(Z)-4-[3-[3-(dimethylaminosulfanyl)phenyl]-6-fluoro-2-methylpyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-en-1-amine

C20H22F2N4S — CID 130340741

IUPAC(Z)-4-[3-[3-(dimethylaminosulfanyl)phenyl]-6-fluoro-2-methylpyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-en-1-amine
SMILESCc1c(-c2cccc(SN(C)C)c2)c2ncc(F)cc2n1C/C(F)=C/CN
InChIInChI=1S/C20H22F2N4S/c1-13-19(14-5-4-6-17(9-14)27-25(2)3)20-18(10-16(22)11-24-20)26(13)12-15(21)7-8-23/h4-7,9-11H,8,12,23H2,1-3H3/b15-7-
InChIKeyLQQLNWYYIDXUSE-CHHVJCJISA-N
MW388.49 g/mol
LogP4.53
Rot. Bonds6

About (Z)-4-[3-[3-(dimethylaminosulfanyl)phenyl]-6-fluoro-2-methylpyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-en-1-amine

(Z)-4-[3-[3-(dimethylaminosulfanyl)phenyl]-6-fluoro-2-methylpyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-en-1-amine (PubChem CID 130340741) has the molecular formula C20H22F2N4S and a molecular weight of 388.49 g/mol. Its IUPAC name is (Z)-4-[3-[3-(dimethylaminosulfanyl)phenyl]-6-fluoro-2-methylpyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-en-1-amine.

Molecular Properties

Compound Name(Z)-4-[3-[3-(dimethylaminosulfanyl)phenyl]-6-fluoro-2-methylpyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-en-1-amine
PubChem CID130340741
Molecular FormulaC20H22F2N4S
Molecular Weight388.49 g/mol
Exact Mass388.15
IUPAC Name(Z)-4-[3-[3-(dimethylaminosulfanyl)phenyl]-6-fluoro-2-methylpyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-en-1-amine
SMILESCc1c(-c2cccc(SN(C)C)c2)c2ncc(F)cc2n1C/C(F)=C/CN
InChIInChI=1S/C20H22F2N4S/c1-13-19(14-5-4-6-17(9-14)27-25(2)3)20-18(10-16(22)11-24-20)26(13)12-15(21)7-8-23/h4-7,9-11H,8,12,23H2,1-3H3/b15-7-
InChIKeyLQQLNWYYIDXUSE-CHHVJCJISA-N
XLogP4.53
TPSA47.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-[3-[3-(dimethylaminosulfanyl)phenyl]-6-fluoro-2-methylpyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-en-1-amine?
The IUPAC name of (Z)-4-[3-[3-(dimethylaminosulfanyl)phenyl]-6-fluoro-2-methylpyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-en-1-amine (CID 130340741) is (Z)-4-[3-[3-(dimethylaminosulfanyl)phenyl]-6-fluoro-2-methylpyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-en-1-amine.
What is the SMILES notation for (Z)-4-[3-[3-(dimethylaminosulfanyl)phenyl]-6-fluoro-2-methylpyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-en-1-amine?
The canonical SMILES for (Z)-4-[3-[3-(dimethylaminosulfanyl)phenyl]-6-fluoro-2-methylpyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-en-1-amine is Cc1c(-c2cccc(SN(C)C)c2)c2ncc(F)cc2n1C/C(F)=C/CN.
What is the InChIKey of (Z)-4-[3-[3-(dimethylaminosulfanyl)phenyl]-6-fluoro-2-methylpyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-en-1-amine?
The InChIKey is LQQLNWYYIDXUSE-CHHVJCJISA-N. The full InChI is InChI=1S/C20H22F2N4S/c1-13-19(14-5-4-6-17(9-14)27-25(2)3)20-18(10-16(22)11-24-20)26(13)12-15(21)7-8-23/h4-7,9-11H,8,12,23H2,1-3H3/b15-7-.
What are the key properties of (Z)-4-[3-[3-(dimethylaminosulfanyl)phenyl]-6-fluoro-2-methylpyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-en-1-amine?
(Z)-4-[3-[3-(dimethylaminosulfanyl)phenyl]-6-fluoro-2-methylpyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-en-1-amine has a molecular weight of 388.49 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[3-[3-(dimethylaminosulfanyl)phenyl]-6-fluoro-2-methylpyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-en-1-amine is sourced from PubChem (CID 130340741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).