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-1H-pyrrolo[3,2-c]pyridin-4-one
PubChem CID134512360
Molecular FormulaC29H33F2N5O2S
Molecular Weight553.68 g/mol
Exact Mass553.23
IUPAC Name7-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylamino)phenyl]-5-methyl-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-1H-pyrrolo[3,2-c]pyridin-4-one
SMILESCCSNc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3cc(CN4CCCN(C)CC4)[nH]c23)c1
InChIInChI=1S/C29H33F2N5O2S/c1-4-39-33-20-7-9-26(38-27-8-6-19(30)14-25(27)31)22(15-20)24-18-35(3)29(37)23-16-21(32-28(23)24)17-36-11-5-10-34(2)12-13-36/h6-9,14-16,18,32-33H,4-5,10-13,17H2,1-3H3
InChIKeySLUZMSRXIZHHBS-UHFFFAOYSA-N
XLogP5.82
TPSA65.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.68
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 7-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylamino)phenyl]-5-methyl-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-1H-pyrrolo[3,2-c]pyridin-4-one with MolForge

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

Launch Full Analysis

Related Compounds

N-[4-(2,4-difluorophenoxy)-3-[5-methyl-2-(morpholin-4-ylmethyl)-4-oxo-1H-pyrrolo[3,2-c]pyridin-7-yl]phenyl]ethanesulfonamide
CID 134512602
7-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylamino)phenyl]-5-methylthieno[3,2-c]pyridin-4-one
CID 155572063
4-[2-(2,4-difluorophenoxy)-5-methylsulfonylphenyl]-6-methyl-2-[(4-pyridin-2-yl-1,4-diazepan-1-yl)methyl]-1H-pyrrolo[2,3-c]pyridin-7-one
CID 86581684
5-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylamino)phenyl]-1,3-dimethyl-4-[(Z)-3-methylpent-1-enyl]pyridin-2-one
CID 134512231
2-(1,3-benzoxazol-2-yl)-4-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylamino)phenyl]-6-methylthieno[2,3-c]pyridin-7-one
CID 155572047
7-[2-(2,4-difluorophenoxy)-5-(methylamino)phenyl]-5-methyl-1H-pyrrolo[3,2-c]pyridin-4-one
CID 134512417
7-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylamino)-3-pyridinyl]-5-methylthieno[3,2-c]pyridin-4-one
CID 155458390
7-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylmethyl)phenyl]-5-methyl-4-oxo-1H-pyrrolo[3,2-c]pyridine-2-carbonitrile
CID 134512105
4-[2-(2,4-difluorophenoxy)-5-methylsulfonylphenyl]-6-methyl-2-[[4-(oxan-4-yl)piperazin-1-yl]methyl]-1H-pyrrolo[2,3-c]pyridin-7-one
CID 86581537
N-[4-(2,4-difluorophenoxy)-3-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethanesulfonamide
CID 118027928
4-(2,4-difluorophenoxy)-N-ethylsulfanyl-3-methylaniline
CID 134516597
N-[4-(2,4-difluorophenoxy)-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]propanamide
CID 171637997

Frequently Asked Questions

What is the IUPAC name of 7-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylamino)phenyl]-5-methyl-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-1H-pyrrolo[3,2-c]pyridin-4-one?
The IUPAC name of 7-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylamino)phenyl]-5-methyl-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-1H-pyrrolo[3,2-c]pyridin-4-one (CID 134512360) is 7-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylamino)phenyl]-5-methyl-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-1H-pyrrolo[3,2-c]pyridin-4-one.
What is the SMILES notation for 7-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylamino)phenyl]-5-methyl-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-1H-pyrrolo[3,2-c]pyridin-4-one?
The canonical SMILES for 7-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylamino)phenyl]-5-methyl-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-1H-pyrrolo[3,2-c]pyridin-4-one is CCSNc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3cc(CN4CCCN(C)CC4)[nH]c23)c1.
What is the InChIKey of 7-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylamino)phenyl]-5-methyl-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-1H-pyrrolo[3,2-c]pyridin-4-one?
The InChIKey is SLUZMSRXIZHHBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F2N5O2S/c1-4-39-33-20-7-9-26(38-27-8-6-19(30)14-25(27)31)22(15-20)24-18-35(3)29(37)23-16-21(32-28(23)24)17-36-11-5-10-34(2)12-13-36/h6-9,14-16,18,32-33H,4-5,10-13,17H2,1-3H3.
What are the key properties of 7-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylamino)phenyl]-5-methyl-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-1H-pyrrolo[3,2-c]pyridin-4-one?
7-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylamino)phenyl]-5-methyl-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-1H-pyrrolo[3,2-c]pyridin-4-one has a molecular weight of 553.68 g/mol, XLogP of 5.82, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylamino)phenyl]-5-methyl-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-1H-pyrrolo[3,2-c]pyridin-4-one is sourced from PubChem (CID 134512360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).