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

C28H22FN5S — CID 139495117

IUPAC5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[(1-methylpyrrolo[2,3-b]pyridin-5-yl)methyl]pyridin-3-amine
SMILESCc1cc(-c2ncc(NCc3cnc4c(ccn4C)c3)cc2-c2ccc3ncsc3c2)ccc1F
InChIInChI=1S/C28H22FN5S/c1-17-9-20(3-5-24(17)29)27-23(19-4-6-25-26(11-19)35-16-33-25)12-22(15-31-27)30-13-18-10-21-7-8-34(2)28(21)32-14-18/h3-12,14-16,30H,13H2,1-2H3
InChIKeyDQBIPVQZFNZVHZ-UHFFFAOYSA-N
MW479.58 g/mol
LogP6.97
Rot. Bonds5

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

5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[(1-methylpyrrolo[2,3-b]pyridin-5-yl)methyl]pyridin-3-amine (PubChem CID 139495117) has the molecular formula C28H22FN5S and a molecular weight of 479.58 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[(1-methylpyrrolo[2,3-b]pyridin-5-yl)methyl]pyridin-3-amine.

Molecular Properties

Compound Name5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[(1-methylpyrrolo[2,3-b]pyridin-5-yl)methyl]pyridin-3-amine
PubChem CID139495117
Molecular FormulaC28H22FN5S
Molecular Weight479.58 g/mol
Exact Mass479.16
IUPAC Name5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[(1-methylpyrrolo[2,3-b]pyridin-5-yl)methyl]pyridin-3-amine
SMILESCc1cc(-c2ncc(NCc3cnc4c(ccn4C)c3)cc2-c2ccc3ncsc3c2)ccc1F
InChIInChI=1S/C28H22FN5S/c1-17-9-20(3-5-24(17)29)27-23(19-4-6-25-26(11-19)35-16-33-25)12-22(15-31-27)30-13-18-10-21-7-8-34(2)28(21)32-14-18/h3-12,14-16,30H,13H2,1-2H3
InChIKeyDQBIPVQZFNZVHZ-UHFFFAOYSA-N
XLogP6.97
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.58
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[(1-methylpyrrolo[2,3-b]pyridin-5-yl)methyl]pyridin-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[(1-methylpyrrolo[2,3-b]pyridin-5-yl)methyl]pyridin-3-amine?
The IUPAC name of 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[(1-methylpyrrolo[2,3-b]pyridin-5-yl)methyl]pyridin-3-amine (CID 139495117) is 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[(1-methylpyrrolo[2,3-b]pyridin-5-yl)methyl]pyridin-3-amine.
What is the SMILES notation for 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[(1-methylpyrrolo[2,3-b]pyridin-5-yl)methyl]pyridin-3-amine?
The canonical SMILES for 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[(1-methylpyrrolo[2,3-b]pyridin-5-yl)methyl]pyridin-3-amine is Cc1cc(-c2ncc(NCc3cnc4c(ccn4C)c3)cc2-c2ccc3ncsc3c2)ccc1F.
What is the InChIKey of 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[(1-methylpyrrolo[2,3-b]pyridin-5-yl)methyl]pyridin-3-amine?
The InChIKey is DQBIPVQZFNZVHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22FN5S/c1-17-9-20(3-5-24(17)29)27-23(19-4-6-25-26(11-19)35-16-33-25)12-22(15-31-27)30-13-18-10-21-7-8-34(2)28(21)32-14-18/h3-12,14-16,30H,13H2,1-2H3.
What are the key properties of 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[(1-methylpyrrolo[2,3-b]pyridin-5-yl)methyl]pyridin-3-amine?
5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[(1-methylpyrrolo[2,3-b]pyridin-5-yl)methyl]pyridin-3-amine has a molecular weight of 479.58 g/mol, XLogP of 6.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[(1-methylpyrrolo[2,3-b]pyridin-5-yl)methyl]pyridin-3-amine is sourced from PubChem (CID 139495117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).