(3R)-7-bromo-3-methyl-5-[1,1,1-trifluoro-2-hydroxy-3-[(5-methoxy-3,4-dimethylidenecyclohexa-1,5-diene-1-carbonyl)amino]propan-2-yl]-2H-furo[2,3-c]pyridine-3-carboxamide

C22H21BrF3N3O5 — CID 164911460

About (3R)-7-bromo-3-methyl-5-[1,1,1-trifluoro-2-hydroxy-3-[(5-methoxy-3,4-dimethylidenecyclohexa-1,5-diene-1-carbonyl)amino]propan-2-yl]-2H-furo[2,3-c]pyridine-3-carboxamide

(3R)-7-bromo-3-methyl-5-[1,1,1-trifluoro-2-hydroxy-3-[(5-methoxy-3,4-dimethylidenecyclohexa-1,5-diene-1-carbonyl)amino]propan-2-yl]-2H-furo[2,3-c]pyridine-3-carboxamide (PubChem CID 164911460) has the molecular formula C22H21BrF3N3O5 and a molecular weight of 544.32 g/mol. Its IUPAC name is (3R)-7-bromo-3-methyl-5-[1,1,1-trifluoro-2-hydroxy-3-[(5-methoxy-3,4-dimethylidenecyclohexa-1,5-diene-1-carbonyl)amino]propan-2-yl]-2H-furo[2,3-c]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-7-bromo-3-methyl-5-[1,1,1-trifluoro-2-hydroxy-3-[(5-methoxy-3,4-dimethylidenecyclohexa-1,5-diene-1-carbonyl)amino]propan-2-yl]-2H-furo[2,3-c]pyridine-3-carboxamide
• PubChem CID: 164911460
• Molecular Formula: C22H21BrF3N3O5
• Molecular Weight: 544.32 g/mol
• Exact Mass: 543.06
• IUPAC Name: (3R)-7-bromo-3-methyl-5-[1,1,1-trifluoro-2-hydroxy-3-[(5-methoxy-3,4-dimethylidenecyclohexa-1,5-diene-1-carbonyl)amino]propan-2-yl]-2H-furo[2,3-c]pyridine-3-carboxamide
• SMILES: C=c1cc(C(=O)NCC(O)(c2cc3c(c(Br)n2)OC[C@]3(C)C(N)=O)C(F)(F)F)cc(OC)c1=C
• InChI: InChI=1S/C22H21BrF3N3O5/c1-10-5-12(6-14(33-4)11(10)2)18(30)28-8-21(32,22(24,25)26)15-7-13-16(17(23)29-15)34-9-20(13,3)19(27)31/h5-7,32H,1-2,8-9H2,3-4H3,(H2,27,31)(H,28,30)/t20-,21?/m0/s1
• InChIKey: YZQSWJJNZGHBNC-BGERDNNASA-N
• XLogP: 0.99
• TPSA: 123.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.32
LogP ≤ 5	0.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-7-bromo-3-methyl-5-[1,1,1-trifluoro-2-hydroxy-3-[(5-methoxy-3,4-dimethylidenecyclohexa-1,5-diene-1-carbonyl)amino]propan-2-yl]-2H-furo[2,3-c]pyridine-3-carboxamide?

The IUPAC name of (3R)-7-bromo-3-methyl-5-[1,1,1-trifluoro-2-hydroxy-3-[(5-methoxy-3,4-dimethylidenecyclohexa-1,5-diene-1-carbonyl)amino]propan-2-yl]-2H-furo[2,3-c]pyridine-3-carboxamide (CID 164911460) is (3R)-7-bromo-3-methyl-5-[1,1,1-trifluoro-2-hydroxy-3-[(5-methoxy-3,4-dimethylidenecyclohexa-1,5-diene-1-carbonyl)amino]propan-2-yl]-2H-furo[2,3-c]pyridine-3-carboxamide.

What is the SMILES notation for (3R)-7-bromo-3-methyl-5-[1,1,1-trifluoro-2-hydroxy-3-[(5-methoxy-3,4-dimethylidenecyclohexa-1,5-diene-1-carbonyl)amino]propan-2-yl]-2H-furo[2,3-c]pyridine-3-carboxamide?

The canonical SMILES for (3R)-7-bromo-3-methyl-5-[1,1,1-trifluoro-2-hydroxy-3-[(5-methoxy-3,4-dimethylidenecyclohexa-1,5-diene-1-carbonyl)amino]propan-2-yl]-2H-furo[2,3-c]pyridine-3-carboxamide is C=c1cc(C(=O)NCC(O)(c2cc3c(c(Br)n2)OC[C@]3(C)C(N)=O)C(F)(F)F)cc(OC)c1=C.

What is the InChIKey of (3R)-7-bromo-3-methyl-5-[1,1,1-trifluoro-2-hydroxy-3-[(5-methoxy-3,4-dimethylidenecyclohexa-1,5-diene-1-carbonyl)amino]propan-2-yl]-2H-furo[2,3-c]pyridine-3-carboxamide?

The InChIKey is YZQSWJJNZGHBNC-BGERDNNASA-N. The full InChI is InChI=1S/C22H21BrF3N3O5/c1-10-5-12(6-14(33-4)11(10)2)18(30)28-8-21(32,22(24,25)26)15-7-13-16(17(23)29-15)34-9-20(13,3)19(27)31/h5-7,32H,1-2,8-9H2,3-4H3,(H2,27,31)(H,28,30)/t20-,21?/m0/s1.

What are the key properties of (3R)-7-bromo-3-methyl-5-[1,1,1-trifluoro-2-hydroxy-3-[(5-methoxy-3,4-dimethylidenecyclohexa-1,5-diene-1-carbonyl)amino]propan-2-yl]-2H-furo[2,3-c]pyridine-3-carboxamide?

(3R)-7-bromo-3-methyl-5-[1,1,1-trifluoro-2-hydroxy-3-[(5-methoxy-3,4-dimethylidenecyclohexa-1,5-diene-1-carbonyl)amino]propan-2-yl]-2H-furo[2,3-c]pyridine-3-carboxamide has a molecular weight of 544.32 g/mol, XLogP of 0.99, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-7-bromo-3-methyl-5-[1,1,1-trifluoro-2-hydroxy-3-[(5-methoxy-3,4-dimethylidenecyclohexa-1,5-diene-1-carbonyl)amino]propan-2-yl]-2H-furo[2,3-c]pyridine-3-carboxamide is sourced from PubChem (CID 164911460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).