(3R)-7-(4-fluorophenyl)-5-[(2S)-2-hydroxy-1-(isoquinoline-7-carbonylamino)propan-2-yl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide

C28H25FN4O4 — CID 167660310

About (3R)-7-(4-fluorophenyl)-5-[(2S)-2-hydroxy-1-(isoquinoline-7-carbonylamino)propan-2-yl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide

(3R)-7-(4-fluorophenyl)-5-[(2S)-2-hydroxy-1-(isoquinoline-7-carbonylamino)propan-2-yl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide (PubChem CID 167660310) has the molecular formula C28H25FN4O4 and a molecular weight of 500.53 g/mol. Its IUPAC name is (3R)-7-(4-fluorophenyl)-5-[(2S)-2-hydroxy-1-(isoquinoline-7-carbonylamino)propan-2-yl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-7-(4-fluorophenyl)-5-[(2S)-2-hydroxy-1-(isoquinoline-7-carbonylamino)propan-2-yl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
• PubChem CID: 167660310
• Molecular Formula: C28H25FN4O4
• Molecular Weight: 500.53 g/mol
• Exact Mass: 500.19
• IUPAC Name: (3R)-7-(4-fluorophenyl)-5-[(2S)-2-hydroxy-1-(isoquinoline-7-carbonylamino)propan-2-yl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
• SMILES: C[C@](O)(CNC(=O)c1ccc2ccncc2c1)c1cc2c(c(-c3ccc(F)cc3)n1)OC[C@]2(C)C(N)=O
• InChI: InChI=1S/C28H25FN4O4/c1-27(26(30)35)15-37-24-21(27)12-22(33-23(24)17-5-7-20(29)8-6-17)28(2,36)14-32-25(34)18-4-3-16-9-10-31-13-19(16)11-18/h3-13,36H,14-15H2,1-2H3,(H2,30,35)(H,32,34)/t27-,28-/m0/s1
• InChIKey: RVYIQJWKWLMSPY-NSOVKSMOSA-N
• XLogP: 3.21
• TPSA: 127.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.53
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R)-7-(4-fluorophenyl)-5-[(2S)-2-hydroxy-1-(isoquinoline-7-carbonylamino)propan-2-yl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide?

The IUPAC name of (3R)-7-(4-fluorophenyl)-5-[(2S)-2-hydroxy-1-(isoquinoline-7-carbonylamino)propan-2-yl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide (CID 167660310) is (3R)-7-(4-fluorophenyl)-5-[(2S)-2-hydroxy-1-(isoquinoline-7-carbonylamino)propan-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-1-(isoquinoline-7-carbonylamino)propan-2-yl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide?

The canonical SMILES for (3R)-7-(4-fluorophenyl)-5-[(2S)-2-hydroxy-1-(isoquinoline-7-carbonylamino)propan-2-yl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide is C[C@](O)(CNC(=O)c1ccc2ccncc2c1)c1cc2c(c(-c3ccc(F)cc3)n1)OC[C@]2(C)C(N)=O.

What is the InChIKey of (3R)-7-(4-fluorophenyl)-5-[(2S)-2-hydroxy-1-(isoquinoline-7-carbonylamino)propan-2-yl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide?

The InChIKey is RVYIQJWKWLMSPY-NSOVKSMOSA-N. The full InChI is InChI=1S/C28H25FN4O4/c1-27(26(30)35)15-37-24-21(27)12-22(33-23(24)17-5-7-20(29)8-6-17)28(2,36)14-32-25(34)18-4-3-16-9-10-31-13-19(16)11-18/h3-13,36H,14-15H2,1-2H3,(H2,30,35)(H,32,34)/t27-,28-/m0/s1.

What are the key properties of (3R)-7-(4-fluorophenyl)-5-[(2S)-2-hydroxy-1-(isoquinoline-7-carbonylamino)propan-2-yl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide?

(3R)-7-(4-fluorophenyl)-5-[(2S)-2-hydroxy-1-(isoquinoline-7-carbonylamino)propan-2-yl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide has a molecular weight of 500.53 g/mol, XLogP of 3.21, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-7-(4-fluorophenyl)-5-[(2S)-2-hydroxy-1-(isoquinoline-7-carbonylamino)propan-2-yl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide is sourced from PubChem (CID 167660310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).