6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[(4-fluoro-3-nitrophenyl)methyl]pyrazol-4-yl]pyridine-2-carboxylic acid

C33H24FN7O5S — CID 71554171

IUPAC6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[(4-fluoro-3-nitrophenyl)methyl]pyrazol-4-yl]pyridine-2-carboxylic acid
SMILESO=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1ccc(-c3cnn(Cc4ccc(F)c([N+](=O)[O-])c4)c3)c(C(=O)O)n1)CC2
InChIInChI=1S/C33H24FN7O5S/c34-25-10-8-19(14-27(25)41(45)46)16-40-17-21(15-35-40)22-9-11-29(37-30(22)32(43)44)39-13-12-20-4-3-5-23(24(20)18-39)31(42)38-33-36-26-6-1-2-7-28(26)47-33/h1-11,14-15,17H,12-13,16,18H2,(H,43,44)(H,36,38,42)
InChIKeyQRHGHYAKVNINDB-UHFFFAOYSA-N
MW649.66 g/mol
LogP6.16
Rot. Bonds8

About 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[(4-fluoro-3-nitrophenyl)methyl]pyrazol-4-yl]pyridine-2-carboxylic acid

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[(4-fluoro-3-nitrophenyl)methyl]pyrazol-4-yl]pyridine-2-carboxylic acid (PubChem CID 71554171) has the molecular formula C33H24FN7O5S and a molecular weight of 649.66 g/mol. Its IUPAC name is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[(4-fluoro-3-nitrophenyl)methyl]pyrazol-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-[(4-fluoro-3-nitrophenyl)methyl]pyrazol-4-yl]pyridine-2-carboxylic acid
PubChem CID71554171
Molecular FormulaC33H24FN7O5S
Molecular Weight649.66 g/mol
Exact Mass649.15
IUPAC Name6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[(4-fluoro-3-nitrophenyl)methyl]pyrazol-4-yl]pyridine-2-carboxylic acid
SMILESO=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1ccc(-c3cnn(Cc4ccc(F)c([N+](=O)[O-])c4)c3)c(C(=O)O)n1)CC2
InChIInChI=1S/C33H24FN7O5S/c34-25-10-8-19(14-27(25)41(45)46)16-40-17-21(15-35-40)22-9-11-29(37-30(22)32(43)44)39-13-12-20-4-3-5-23(24(20)18-39)31(42)38-33-36-26-6-1-2-7-28(26)47-33/h1-11,14-15,17H,12-13,16,18H2,(H,43,44)(H,36,38,42)
InChIKeyQRHGHYAKVNINDB-UHFFFAOYSA-N
XLogP6.16
TPSA156.38 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.66
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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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-[(4-fluoro-3-nitrophenyl)methyl]pyrazol-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-[(4-fluoro-3-nitrophenyl)methyl]pyrazol-4-yl]pyridine-2-carboxylic acid (CID 71554171) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[(4-fluoro-3-nitrophenyl)methyl]pyrazol-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-[(4-fluoro-3-nitrophenyl)methyl]pyrazol-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-[(4-fluoro-3-nitrophenyl)methyl]pyrazol-4-yl]pyridine-2-carboxylic acid is O=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1ccc(-c3cnn(Cc4ccc(F)c([N+](=O)[O-])c4)c3)c(C(=O)O)n1)CC2.
What is the InChIKey of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[(4-fluoro-3-nitrophenyl)methyl]pyrazol-4-yl]pyridine-2-carboxylic acid?
The InChIKey is QRHGHYAKVNINDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24FN7O5S/c34-25-10-8-19(14-27(25)41(45)46)16-40-17-21(15-35-40)22-9-11-29(37-30(22)32(43)44)39-13-12-20-4-3-5-23(24(20)18-39)31(42)38-33-36-26-6-1-2-7-28(26)47-33/h1-11,14-15,17H,12-13,16,18H2,(H,43,44)(H,36,38,42).
What are the key properties of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[(4-fluoro-3-nitrophenyl)methyl]pyrazol-4-yl]pyridine-2-carboxylic acid?
6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[(4-fluoro-3-nitrophenyl)methyl]pyrazol-4-yl]pyridine-2-carboxylic acid has a molecular weight of 649.66 g/mol, XLogP of 6.16, 8 rotatable bonds, 2 hydrogen bond donors, and 10 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-[(4-fluoro-3-nitrophenyl)methyl]pyrazol-4-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 71554171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).