6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid

C34H27FN6O3S — CID 71554080

IUPAC6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
SMILESCc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cnn1Cc1ccccc1F
InChIInChI=1S/C34H27FN6O3S/c1-20-25(17-36-41(20)18-22-7-2-3-10-27(22)35)23-13-14-30(38-31(23)33(43)44)40-16-15-21-8-6-9-24(26(21)19-40)32(42)39-34-37-28-11-4-5-12-29(28)45-34/h2-14,17H,15-16,18-19H2,1H3,(H,43,44)(H,37,39,42)
InChIKeyXVCDJVSXLWPQPT-UHFFFAOYSA-N
MW618.69 g/mol
LogP6.56
Rot. Bonds7

About 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (PubChem CID 71554080) has the molecular formula C34H27FN6O3S and a molecular weight of 618.69 g/mol. Its IUPAC name is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
PubChem CID71554080
Molecular FormulaC34H27FN6O3S
Molecular Weight618.69 g/mol
Exact Mass618.18
IUPAC Name6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
SMILESCc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cnn1Cc1ccccc1F
InChIInChI=1S/C34H27FN6O3S/c1-20-25(17-36-41(20)18-22-7-2-3-10-27(22)35)23-13-14-30(38-31(23)33(43)44)40-16-15-21-8-6-9-24(26(21)19-40)32(42)39-34-37-28-11-4-5-12-29(28)45-34/h2-14,17H,15-16,18-19H2,1H3,(H,43,44)(H,37,39,42)
InChIKeyXVCDJVSXLWPQPT-UHFFFAOYSA-N
XLogP6.56
TPSA113.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.69
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (CID 71554080) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is Cc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cnn1Cc1ccccc1F.
What is the InChIKey of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?
The InChIKey is XVCDJVSXLWPQPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27FN6O3S/c1-20-25(17-36-41(20)18-22-7-2-3-10-27(22)35)23-13-14-30(38-31(23)33(43)44)40-16-15-21-8-6-9-24(26(21)19-40)32(42)39-34-37-28-11-4-5-12-29(28)45-34/h2-14,17H,15-16,18-19H2,1H3,(H,43,44)(H,37,39,42).
What are the key properties of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?
6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid has a molecular weight of 618.69 g/mol, XLogP of 6.56, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 71554080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).