3-chloro-N-[(2R,3S)-3-fluoro-4-hydroxy-1-pyrimidin-2-ylbutan-2-yl]-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]benzamide

C25H21ClF2N4O2 — CID 147176505

About 3-chloro-N-[(2R,3S)-3-fluoro-4-hydroxy-1-pyrimidin-2-ylbutan-2-yl]-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]benzamide

3-chloro-N-[(2R,3S)-3-fluoro-4-hydroxy-1-pyrimidin-2-ylbutan-2-yl]-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]benzamide (PubChem CID 147176505) has the molecular formula C25H21ClF2N4O2 and a molecular weight of 482.92 g/mol. Its IUPAC name is 3-chloro-N-[(2R,3S)-3-fluoro-4-hydroxy-1-pyrimidin-2-ylbutan-2-yl]-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]benzamide.

Molecular Properties

• Compound Name: 3-chloro-N-[(2R,3S)-3-fluoro-4-hydroxy-1-pyrimidin-2-ylbutan-2-yl]-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]benzamide
• PubChem CID: 147176505
• Molecular Formula: C25H21ClF2N4O2
• Molecular Weight: 482.92 g/mol
• Exact Mass: 482.13
• IUPAC Name: 3-chloro-N-[(2R,3S)-3-fluoro-4-hydroxy-1-pyrimidin-2-ylbutan-2-yl]-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]benzamide
• SMILES: O=C(N[C@H](Cc1ncccn1)[C@H](F)CO)c1cccc(Cl)c1C1=NCC(c2ccc(F)cc2)=C1
• InChI: InChI=1S/C25H21ClF2N4O2/c26-19-4-1-3-18(24(19)22-11-16(13-31-22)15-5-7-17(27)8-6-15)25(34)32-21(20(28)14-33)12-23-29-9-2-10-30-23/h1-11,20-21,33H,12-14H2,(H,32,34)/t20-,21-/m1/s1
• InChIKey: BYTDZOOKPHYPGJ-NHCUHLMSSA-N
• XLogP: 3.83
• TPSA: 87.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.92
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(2R,3S)-3-fluoro-4-hydroxy-1-pyrimidin-2-ylbutan-2-yl]-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]benzamide?

The IUPAC name of 3-chloro-N-[(2R,3S)-3-fluoro-4-hydroxy-1-pyrimidin-2-ylbutan-2-yl]-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]benzamide (CID 147176505) is 3-chloro-N-[(2R,3S)-3-fluoro-4-hydroxy-1-pyrimidin-2-ylbutan-2-yl]-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]benzamide.

What is the SMILES notation for 3-chloro-N-[(2R,3S)-3-fluoro-4-hydroxy-1-pyrimidin-2-ylbutan-2-yl]-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]benzamide?

The canonical SMILES for 3-chloro-N-[(2R,3S)-3-fluoro-4-hydroxy-1-pyrimidin-2-ylbutan-2-yl]-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]benzamide is O=C(N[C@H](Cc1ncccn1)[C@H](F)CO)c1cccc(Cl)c1C1=NCC(c2ccc(F)cc2)=C1.

What is the InChIKey of 3-chloro-N-[(2R,3S)-3-fluoro-4-hydroxy-1-pyrimidin-2-ylbutan-2-yl]-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]benzamide?

The InChIKey is BYTDZOOKPHYPGJ-NHCUHLMSSA-N. The full InChI is InChI=1S/C25H21ClF2N4O2/c26-19-4-1-3-18(24(19)22-11-16(13-31-22)15-5-7-17(27)8-6-15)25(34)32-21(20(28)14-33)12-23-29-9-2-10-30-23/h1-11,20-21,33H,12-14H2,(H,32,34)/t20-,21-/m1/s1.

What are the key properties of 3-chloro-N-[(2R,3S)-3-fluoro-4-hydroxy-1-pyrimidin-2-ylbutan-2-yl]-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]benzamide?

3-chloro-N-[(2R,3S)-3-fluoro-4-hydroxy-1-pyrimidin-2-ylbutan-2-yl]-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]benzamide has a molecular weight of 482.92 g/mol, XLogP of 3.83, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[(2R,3S)-3-fluoro-4-hydroxy-1-pyrimidin-2-ylbutan-2-yl]-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]benzamide is sourced from PubChem (CID 147176505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).