5-(4-fluorophenyl)-1-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-4-(2-methoxypyrimidin-4-yl)-N-phenyl-2-propan-2-ylpyrrole-3-carboxamide

C32H33FN4O5 — CID 11584997

About 5-(4-fluorophenyl)-1-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-4-(2-methoxypyrimidin-4-yl)-N-phenyl-2-propan-2-ylpyrrole-3-carboxamide

5-(4-fluorophenyl)-1-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-4-(2-methoxypyrimidin-4-yl)-N-phenyl-2-propan-2-ylpyrrole-3-carboxamide (PubChem CID 11584997) has the molecular formula C32H33FN4O5 and a molecular weight of 572.64 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-1-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-4-(2-methoxypyrimidin-4-yl)-N-phenyl-2-propan-2-ylpyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 5-(4-fluorophenyl)-1-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-4-(2-methoxypyrimidin-4-yl)-N-phenyl-2-propan-2-ylpyrrole-3-carboxamide
• PubChem CID: 11584997
• Molecular Formula: C32H33FN4O5
• Molecular Weight: 572.64 g/mol
• Exact Mass: 572.24
• IUPAC Name: 5-(4-fluorophenyl)-1-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-4-(2-methoxypyrimidin-4-yl)-N-phenyl-2-propan-2-ylpyrrole-3-carboxamide
• SMILES: COc1nccc(-c2c(C(=O)Nc3ccccc3)c(C(C)C)n(CC[C@@H]3C[C@@H](O)CC(=O)O3)c2-c2ccc(F)cc2)n1
• InChI: InChI=1S/C32H33FN4O5/c1-19(2)29-28(31(40)35-22-7-5-4-6-8-22)27(25-13-15-34-32(36-25)41-3)30(20-9-11-21(33)12-10-20)37(29)16-14-24-17-23(38)18-26(39)42-24/h4-13,15,19,23-24,38H,14,16-18H2,1-3H3,(H,35,40)/t23-,24-/m1/s1
• InChIKey: XKRIAVQATUQZEK-DNQXCXABSA-N
• XLogP: 5.59
• TPSA: 115.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.64
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-1-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-4-(2-methoxypyrimidin-4-yl)-N-phenyl-2-propan-2-ylpyrrole-3-carboxamide?

The IUPAC name of 5-(4-fluorophenyl)-1-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-4-(2-methoxypyrimidin-4-yl)-N-phenyl-2-propan-2-ylpyrrole-3-carboxamide (CID 11584997) is 5-(4-fluorophenyl)-1-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-4-(2-methoxypyrimidin-4-yl)-N-phenyl-2-propan-2-ylpyrrole-3-carboxamide.

What is the SMILES notation for 5-(4-fluorophenyl)-1-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-4-(2-methoxypyrimidin-4-yl)-N-phenyl-2-propan-2-ylpyrrole-3-carboxamide?

The canonical SMILES for 5-(4-fluorophenyl)-1-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-4-(2-methoxypyrimidin-4-yl)-N-phenyl-2-propan-2-ylpyrrole-3-carboxamide is COc1nccc(-c2c(C(=O)Nc3ccccc3)c(C(C)C)n(CC[C@@H]3C[C@@H](O)CC(=O)O3)c2-c2ccc(F)cc2)n1.

What is the InChIKey of 5-(4-fluorophenyl)-1-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-4-(2-methoxypyrimidin-4-yl)-N-phenyl-2-propan-2-ylpyrrole-3-carboxamide?

The InChIKey is XKRIAVQATUQZEK-DNQXCXABSA-N. The full InChI is InChI=1S/C32H33FN4O5/c1-19(2)29-28(31(40)35-22-7-5-4-6-8-22)27(25-13-15-34-32(36-25)41-3)30(20-9-11-21(33)12-10-20)37(29)16-14-24-17-23(38)18-26(39)42-24/h4-13,15,19,23-24,38H,14,16-18H2,1-3H3,(H,35,40)/t23-,24-/m1/s1.

What are the key properties of 5-(4-fluorophenyl)-1-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-4-(2-methoxypyrimidin-4-yl)-N-phenyl-2-propan-2-ylpyrrole-3-carboxamide?

5-(4-fluorophenyl)-1-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-4-(2-methoxypyrimidin-4-yl)-N-phenyl-2-propan-2-ylpyrrole-3-carboxamide has a molecular weight of 572.64 g/mol, XLogP of 5.59, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-fluorophenyl)-1-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-4-(2-methoxypyrimidin-4-yl)-N-phenyl-2-propan-2-ylpyrrole-3-carboxamide is sourced from PubChem (CID 11584997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).