[(3S)-5-[[6-chloro-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-2,2-dimethyl-3-[[4-(trifluoromethyl)phenyl]methyl]hexan-3-yl]carbamic acid

C30H32ClF3N4O3 — CID 87709032

About [(3S)-5-[[6-chloro-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-2,2-dimethyl-3-[[4-(trifluoromethyl)phenyl]methyl]hexan-3-yl]carbamic acid

[(3S)-5-[[6-chloro-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-2,2-dimethyl-3-[[4-(trifluoromethyl)phenyl]methyl]hexan-3-yl]carbamic acid (PubChem CID 87709032) has the molecular formula C30H32ClF3N4O3 and a molecular weight of 589.06 g/mol. Its IUPAC name is [(3S)-5-[[6-chloro-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-2,2-dimethyl-3-[[4-(trifluoromethyl)phenyl]methyl]hexan-3-yl]carbamic acid.

Molecular Properties

• Compound Name: [(3S)-5-[[6-chloro-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-2,2-dimethyl-3-[[4-(trifluoromethyl)phenyl]methyl]hexan-3-yl]carbamic acid
• PubChem CID: 87709032
• Molecular Formula: C30H32ClF3N4O3
• Molecular Weight: 589.06 g/mol
• Exact Mass: 588.21
• IUPAC Name: [(3S)-5-[[6-chloro-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-2,2-dimethyl-3-[[4-(trifluoromethyl)phenyl]methyl]hexan-3-yl]carbamic acid
• SMILES: Cc1[nH]nc2ccc(-c3cc(OC(C)C[C@](Cc4ccc(C(F)(F)F)cc4)(NC(=O)O)C(C)(C)C)cnc3Cl)cc12
• InChI: InChI=1S/C30H32ClF3N4O3/c1-17(41-22-13-24(26(31)35-16-22)20-8-11-25-23(12-20)18(2)37-38-25)14-29(28(3,4)5,36-27(39)40)15-19-6-9-21(10-7-19)30(32,33)34/h6-13,16-17,36H,14-15H2,1-5H3,(H,37,38)(H,39,40)/t17?,29-/m1/s1
• InChIKey: CYHIBPKKDOPJCQ-SNIQBREISA-N
• XLogP: 8.06
• TPSA: 100.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.06
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S)-5-[[6-chloro-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-2,2-dimethyl-3-[[4-(trifluoromethyl)phenyl]methyl]hexan-3-yl]carbamic acid?

The IUPAC name of [(3S)-5-[[6-chloro-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-2,2-dimethyl-3-[[4-(trifluoromethyl)phenyl]methyl]hexan-3-yl]carbamic acid (CID 87709032) is [(3S)-5-[[6-chloro-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-2,2-dimethyl-3-[[4-(trifluoromethyl)phenyl]methyl]hexan-3-yl]carbamic acid.

What is the SMILES notation for [(3S)-5-[[6-chloro-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-2,2-dimethyl-3-[[4-(trifluoromethyl)phenyl]methyl]hexan-3-yl]carbamic acid?

The canonical SMILES for [(3S)-5-[[6-chloro-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-2,2-dimethyl-3-[[4-(trifluoromethyl)phenyl]methyl]hexan-3-yl]carbamic acid is Cc1[nH]nc2ccc(-c3cc(OC(C)C[C@](Cc4ccc(C(F)(F)F)cc4)(NC(=O)O)C(C)(C)C)cnc3Cl)cc12.

What is the InChIKey of [(3S)-5-[[6-chloro-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-2,2-dimethyl-3-[[4-(trifluoromethyl)phenyl]methyl]hexan-3-yl]carbamic acid?

The InChIKey is CYHIBPKKDOPJCQ-SNIQBREISA-N. The full InChI is InChI=1S/C30H32ClF3N4O3/c1-17(41-22-13-24(26(31)35-16-22)20-8-11-25-23(12-20)18(2)37-38-25)14-29(28(3,4)5,36-27(39)40)15-19-6-9-21(10-7-19)30(32,33)34/h6-13,16-17,36H,14-15H2,1-5H3,(H,37,38)(H,39,40)/t17?,29-/m1/s1.

What are the key properties of [(3S)-5-[[6-chloro-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-2,2-dimethyl-3-[[4-(trifluoromethyl)phenyl]methyl]hexan-3-yl]carbamic acid?

[(3S)-5-[[6-chloro-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-2,2-dimethyl-3-[[4-(trifluoromethyl)phenyl]methyl]hexan-3-yl]carbamic acid has a molecular weight of 589.06 g/mol, XLogP of 8.06, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-5-[[6-chloro-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-2,2-dimethyl-3-[[4-(trifluoromethyl)phenyl]methyl]hexan-3-yl]carbamic acid is sourced from PubChem (CID 87709032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).