(2R)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-(2-fluorobenzoyl)pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone

C48H48FN5O2 — CID 147032407

About (2R)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-(2-fluorobenzoyl)pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone

(2R)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-(2-fluorobenzoyl)pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone (PubChem CID 147032407) has the molecular formula C48H48FN5O2 and a molecular weight of 745.94 g/mol. Its IUPAC name is (2R)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-(2-fluorobenzoyl)pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone.

Molecular Properties

• Compound Name: (2R)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-(2-fluorobenzoyl)pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone
• PubChem CID: 147032407
• Molecular Formula: C48H48FN5O2
• Molecular Weight: 745.94 g/mol
• Exact Mass: 745.38
• IUPAC Name: (2R)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-(2-fluorobenzoyl)pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone
• SMILES: O=C(c1ccccc1F)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5)N5CCCCC5)C4)cc3)cc2)C1
• InChI: InChI=1S/C48H48FN5O2/c49-41-14-6-5-13-40(41)47(55)53-27-9-15-44(53)42-29-38(31-50-42)35-21-17-33(18-22-35)34-19-23-36(24-20-34)39-30-43(51-32-39)45-16-10-28-54(45)48(56)46(37-11-3-1-4-12-37)52-25-7-2-8-26-52/h1,3-6,11-14,17-24,31-32,44-46H,2,7-10,15-16,25-30H2/t44-,45-,46+/m0/s1
• InChIKey: AXVWVXXXNLTBGG-WVUVGWLZSA-N
• XLogP: 9.39
• TPSA: 68.58 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.94
LogP ≤ 5	9.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-(2-fluorobenzoyl)pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone?

The IUPAC name of (2R)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-(2-fluorobenzoyl)pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone (CID 147032407) is (2R)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-(2-fluorobenzoyl)pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone.

What is the SMILES notation for (2R)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-(2-fluorobenzoyl)pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone?

The canonical SMILES for (2R)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-(2-fluorobenzoyl)pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone is O=C(c1ccccc1F)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5)N5CCCCC5)C4)cc3)cc2)C1.

What is the InChIKey of (2R)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-(2-fluorobenzoyl)pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone?

The InChIKey is AXVWVXXXNLTBGG-WVUVGWLZSA-N. The full InChI is InChI=1S/C48H48FN5O2/c49-41-14-6-5-13-40(41)47(55)53-27-9-15-44(53)42-29-38(31-50-42)35-21-17-33(18-22-35)34-19-23-36(24-20-34)39-30-43(51-32-39)45-16-10-28-54(45)48(56)46(37-11-3-1-4-12-37)52-25-7-2-8-26-52/h1,3-6,11-14,17-24,31-32,44-46H,2,7-10,15-16,25-30H2/t44-,45-,46+/m0/s1.

What are the key properties of (2R)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-(2-fluorobenzoyl)pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone?

(2R)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-(2-fluorobenzoyl)pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone has a molecular weight of 745.94 g/mol, XLogP of 9.39, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-(2-fluorobenzoyl)pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone is sourced from PubChem (CID 147032407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).