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

C22H26FN3S — CID 145350118

IUPAC(Z)-3-fluoro-4-[2-methyl-3-(3-methylsulfanylphenyl)-5-propan-2-ylpyrrolo[3,2-b]pyridin-1-yl]but-2-en-1-amine
SMILESCSc1cccc(-c2c(C)n(C/C(F)=C/CN)c3ccc(C(C)C)nc23)c1
InChIInChI=1S/C22H26FN3S/c1-14(2)19-8-9-20-22(25-19)21(16-6-5-7-18(12-16)27-4)15(3)26(20)13-17(23)10-11-24/h5-10,12,14H,11,13,24H2,1-4H3/b17-10-
InChIKeyPQFFODYODICNOR-YVLHZVERSA-N
MW383.54 g/mol
LogP5.67
Rot. Bonds6

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

(Z)-3-fluoro-4-[2-methyl-3-(3-methylsulfanylphenyl)-5-propan-2-ylpyrrolo[3,2-b]pyridin-1-yl]but-2-en-1-amine (PubChem CID 145350118) has the molecular formula C22H26FN3S and a molecular weight of 383.54 g/mol. Its IUPAC name is (Z)-3-fluoro-4-[2-methyl-3-(3-methylsulfanylphenyl)-5-propan-2-ylpyrrolo[3,2-b]pyridin-1-yl]but-2-en-1-amine.

Molecular Properties

Compound Name(Z)-3-fluoro-4-[2-methyl-3-(3-methylsulfanylphenyl)-5-propan-2-ylpyrrolo[3,2-b]pyridin-1-yl]but-2-en-1-amine
PubChem CID145350118
Molecular FormulaC22H26FN3S
Molecular Weight383.54 g/mol
Exact Mass383.18
IUPAC Name(Z)-3-fluoro-4-[2-methyl-3-(3-methylsulfanylphenyl)-5-propan-2-ylpyrrolo[3,2-b]pyridin-1-yl]but-2-en-1-amine
SMILESCSc1cccc(-c2c(C)n(C/C(F)=C/CN)c3ccc(C(C)C)nc23)c1
InChIInChI=1S/C22H26FN3S/c1-14(2)19-8-9-20-22(25-19)21(16-6-5-7-18(12-16)27-4)15(3)26(20)13-17(23)10-11-24/h5-10,12,14H,11,13,24H2,1-4H3/b17-10-
InChIKeyPQFFODYODICNOR-YVLHZVERSA-N
XLogP5.67
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.54
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-fluoro-4-[2-methyl-3-(3-methylsulfanylphenyl)-5-propan-2-ylpyrrolo[3,2-b]pyridin-1-yl]but-2-en-1-amine?
The IUPAC name of (Z)-3-fluoro-4-[2-methyl-3-(3-methylsulfanylphenyl)-5-propan-2-ylpyrrolo[3,2-b]pyridin-1-yl]but-2-en-1-amine (CID 145350118) is (Z)-3-fluoro-4-[2-methyl-3-(3-methylsulfanylphenyl)-5-propan-2-ylpyrrolo[3,2-b]pyridin-1-yl]but-2-en-1-amine.
What is the SMILES notation for (Z)-3-fluoro-4-[2-methyl-3-(3-methylsulfanylphenyl)-5-propan-2-ylpyrrolo[3,2-b]pyridin-1-yl]but-2-en-1-amine?
The canonical SMILES for (Z)-3-fluoro-4-[2-methyl-3-(3-methylsulfanylphenyl)-5-propan-2-ylpyrrolo[3,2-b]pyridin-1-yl]but-2-en-1-amine is CSc1cccc(-c2c(C)n(C/C(F)=C/CN)c3ccc(C(C)C)nc23)c1.
What is the InChIKey of (Z)-3-fluoro-4-[2-methyl-3-(3-methylsulfanylphenyl)-5-propan-2-ylpyrrolo[3,2-b]pyridin-1-yl]but-2-en-1-amine?
The InChIKey is PQFFODYODICNOR-YVLHZVERSA-N. The full InChI is InChI=1S/C22H26FN3S/c1-14(2)19-8-9-20-22(25-19)21(16-6-5-7-18(12-16)27-4)15(3)26(20)13-17(23)10-11-24/h5-10,12,14H,11,13,24H2,1-4H3/b17-10-.
What are the key properties of (Z)-3-fluoro-4-[2-methyl-3-(3-methylsulfanylphenyl)-5-propan-2-ylpyrrolo[3,2-b]pyridin-1-yl]but-2-en-1-amine?
(Z)-3-fluoro-4-[2-methyl-3-(3-methylsulfanylphenyl)-5-propan-2-ylpyrrolo[3,2-b]pyridin-1-yl]but-2-en-1-amine has a molecular weight of 383.54 g/mol, XLogP of 5.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-fluoro-4-[2-methyl-3-(3-methylsulfanylphenyl)-5-propan-2-ylpyrrolo[3,2-b]pyridin-1-yl]but-2-en-1-amine is sourced from PubChem (CID 145350118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).