(3R)-3-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]-4-methylpentanoic acid

C31H37ClFN3O5 — CID 134296758

About (3R)-3-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]-4-methylpentanoic acid

(3R)-3-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]-4-methylpentanoic acid (PubChem CID 134296758) has the molecular formula C31H37ClFN3O5 and a molecular weight of 586.10 g/mol. Its IUPAC name is (3R)-3-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: (3R)-3-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]-4-methylpentanoic acid
• PubChem CID: 134296758
• Molecular Formula: C31H37ClFN3O5
• Molecular Weight: 586.10 g/mol
• Exact Mass: 585.24
• IUPAC Name: (3R)-3-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]-4-methylpentanoic acid
• SMILES: CC(C)[C@@H](CC(=O)O)C(=O)N1CCN(C(=O)c2cc3nc(-c4ccc(Cl)c(F)c4)cc(C(C)(C)C)c3o2)C(C)(C)C1
• InChI: InChI=1S/C31H37ClFN3O5/c1-17(2)19(13-26(37)38)28(39)35-10-11-36(31(6,7)16-35)29(40)25-15-24-27(41-25)20(30(3,4)5)14-23(34-24)18-8-9-21(32)22(33)12-18/h8-9,12,14-15,17,19H,10-11,13,16H2,1-7H3,(H,37,38)/t19-/m1/s1
• InChIKey: SHDFNUDQLWNBOU-LJQANCHMSA-N
• XLogP: 6.39
• TPSA: 103.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.10
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]-4-methylpentanoic acid?

The IUPAC name of (3R)-3-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]-4-methylpentanoic acid (CID 134296758) is (3R)-3-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]-4-methylpentanoic acid.

What is the SMILES notation for (3R)-3-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]-4-methylpentanoic acid?

The canonical SMILES for (3R)-3-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]-4-methylpentanoic acid is CC(C)[C@@H](CC(=O)O)C(=O)N1CCN(C(=O)c2cc3nc(-c4ccc(Cl)c(F)c4)cc(C(C)(C)C)c3o2)C(C)(C)C1.

What is the InChIKey of (3R)-3-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]-4-methylpentanoic acid?

The InChIKey is SHDFNUDQLWNBOU-LJQANCHMSA-N. The full InChI is InChI=1S/C31H37ClFN3O5/c1-17(2)19(13-26(37)38)28(39)35-10-11-36(31(6,7)16-35)29(40)25-15-24-27(41-25)20(30(3,4)5)14-23(34-24)18-8-9-21(32)22(33)12-18/h8-9,12,14-15,17,19H,10-11,13,16H2,1-7H3,(H,37,38)/t19-/m1/s1.

What are the key properties of (3R)-3-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]-4-methylpentanoic acid?

(3R)-3-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]-4-methylpentanoic acid has a molecular weight of 586.10 g/mol, XLogP of 6.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]-4-methylpentanoic acid is sourced from PubChem (CID 134296758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).