6-[[2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carbonyl]amino]hexanoic acid

C31H28ClFN4O3 — CID 68800735

IUPAC6-[[2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carbonyl]amino]hexanoic acid
SMILESN#Cc1ccc(N2N=C3c4ccc(C(=O)NCCCCCC(=O)O)cc4CCC3C2c2ccc(F)cc2)cc1Cl
InChIInChI=1S/C31H28ClFN4O3/c32-27-17-24(12-7-22(27)18-34)37-30(19-5-10-23(33)11-6-19)26-14-8-20-16-21(9-13-25(20)29(26)36-37)31(40)35-15-3-1-2-4-28(38)39/h5-7,9-13,16-17,26,30H,1-4,8,14-15H2,(H,35,40)(H,38,39)
InChIKeyCWLSDJQDRSFOHP-UHFFFAOYSA-N
MW559.04 g/mol
LogP6.25
Rot. Bonds9

About 6-[[2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carbonyl]amino]hexanoic acid

6-[[2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carbonyl]amino]hexanoic acid (PubChem CID 68800735) has the molecular formula C31H28ClFN4O3 and a molecular weight of 559.04 g/mol. Its IUPAC name is 6-[[2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carbonyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carbonyl]amino]hexanoic acid
PubChem CID68800735
Molecular FormulaC31H28ClFN4O3
Molecular Weight559.04 g/mol
Exact Mass558.18
IUPAC Name6-[[2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carbonyl]amino]hexanoic acid
SMILESN#Cc1ccc(N2N=C3c4ccc(C(=O)NCCCCCC(=O)O)cc4CCC3C2c2ccc(F)cc2)cc1Cl
InChIInChI=1S/C31H28ClFN4O3/c32-27-17-24(12-7-22(27)18-34)37-30(19-5-10-23(33)11-6-19)26-14-8-20-16-21(9-13-25(20)29(26)36-37)31(40)35-15-3-1-2-4-28(38)39/h5-7,9-13,16-17,26,30H,1-4,8,14-15H2,(H,35,40)(H,38,39)
InChIKeyCWLSDJQDRSFOHP-UHFFFAOYSA-N
XLogP6.25
TPSA105.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.04
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carbonyl]amino]hexanoic acid?
The IUPAC name of 6-[[2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carbonyl]amino]hexanoic acid (CID 68800735) is 6-[[2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carbonyl]amino]hexanoic acid.
What is the SMILES notation for 6-[[2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carbonyl]amino]hexanoic acid?
The canonical SMILES for 6-[[2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carbonyl]amino]hexanoic acid is N#Cc1ccc(N2N=C3c4ccc(C(=O)NCCCCCC(=O)O)cc4CCC3C2c2ccc(F)cc2)cc1Cl.
What is the InChIKey of 6-[[2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carbonyl]amino]hexanoic acid?
The InChIKey is CWLSDJQDRSFOHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClFN4O3/c32-27-17-24(12-7-22(27)18-34)37-30(19-5-10-23(33)11-6-19)26-14-8-20-16-21(9-13-25(20)29(26)36-37)31(40)35-15-3-1-2-4-28(38)39/h5-7,9-13,16-17,26,30H,1-4,8,14-15H2,(H,35,40)(H,38,39).
What are the key properties of 6-[[2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carbonyl]amino]hexanoic acid?
6-[[2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carbonyl]amino]hexanoic acid has a molecular weight of 559.04 g/mol, XLogP of 6.25, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carbonyl]amino]hexanoic acid is sourced from PubChem (CID 68800735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).