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

C30H26ClFN4O3 — CID 59429417

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

5-[[(3R,3aR)-2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carbonyl]amino]pentanoic acid (PubChem CID 59429417) has the molecular formula C30H26ClFN4O3 and a molecular weight of 545.01 g/mol. Its IUPAC name is 5-[[(3R,3aR)-2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carbonyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: 5-[[(3R,3aR)-2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carbonyl]amino]pentanoic acid
• PubChem CID: 59429417
• Molecular Formula: C30H26ClFN4O3
• Molecular Weight: 545.01 g/mol
• Exact Mass: 544.17
• IUPAC Name: 5-[[(3R,3aR)-2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carbonyl]amino]pentanoic acid
• SMILES: N#Cc1ccc(N2N=C3c4ccc(C(=O)NCCCCC(=O)O)cc4CC[C@@H]3[C@@H]2c2ccc(F)cc2)cc1Cl
• InChI: InChI=1S/C30H26ClFN4O3/c31-26-16-23(11-6-21(26)17-33)36-29(18-4-9-22(32)10-5-18)25-13-7-19-15-20(8-12-24(19)28(25)35-36)30(39)34-14-2-1-3-27(37)38/h4-6,8-12,15-16,25,29H,1-3,7,13-14H2,(H,34,39)(H,37,38)/t25-,29-/m0/s1
• InChIKey: PZJKBMLOQAUADN-SVEHJYQDSA-N
• XLogP: 5.86
• TPSA: 105.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.01
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[(3R,3aR)-2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carbonyl]amino]pentanoic acid?

The IUPAC name of 5-[[(3R,3aR)-2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carbonyl]amino]pentanoic acid (CID 59429417) is 5-[[(3R,3aR)-2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carbonyl]amino]pentanoic acid.

What is the SMILES notation for 5-[[(3R,3aR)-2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carbonyl]amino]pentanoic acid?

The canonical SMILES for 5-[[(3R,3aR)-2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carbonyl]amino]pentanoic acid is N#Cc1ccc(N2N=C3c4ccc(C(=O)NCCCCC(=O)O)cc4CC[C@@H]3[C@@H]2c2ccc(F)cc2)cc1Cl.

What is the InChIKey of 5-[[(3R,3aR)-2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carbonyl]amino]pentanoic acid?

The InChIKey is PZJKBMLOQAUADN-SVEHJYQDSA-N. The full InChI is InChI=1S/C30H26ClFN4O3/c31-26-16-23(11-6-21(26)17-33)36-29(18-4-9-22(32)10-5-18)25-13-7-19-15-20(8-12-24(19)28(25)35-36)30(39)34-14-2-1-3-27(37)38/h4-6,8-12,15-16,25,29H,1-3,7,13-14H2,(H,34,39)(H,37,38)/t25-,29-/m0/s1.

What are the key properties of 5-[[(3R,3aR)-2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carbonyl]amino]pentanoic acid?

5-[[(3R,3aR)-2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carbonyl]amino]pentanoic acid has a molecular weight of 545.01 g/mol, XLogP of 5.86, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(3R,3aR)-2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 59429417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).