3-[6-(1,3-benzothiazol-2-ylamino)-5-fluoro-3-pyridinyl]-6-[5-methyl-1-(1-tricyclo[4.3.1.13,8]undecanylmethyl)pyrazol-4-yl]imidazo[4,5-b]pyridine-7-carboxylic acid

C35H33FN8O2S — CID 176618365

About 3-[6-(1,3-benzothiazol-2-ylamino)-5-fluoro-3-pyridinyl]-6-[5-methyl-1-(1-tricyclo[4.3.1.13,8]undecanylmethyl)pyrazol-4-yl]imidazo[4,5-b]pyridine-7-carboxylic acid

3-[6-(1,3-benzothiazol-2-ylamino)-5-fluoro-3-pyridinyl]-6-[5-methyl-1-(1-tricyclo[4.3.1.13,8]undecanylmethyl)pyrazol-4-yl]imidazo[4,5-b]pyridine-7-carboxylic acid (PubChem CID 176618365) has the molecular formula C35H33FN8O2S and a molecular weight of 648.77 g/mol. Its IUPAC name is 3-[6-(1,3-benzothiazol-2-ylamino)-5-fluoro-3-pyridinyl]-6-[5-methyl-1-(1-tricyclo[4.3.1.13,8]undecanylmethyl)pyrazol-4-yl]imidazo[4,5-b]pyridine-7-carboxylic acid.

Molecular Properties

• Compound Name: 3-[6-(1,3-benzothiazol-2-ylamino)-5-fluoro-3-pyridinyl]-6-[5-methyl-1-(1-tricyclo[4.3.1.13,8]undecanylmethyl)pyrazol-4-yl]imidazo[4,5-b]pyridine-7-carboxylic acid
• PubChem CID: 176618365
• Molecular Formula: C35H33FN8O2S
• Molecular Weight: 648.77 g/mol
• Exact Mass: 648.24
• IUPAC Name: 3-[6-(1,3-benzothiazol-2-ylamino)-5-fluoro-3-pyridinyl]-6-[5-methyl-1-(1-tricyclo[4.3.1.13,8]undecanylmethyl)pyrazol-4-yl]imidazo[4,5-b]pyridine-7-carboxylic acid
• SMILES: Cc1c(-c2cnc3c(ncn3-c3cnc(Nc4nc5ccccc5s4)c(F)c3)c2C(=O)O)cnn1CC12CC3CCC(CC(C3)C1)C2
• InChI: InChI=1S/C35H33FN8O2S/c1-19-24(16-40-44(19)17-35-11-20-6-7-21(12-35)9-22(8-20)13-35)25-15-38-32-30(29(25)33(45)46)39-18-43(32)23-10-26(36)31(37-14-23)42-34-41-27-4-2-3-5-28(27)47-34/h2-5,10,14-16,18,20-22H,6-9,11-13,17H2,1H3,(H,45,46)(H,37,41,42)
• InChIKey: BEFCXNYKSKEHPI-UHFFFAOYSA-N
• XLogP: 7.78
• TPSA: 123.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.77
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[6-(1,3-benzothiazol-2-ylamino)-5-fluoro-3-pyridinyl]-6-[5-methyl-1-(1-tricyclo[4.3.1.13,8]undecanylmethyl)pyrazol-4-yl]imidazo[4,5-b]pyridine-7-carboxylic acid?

The IUPAC name of 3-[6-(1,3-benzothiazol-2-ylamino)-5-fluoro-3-pyridinyl]-6-[5-methyl-1-(1-tricyclo[4.3.1.13,8]undecanylmethyl)pyrazol-4-yl]imidazo[4,5-b]pyridine-7-carboxylic acid (CID 176618365) is 3-[6-(1,3-benzothiazol-2-ylamino)-5-fluoro-3-pyridinyl]-6-[5-methyl-1-(1-tricyclo[4.3.1.13,8]undecanylmethyl)pyrazol-4-yl]imidazo[4,5-b]pyridine-7-carboxylic acid.

What is the SMILES notation for 3-[6-(1,3-benzothiazol-2-ylamino)-5-fluoro-3-pyridinyl]-6-[5-methyl-1-(1-tricyclo[4.3.1.13,8]undecanylmethyl)pyrazol-4-yl]imidazo[4,5-b]pyridine-7-carboxylic acid?

The canonical SMILES for 3-[6-(1,3-benzothiazol-2-ylamino)-5-fluoro-3-pyridinyl]-6-[5-methyl-1-(1-tricyclo[4.3.1.13,8]undecanylmethyl)pyrazol-4-yl]imidazo[4,5-b]pyridine-7-carboxylic acid is Cc1c(-c2cnc3c(ncn3-c3cnc(Nc4nc5ccccc5s4)c(F)c3)c2C(=O)O)cnn1CC12CC3CCC(CC(C3)C1)C2.

What is the InChIKey of 3-[6-(1,3-benzothiazol-2-ylamino)-5-fluoro-3-pyridinyl]-6-[5-methyl-1-(1-tricyclo[4.3.1.13,8]undecanylmethyl)pyrazol-4-yl]imidazo[4,5-b]pyridine-7-carboxylic acid?

The InChIKey is BEFCXNYKSKEHPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33FN8O2S/c1-19-24(16-40-44(19)17-35-11-20-6-7-21(12-35)9-22(8-20)13-35)25-15-38-32-30(29(25)33(45)46)39-18-43(32)23-10-26(36)31(37-14-23)42-34-41-27-4-2-3-5-28(27)47-34/h2-5,10,14-16,18,20-22H,6-9,11-13,17H2,1H3,(H,45,46)(H,37,41,42).

What are the key properties of 3-[6-(1,3-benzothiazol-2-ylamino)-5-fluoro-3-pyridinyl]-6-[5-methyl-1-(1-tricyclo[4.3.1.13,8]undecanylmethyl)pyrazol-4-yl]imidazo[4,5-b]pyridine-7-carboxylic acid?

3-[6-(1,3-benzothiazol-2-ylamino)-5-fluoro-3-pyridinyl]-6-[5-methyl-1-(1-tricyclo[4.3.1.13,8]undecanylmethyl)pyrazol-4-yl]imidazo[4,5-b]pyridine-7-carboxylic acid has a molecular weight of 648.77 g/mol, XLogP of 7.78, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-(1,3-benzothiazol-2-ylamino)-5-fluoro-3-pyridinyl]-6-[5-methyl-1-(1-tricyclo[4.3.1.13,8]undecanylmethyl)pyrazol-4-yl]imidazo[4,5-b]pyridine-7-carboxylic acid is sourced from PubChem (CID 176618365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).