5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-3-amine

C27H20FN5S — CID 90096091

IUPAC5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-3-amine
SMILESCc1cc(-c2ncc(NCc3c[nH]c4ncccc34)cc2-c2ccc3ncsc3c2)ccc1F
InChIInChI=1S/C27H20FN5S/c1-16-9-18(4-6-23(16)28)26-22(17-5-7-24-25(10-17)34-15-33-24)11-20(14-31-26)30-12-19-13-32-27-21(19)3-2-8-29-27/h2-11,13-15,30H,12H2,1H3,(H,29,32)
InChIKeyRZXJRYCOYOJGLZ-UHFFFAOYSA-N
MW465.56 g/mol
LogP6.96
Rot. Bonds5

About 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-3-amine

5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-3-amine (PubChem CID 90096091) has the molecular formula C27H20FN5S and a molecular weight of 465.56 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-3-amine.

Molecular Properties

Compound Name5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-3-amine
PubChem CID90096091
Molecular FormulaC27H20FN5S
Molecular Weight465.56 g/mol
Exact Mass465.14
IUPAC Name5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-3-amine
SMILESCc1cc(-c2ncc(NCc3c[nH]c4ncccc34)cc2-c2ccc3ncsc3c2)ccc1F
InChIInChI=1S/C27H20FN5S/c1-16-9-18(4-6-23(16)28)26-22(17-5-7-24-25(10-17)34-15-33-24)11-20(14-31-26)30-12-19-13-32-27-21(19)3-2-8-29-27/h2-11,13-15,30H,12H2,1H3,(H,29,32)
InChIKeyRZXJRYCOYOJGLZ-UHFFFAOYSA-N
XLogP6.96
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.56
LogP ≤ 56.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-3-amine?
The IUPAC name of 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-3-amine (CID 90096091) is 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-3-amine.
What is the SMILES notation for 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-3-amine?
The canonical SMILES for 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-3-amine is Cc1cc(-c2ncc(NCc3c[nH]c4ncccc34)cc2-c2ccc3ncsc3c2)ccc1F.
What is the InChIKey of 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-3-amine?
The InChIKey is RZXJRYCOYOJGLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20FN5S/c1-16-9-18(4-6-23(16)28)26-22(17-5-7-24-25(10-17)34-15-33-24)11-20(14-31-26)30-12-19-13-32-27-21(19)3-2-8-29-27/h2-11,13-15,30H,12H2,1H3,(H,29,32).
What are the key properties of 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-3-amine?
5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-3-amine has a molecular weight of 465.56 g/mol, XLogP of 6.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-3-amine is sourced from PubChem (CID 90096091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).