(Z)-3-fluoro-4-[5-methoxy-2-methyl-3-(3-methylsulfanylphenyl)pyrrolo[3,2-b]pyridin-1-yl]but-2-en-1-amine

C20H22FN3OS — CID 130340813

IUPAC(Z)-3-fluoro-4-[5-methoxy-2-methyl-3-(3-methylsulfanylphenyl)pyrrolo[3,2-b]pyridin-1-yl]but-2-en-1-amine
SMILESCOc1ccc2c(n1)c(-c1cccc(SC)c1)c(C)n2C/C(F)=C/CN
InChIInChI=1S/C20H22FN3OS/c1-13-19(14-5-4-6-16(11-14)26-3)20-17(7-8-18(23-20)25-2)24(13)12-15(21)9-10-22/h4-9,11H,10,12,22H2,1-3H3/b15-9-
InChIKeyKMSZGJIQCLEWBE-DHDCSXOGSA-N
MW371.48 g/mol
LogP4.55
Rot. Bonds6

About (Z)-3-fluoro-4-[5-methoxy-2-methyl-3-(3-methylsulfanylphenyl)pyrrolo[3,2-b]pyridin-1-yl]but-2-en-1-amine

(Z)-3-fluoro-4-[5-methoxy-2-methyl-3-(3-methylsulfanylphenyl)pyrrolo[3,2-b]pyridin-1-yl]but-2-en-1-amine (PubChem CID 130340813) has the molecular formula C20H22FN3OS and a molecular weight of 371.48 g/mol. Its IUPAC name is (Z)-3-fluoro-4-[5-methoxy-2-methyl-3-(3-methylsulfanylphenyl)pyrrolo[3,2-b]pyridin-1-yl]but-2-en-1-amine.

Molecular Properties

Compound Name(Z)-3-fluoro-4-[5-methoxy-2-methyl-3-(3-methylsulfanylphenyl)pyrrolo[3,2-b]pyridin-1-yl]but-2-en-1-amine
PubChem CID130340813
Molecular FormulaC20H22FN3OS
Molecular Weight371.48 g/mol
Exact Mass371.15
IUPAC Name(Z)-3-fluoro-4-[5-methoxy-2-methyl-3-(3-methylsulfanylphenyl)pyrrolo[3,2-b]pyridin-1-yl]but-2-en-1-amine
SMILESCOc1ccc2c(n1)c(-c1cccc(SC)c1)c(C)n2C/C(F)=C/CN
InChIInChI=1S/C20H22FN3OS/c1-13-19(14-5-4-6-16(11-14)26-3)20-17(7-8-18(23-20)25-2)24(13)12-15(21)9-10-22/h4-9,11H,10,12,22H2,1-3H3/b15-9-
InChIKeyKMSZGJIQCLEWBE-DHDCSXOGSA-N
XLogP4.55
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (Z)-3-fluoro-4-[5-methoxy-2-methyl-3-(3-methylsulfanylphenyl)pyrrolo[3,2-b]pyridin-1-yl]but-2-en-1-amine 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 (Z)-3-fluoro-4-[5-methoxy-2-methyl-3-(3-methylsulfanylphenyl)pyrrolo[3,2-b]pyridin-1-yl]but-2-en-1-amine?
The IUPAC name of (Z)-3-fluoro-4-[5-methoxy-2-methyl-3-(3-methylsulfanylphenyl)pyrrolo[3,2-b]pyridin-1-yl]but-2-en-1-amine (CID 130340813) is (Z)-3-fluoro-4-[5-methoxy-2-methyl-3-(3-methylsulfanylphenyl)pyrrolo[3,2-b]pyridin-1-yl]but-2-en-1-amine.
What is the SMILES notation for (Z)-3-fluoro-4-[5-methoxy-2-methyl-3-(3-methylsulfanylphenyl)pyrrolo[3,2-b]pyridin-1-yl]but-2-en-1-amine?
The canonical SMILES for (Z)-3-fluoro-4-[5-methoxy-2-methyl-3-(3-methylsulfanylphenyl)pyrrolo[3,2-b]pyridin-1-yl]but-2-en-1-amine is COc1ccc2c(n1)c(-c1cccc(SC)c1)c(C)n2C/C(F)=C/CN.
What is the InChIKey of (Z)-3-fluoro-4-[5-methoxy-2-methyl-3-(3-methylsulfanylphenyl)pyrrolo[3,2-b]pyridin-1-yl]but-2-en-1-amine?
The InChIKey is KMSZGJIQCLEWBE-DHDCSXOGSA-N. The full InChI is InChI=1S/C20H22FN3OS/c1-13-19(14-5-4-6-16(11-14)26-3)20-17(7-8-18(23-20)25-2)24(13)12-15(21)9-10-22/h4-9,11H,10,12,22H2,1-3H3/b15-9-.
What are the key properties of (Z)-3-fluoro-4-[5-methoxy-2-methyl-3-(3-methylsulfanylphenyl)pyrrolo[3,2-b]pyridin-1-yl]but-2-en-1-amine?
(Z)-3-fluoro-4-[5-methoxy-2-methyl-3-(3-methylsulfanylphenyl)pyrrolo[3,2-b]pyridin-1-yl]but-2-en-1-amine has a molecular weight of 371.48 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-fluoro-4-[5-methoxy-2-methyl-3-(3-methylsulfanylphenyl)pyrrolo[3,2-b]pyridin-1-yl]but-2-en-1-amine is sourced from PubChem (CID 130340813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).