(Z)-4-[3-[(2-chloro-4-methylsulfanylphenyl)methyl]-2-methylpyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-en-1-amine

C20H21ClFN3S — CID 130336123

IUPAC(Z)-4-[3-[(2-chloro-4-methylsulfanylphenyl)methyl]-2-methylpyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-en-1-amine
SMILESCSc1ccc(Cc2c(C)n(C/C(F)=C/CN)c3cccnc23)c(Cl)c1
InChIInChI=1S/C20H21ClFN3S/c1-13-17(10-14-5-6-16(26-2)11-18(14)21)20-19(4-3-9-24-20)25(13)12-15(22)7-8-23/h3-7,9,11H,8,10,12,23H2,1-2H3/b15-7-
InChIKeyQFIAOHCVZAPXIB-CHHVJCJISA-N
MW389.93 g/mol
LogP5.12
Rot. Bonds6

About (Z)-4-[3-[(2-chloro-4-methylsulfanylphenyl)methyl]-2-methylpyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-en-1-amine

(Z)-4-[3-[(2-chloro-4-methylsulfanylphenyl)methyl]-2-methylpyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-en-1-amine (PubChem CID 130336123) has the molecular formula C20H21ClFN3S and a molecular weight of 389.93 g/mol. Its IUPAC name is (Z)-4-[3-[(2-chloro-4-methylsulfanylphenyl)methyl]-2-methylpyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-en-1-amine.

Molecular Properties

Compound Name(Z)-4-[3-[(2-chloro-4-methylsulfanylphenyl)methyl]-2-methylpyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-en-1-amine
PubChem CID130336123
Molecular FormulaC20H21ClFN3S
Molecular Weight389.93 g/mol
Exact Mass389.11
IUPAC Name(Z)-4-[3-[(2-chloro-4-methylsulfanylphenyl)methyl]-2-methylpyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-en-1-amine
SMILESCSc1ccc(Cc2c(C)n(C/C(F)=C/CN)c3cccnc23)c(Cl)c1
InChIInChI=1S/C20H21ClFN3S/c1-13-17(10-14-5-6-16(26-2)11-18(14)21)20-19(4-3-9-24-20)25(13)12-15(22)7-8-23/h3-7,9,11H,8,10,12,23H2,1-2H3/b15-7-
InChIKeyQFIAOHCVZAPXIB-CHHVJCJISA-N
XLogP5.12
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.93
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-[3-[(2-chloro-4-methylsulfanylphenyl)methyl]-2-methylpyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-en-1-amine?
The IUPAC name of (Z)-4-[3-[(2-chloro-4-methylsulfanylphenyl)methyl]-2-methylpyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-en-1-amine (CID 130336123) is (Z)-4-[3-[(2-chloro-4-methylsulfanylphenyl)methyl]-2-methylpyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-en-1-amine.
What is the SMILES notation for (Z)-4-[3-[(2-chloro-4-methylsulfanylphenyl)methyl]-2-methylpyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-en-1-amine?
The canonical SMILES for (Z)-4-[3-[(2-chloro-4-methylsulfanylphenyl)methyl]-2-methylpyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-en-1-amine is CSc1ccc(Cc2c(C)n(C/C(F)=C/CN)c3cccnc23)c(Cl)c1.
What is the InChIKey of (Z)-4-[3-[(2-chloro-4-methylsulfanylphenyl)methyl]-2-methylpyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-en-1-amine?
The InChIKey is QFIAOHCVZAPXIB-CHHVJCJISA-N. The full InChI is InChI=1S/C20H21ClFN3S/c1-13-17(10-14-5-6-16(26-2)11-18(14)21)20-19(4-3-9-24-20)25(13)12-15(22)7-8-23/h3-7,9,11H,8,10,12,23H2,1-2H3/b15-7-.
What are the key properties of (Z)-4-[3-[(2-chloro-4-methylsulfanylphenyl)methyl]-2-methylpyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-en-1-amine?
(Z)-4-[3-[(2-chloro-4-methylsulfanylphenyl)methyl]-2-methylpyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-en-1-amine has a molecular weight of 389.93 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[3-[(2-chloro-4-methylsulfanylphenyl)methyl]-2-methylpyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-en-1-amine is sourced from PubChem (CID 130336123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).