3-(1-benzylpyrazol-4-yl)-6-[8-[(5-fluoro-1,3-benzothiazol-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid

C33H25FN6O3S — CID 155633600

About 3-(1-benzylpyrazol-4-yl)-6-[8-[(5-fluoro-1,3-benzothiazol-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid

3-(1-benzylpyrazol-4-yl)-6-[8-[(5-fluoro-1,3-benzothiazol-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid (PubChem CID 155633600) has the molecular formula C33H25FN6O3S and a molecular weight of 604.67 g/mol. Its IUPAC name is 3-(1-benzylpyrazol-4-yl)-6-[8-[(5-fluoro-1,3-benzothiazol-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-(1-benzylpyrazol-4-yl)-6-[8-[(5-fluoro-1,3-benzothiazol-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid
• PubChem CID: 155633600
• Molecular Formula: C33H25FN6O3S
• Molecular Weight: 604.67 g/mol
• Exact Mass: 604.17
• IUPAC Name: 3-(1-benzylpyrazol-4-yl)-6-[8-[(5-fluoro-1,3-benzothiazol-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid
• SMILES: O=C(Nc1nc2cc(F)ccc2s1)c1cccc2c1CN(c1ccc(-c3cnn(Cc4ccccc4)c3)c(C(=O)O)n1)CC2
• InChI: InChI=1S/C33H25FN6O3S/c34-23-9-11-28-27(15-23)36-33(44-28)38-31(41)25-8-4-7-21-13-14-39(19-26(21)25)29-12-10-24(30(37-29)32(42)43)22-16-35-40(18-22)17-20-5-2-1-3-6-20/h1-12,15-16,18H,13-14,17,19H2,(H,42,43)(H,36,38,41)
• InChIKey: QNXPEADELPXWPL-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 113.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.67
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzylpyrazol-4-yl)-6-[8-[(5-fluoro-1,3-benzothiazol-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid?

The IUPAC name of 3-(1-benzylpyrazol-4-yl)-6-[8-[(5-fluoro-1,3-benzothiazol-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid (CID 155633600) is 3-(1-benzylpyrazol-4-yl)-6-[8-[(5-fluoro-1,3-benzothiazol-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid.

What is the SMILES notation for 3-(1-benzylpyrazol-4-yl)-6-[8-[(5-fluoro-1,3-benzothiazol-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid?

The canonical SMILES for 3-(1-benzylpyrazol-4-yl)-6-[8-[(5-fluoro-1,3-benzothiazol-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid is O=C(Nc1nc2cc(F)ccc2s1)c1cccc2c1CN(c1ccc(-c3cnn(Cc4ccccc4)c3)c(C(=O)O)n1)CC2.

What is the InChIKey of 3-(1-benzylpyrazol-4-yl)-6-[8-[(5-fluoro-1,3-benzothiazol-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid?

The InChIKey is QNXPEADELPXWPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25FN6O3S/c34-23-9-11-28-27(15-23)36-33(44-28)38-31(41)25-8-4-7-21-13-14-39(19-26(21)25)29-12-10-24(30(37-29)32(42)43)22-16-35-40(18-22)17-20-5-2-1-3-6-20/h1-12,15-16,18H,13-14,17,19H2,(H,42,43)(H,36,38,41).

What are the key properties of 3-(1-benzylpyrazol-4-yl)-6-[8-[(5-fluoro-1,3-benzothiazol-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid?

3-(1-benzylpyrazol-4-yl)-6-[8-[(5-fluoro-1,3-benzothiazol-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid has a molecular weight of 604.67 g/mol, XLogP of 6.26, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-benzylpyrazol-4-yl)-6-[8-[(5-fluoro-1,3-benzothiazol-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 155633600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).