4-[[2-[1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid

C38H34ClFN6O5 — CID 86298356

IUPAC4-[[2-[1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
SMILESCN(C)CCNC(=O)c1ccc(-c2cccc3c2CCN(C(=O)c2cnn(-c4cccc(Cl)c4F)c2)C3C(=O)Nc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C38H34ClFN6O5/c1-44(2)20-18-41-35(47)24-11-9-23(10-12-24)28-5-3-6-30-29(28)17-19-45(34(30)36(48)43-27-15-13-25(14-16-27)38(50)51)37(49)26-21-42-46(22-26)32-8-4-7-31(39)33(32)40/h3-16,21-22,34H,17-20H2,1-2H3,(H,41,47)(H,43,48)(H,50,51)
InChIKeyASWKOTUOPISDTN-UHFFFAOYSA-N
MW709.18 g/mol
LogP5.70
Rot. Bonds10

About 4-[[2-[1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid

4-[[2-[1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid (PubChem CID 86298356) has the molecular formula C38H34ClFN6O5 and a molecular weight of 709.18 g/mol. Its IUPAC name is 4-[[2-[1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
PubChem CID86298356
Molecular FormulaC38H34ClFN6O5
Molecular Weight709.18 g/mol
Exact Mass708.23
IUPAC Name4-[[2-[1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
SMILESCN(C)CCNC(=O)c1ccc(-c2cccc3c2CCN(C(=O)c2cnn(-c4cccc(Cl)c4F)c2)C3C(=O)Nc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C38H34ClFN6O5/c1-44(2)20-18-41-35(47)24-11-9-23(10-12-24)28-5-3-6-30-29(28)17-19-45(34(30)36(48)43-27-15-13-25(14-16-27)38(50)51)37(49)26-21-42-46(22-26)32-8-4-7-31(39)33(32)40/h3-16,21-22,34H,17-20H2,1-2H3,(H,41,47)(H,43,48)(H,50,51)
InChIKeyASWKOTUOPISDTN-UHFFFAOYSA-N
XLogP5.70
TPSA136.87 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.18
LogP ≤ 55.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[[2-[1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid (CID 86298356) is 4-[[2-[1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid is CN(C)CCNC(=O)c1ccc(-c2cccc3c2CCN(C(=O)c2cnn(-c4cccc(Cl)c4F)c2)C3C(=O)Nc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[[2-[1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?
The InChIKey is ASWKOTUOPISDTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34ClFN6O5/c1-44(2)20-18-41-35(47)24-11-9-23(10-12-24)28-5-3-6-30-29(28)17-19-45(34(30)36(48)43-27-15-13-25(14-16-27)38(50)51)37(49)26-21-42-46(22-26)32-8-4-7-31(39)33(32)40/h3-16,21-22,34H,17-20H2,1-2H3,(H,41,47)(H,43,48)(H,50,51).
What are the key properties of 4-[[2-[1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?
4-[[2-[1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid has a molecular weight of 709.18 g/mol, XLogP of 5.70, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid is sourced from PubChem (CID 86298356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).