(3R)-7-(4-fluorophenyl)-5-[(2S)-2-hydroxy-5-[3-methoxy-4-(4-piperidin-1-ylbutoxy)phenyl]-5-oxopentan-2-yl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide

C36H44FN3O6 — CID 167681250

About (3R)-7-(4-fluorophenyl)-5-[(2S)-2-hydroxy-5-[3-methoxy-4-(4-piperidin-1-ylbutoxy)phenyl]-5-oxopentan-2-yl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide

(3R)-7-(4-fluorophenyl)-5-[(2S)-2-hydroxy-5-[3-methoxy-4-(4-piperidin-1-ylbutoxy)phenyl]-5-oxopentan-2-yl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide (PubChem CID 167681250) has the molecular formula C36H44FN3O6 and a molecular weight of 633.76 g/mol. Its IUPAC name is (3R)-7-(4-fluorophenyl)-5-[(2S)-2-hydroxy-5-[3-methoxy-4-(4-piperidin-1-ylbutoxy)phenyl]-5-oxopentan-2-yl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-7-(4-fluorophenyl)-5-[(2S)-2-hydroxy-5-[3-methoxy-4-(4-piperidin-1-ylbutoxy)phenyl]-5-oxopentan-2-yl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
• PubChem CID: 167681250
• Molecular Formula: C36H44FN3O6
• Molecular Weight: 633.76 g/mol
• Exact Mass: 633.32
• IUPAC Name: (3R)-7-(4-fluorophenyl)-5-[(2S)-2-hydroxy-5-[3-methoxy-4-(4-piperidin-1-ylbutoxy)phenyl]-5-oxopentan-2-yl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
• SMILES: COc1cc(C(=O)CC[C@](C)(O)c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@]3(C)C(N)=O)ccc1OCCCCN1CCCCC1
• InChI: InChI=1S/C36H44FN3O6/c1-35(34(38)42)23-46-33-27(35)22-31(39-32(33)24-9-12-26(37)13-10-24)36(2,43)16-15-28(41)25-11-14-29(30(21-25)44-3)45-20-8-7-19-40-17-5-4-6-18-40/h9-14,21-22,43H,4-8,15-20,23H2,1-3H3,(H2,38,42)/t35-,36-/m0/s1
• InChIKey: VOQBOKHORNVTCK-ZPGRZCPFSA-N
• XLogP: 5.55
• TPSA: 124.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.76
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-7-(4-fluorophenyl)-5-[(2S)-2-hydroxy-5-[3-methoxy-4-(4-piperidin-1-ylbutoxy)phenyl]-5-oxopentan-2-yl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide?

The IUPAC name of (3R)-7-(4-fluorophenyl)-5-[(2S)-2-hydroxy-5-[3-methoxy-4-(4-piperidin-1-ylbutoxy)phenyl]-5-oxopentan-2-yl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide (CID 167681250) is (3R)-7-(4-fluorophenyl)-5-[(2S)-2-hydroxy-5-[3-methoxy-4-(4-piperidin-1-ylbutoxy)phenyl]-5-oxopentan-2-yl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide.

What is the SMILES notation for (3R)-7-(4-fluorophenyl)-5-[(2S)-2-hydroxy-5-[3-methoxy-4-(4-piperidin-1-ylbutoxy)phenyl]-5-oxopentan-2-yl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide?

The canonical SMILES for (3R)-7-(4-fluorophenyl)-5-[(2S)-2-hydroxy-5-[3-methoxy-4-(4-piperidin-1-ylbutoxy)phenyl]-5-oxopentan-2-yl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide is COc1cc(C(=O)CC[C@](C)(O)c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@]3(C)C(N)=O)ccc1OCCCCN1CCCCC1.

What is the InChIKey of (3R)-7-(4-fluorophenyl)-5-[(2S)-2-hydroxy-5-[3-methoxy-4-(4-piperidin-1-ylbutoxy)phenyl]-5-oxopentan-2-yl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide?

The InChIKey is VOQBOKHORNVTCK-ZPGRZCPFSA-N. The full InChI is InChI=1S/C36H44FN3O6/c1-35(34(38)42)23-46-33-27(35)22-31(39-32(33)24-9-12-26(37)13-10-24)36(2,43)16-15-28(41)25-11-14-29(30(21-25)44-3)45-20-8-7-19-40-17-5-4-6-18-40/h9-14,21-22,43H,4-8,15-20,23H2,1-3H3,(H2,38,42)/t35-,36-/m0/s1.

What are the key properties of (3R)-7-(4-fluorophenyl)-5-[(2S)-2-hydroxy-5-[3-methoxy-4-(4-piperidin-1-ylbutoxy)phenyl]-5-oxopentan-2-yl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide?

(3R)-7-(4-fluorophenyl)-5-[(2S)-2-hydroxy-5-[3-methoxy-4-(4-piperidin-1-ylbutoxy)phenyl]-5-oxopentan-2-yl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide has a molecular weight of 633.76 g/mol, XLogP of 5.55, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-7-(4-fluorophenyl)-5-[(2S)-2-hydroxy-5-[3-methoxy-4-(4-piperidin-1-ylbutoxy)phenyl]-5-oxopentan-2-yl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide is sourced from PubChem (CID 167681250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).