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

C20H22FN3S — CID 130335762

IUPAC(Z)-3-fluoro-4-[2-methyl-3-[(4-methylsulfanylphenyl)methyl]pyrrolo[3,2-b]pyridin-1-yl]but-2-en-1-amine
SMILESCSc1ccc(Cc2c(C)n(C/C(F)=C/CN)c3cccnc23)cc1
InChIInChI=1S/C20H22FN3S/c1-14-18(12-15-5-7-17(25-2)8-6-15)20-19(4-3-11-23-20)24(14)13-16(21)9-10-22/h3-9,11H,10,12-13,22H2,1-2H3/b16-9-
InChIKeyPRGRQKPWSQOBDN-SXGWCWSVSA-N
MW355.48 g/mol
LogP4.47
Rot. Bonds6

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

(Z)-3-fluoro-4-[2-methyl-3-[(4-methylsulfanylphenyl)methyl]pyrrolo[3,2-b]pyridin-1-yl]but-2-en-1-amine (PubChem CID 130335762) has the molecular formula C20H22FN3S and a molecular weight of 355.48 g/mol. Its IUPAC name is (Z)-3-fluoro-4-[2-methyl-3-[(4-methylsulfanylphenyl)methyl]pyrrolo[3,2-b]pyridin-1-yl]but-2-en-1-amine.

Molecular Properties

Compound Name(Z)-3-fluoro-4-[2-methyl-3-[(4-methylsulfanylphenyl)methyl]pyrrolo[3,2-b]pyridin-1-yl]but-2-en-1-amine
PubChem CID130335762
Molecular FormulaC20H22FN3S
Molecular Weight355.48 g/mol
Exact Mass355.15
IUPAC Name(Z)-3-fluoro-4-[2-methyl-3-[(4-methylsulfanylphenyl)methyl]pyrrolo[3,2-b]pyridin-1-yl]but-2-en-1-amine
SMILESCSc1ccc(Cc2c(C)n(C/C(F)=C/CN)c3cccnc23)cc1
InChIInChI=1S/C20H22FN3S/c1-14-18(12-15-5-7-17(25-2)8-6-15)20-19(4-3-11-23-20)24(14)13-16(21)9-10-22/h3-9,11H,10,12-13,22H2,1-2H3/b16-9-
InChIKeyPRGRQKPWSQOBDN-SXGWCWSVSA-N
XLogP4.47
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 54.47
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-[(4-methylsulfanylphenyl)methyl]pyrrolo[3,2-b]pyridin-1-yl]but-2-en-1-amine?
The IUPAC name of (Z)-3-fluoro-4-[2-methyl-3-[(4-methylsulfanylphenyl)methyl]pyrrolo[3,2-b]pyridin-1-yl]but-2-en-1-amine (CID 130335762) is (Z)-3-fluoro-4-[2-methyl-3-[(4-methylsulfanylphenyl)methyl]pyrrolo[3,2-b]pyridin-1-yl]but-2-en-1-amine.
What is the SMILES notation for (Z)-3-fluoro-4-[2-methyl-3-[(4-methylsulfanylphenyl)methyl]pyrrolo[3,2-b]pyridin-1-yl]but-2-en-1-amine?
The canonical SMILES for (Z)-3-fluoro-4-[2-methyl-3-[(4-methylsulfanylphenyl)methyl]pyrrolo[3,2-b]pyridin-1-yl]but-2-en-1-amine is CSc1ccc(Cc2c(C)n(C/C(F)=C/CN)c3cccnc23)cc1.
What is the InChIKey of (Z)-3-fluoro-4-[2-methyl-3-[(4-methylsulfanylphenyl)methyl]pyrrolo[3,2-b]pyridin-1-yl]but-2-en-1-amine?
The InChIKey is PRGRQKPWSQOBDN-SXGWCWSVSA-N. The full InChI is InChI=1S/C20H22FN3S/c1-14-18(12-15-5-7-17(25-2)8-6-15)20-19(4-3-11-23-20)24(14)13-16(21)9-10-22/h3-9,11H,10,12-13,22H2,1-2H3/b16-9-.
What are the key properties of (Z)-3-fluoro-4-[2-methyl-3-[(4-methylsulfanylphenyl)methyl]pyrrolo[3,2-b]pyridin-1-yl]but-2-en-1-amine?
(Z)-3-fluoro-4-[2-methyl-3-[(4-methylsulfanylphenyl)methyl]pyrrolo[3,2-b]pyridin-1-yl]but-2-en-1-amine has a molecular weight of 355.48 g/mol, XLogP of 4.47, 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-[(4-methylsulfanylphenyl)methyl]pyrrolo[3,2-b]pyridin-1-yl]but-2-en-1-amine is sourced from PubChem (CID 130335762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).