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

C29H24ClFN4O3 — CID 59429307

IUPAC4-[[(3R,3aR)-2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carbonyl]amino]butanoic acid
SMILESN#Cc1ccc(N2N=C3c4ccc(C(=O)NCCCC(=O)O)cc4CC[C@@H]3[C@@H]2c2ccc(F)cc2)cc1Cl
InChIInChI=1S/C29H24ClFN4O3/c30-25-15-22(10-5-20(25)16-32)35-28(17-3-8-21(31)9-4-17)24-12-6-18-14-19(7-11-23(18)27(24)34-35)29(38)33-13-1-2-26(36)37/h3-5,7-11,14-15,24,28H,1-2,6,12-13H2,(H,33,38)(H,36,37)/t24-,28-/m0/s1
InChIKeyAYPREASJXHUHRK-CUBQBAPOSA-N
MW530.99 g/mol
LogP5.47
Rot. Bonds7

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

4-[[(3R,3aR)-2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carbonyl]amino]butanoic acid (PubChem CID 59429307) has the molecular formula C29H24ClFN4O3 and a molecular weight of 530.99 g/mol. Its IUPAC name is 4-[[(3R,3aR)-2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[(3R,3aR)-2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carbonyl]amino]butanoic acid
PubChem CID59429307
Molecular FormulaC29H24ClFN4O3
Molecular Weight530.99 g/mol
Exact Mass530.15
IUPAC Name4-[[(3R,3aR)-2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carbonyl]amino]butanoic acid
SMILESN#Cc1ccc(N2N=C3c4ccc(C(=O)NCCCC(=O)O)cc4CC[C@@H]3[C@@H]2c2ccc(F)cc2)cc1Cl
InChIInChI=1S/C29H24ClFN4O3/c30-25-15-22(10-5-20(25)16-32)35-28(17-3-8-21(31)9-4-17)24-12-6-18-14-19(7-11-23(18)27(24)34-35)29(38)33-13-1-2-26(36)37/h3-5,7-11,14-15,24,28H,1-2,6,12-13H2,(H,33,38)(H,36,37)/t24-,28-/m0/s1
InChIKeyAYPREASJXHUHRK-CUBQBAPOSA-N
XLogP5.47
TPSA105.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.99
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3R,3aR)-2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carbonyl]amino]butanoic acid?
The IUPAC name of 4-[[(3R,3aR)-2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carbonyl]amino]butanoic acid (CID 59429307) is 4-[[(3R,3aR)-2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carbonyl]amino]butanoic acid.
What is the SMILES notation for 4-[[(3R,3aR)-2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carbonyl]amino]butanoic acid?
The canonical SMILES for 4-[[(3R,3aR)-2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carbonyl]amino]butanoic acid is N#Cc1ccc(N2N=C3c4ccc(C(=O)NCCCC(=O)O)cc4CC[C@@H]3[C@@H]2c2ccc(F)cc2)cc1Cl.
What is the InChIKey of 4-[[(3R,3aR)-2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carbonyl]amino]butanoic acid?
The InChIKey is AYPREASJXHUHRK-CUBQBAPOSA-N. The full InChI is InChI=1S/C29H24ClFN4O3/c30-25-15-22(10-5-20(25)16-32)35-28(17-3-8-21(31)9-4-17)24-12-6-18-14-19(7-11-23(18)27(24)34-35)29(38)33-13-1-2-26(36)37/h3-5,7-11,14-15,24,28H,1-2,6,12-13H2,(H,33,38)(H,36,37)/t24-,28-/m0/s1.
What are the key properties of 4-[[(3R,3aR)-2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carbonyl]amino]butanoic acid?
4-[[(3R,3aR)-2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carbonyl]amino]butanoic acid has a molecular weight of 530.99 g/mol, XLogP of 5.47, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R,3aR)-2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carbonyl]amino]butanoic acid is sourced from PubChem (CID 59429307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).