(2R)-2-(diethylamino)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4,4-difluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4,4-difluoropyrrolidin-1-yl]-2-phenylethanone

C51H55F4N7O2 — CID 58490454

About (2R)-2-(diethylamino)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4,4-difluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4,4-difluoropyrrolidin-1-yl]-2-phenylethanone

(2R)-2-(diethylamino)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4,4-difluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4,4-difluoropyrrolidin-1-yl]-2-phenylethanone (PubChem CID 58490454) has the molecular formula C51H55F4N7O2 and a molecular weight of 874.04 g/mol. Its IUPAC name is (2R)-2-(diethylamino)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4,4-difluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4,4-difluoropyrrolidin-1-yl]-2-phenylethanone.

Molecular Properties

• Compound Name: (2R)-2-(diethylamino)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4,4-difluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4,4-difluoropyrrolidin-1-yl]-2-phenylethanone
• PubChem CID: 58490454
• Molecular Formula: C51H55F4N7O2
• Molecular Weight: 874.04 g/mol
• Exact Mass: 873.44
• IUPAC Name: (2R)-2-(diethylamino)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4,4-difluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4,4-difluoropyrrolidin-1-yl]-2-phenylethanone
• SMILES: CCN(CC)[C@@H](C(=O)N1CC(F)(F)C[C@H]1C1=NC=C(c2ccc(-c3ccc(-c4cnc([C@@H]5CC(F)(F)CN5C(=O)[C@@H](c5ccccc5)N(CC)CC)[nH]4)cc3)cc2)C1)c1ccccc1
• InChI: InChI=1S/C51H55F4N7O2/c1-5-59(6-2)45(38-15-11-9-12-16-38)48(63)61-32-50(52,53)28-43(61)41-27-40(30-56-41)36-21-19-34(20-22-36)35-23-25-37(26-24-35)42-31-57-47(58-42)44-29-51(54,55)33-62(44)49(64)46(60(7-3)8-4)39-17-13-10-14-18-39/h9-26,30-31,43-46H,5-8,27-29,32-33H2,1-4H3,(H,57,58)/t43-,44-,45+,46+/m0/s1
• InChIKey: CMDNTVIIBVVBCW-LZCGGXSTSA-N
• XLogP: 10.24
• TPSA: 88.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	874.04
LogP ≤ 5	10.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(diethylamino)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4,4-difluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4,4-difluoropyrrolidin-1-yl]-2-phenylethanone?

The IUPAC name of (2R)-2-(diethylamino)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4,4-difluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4,4-difluoropyrrolidin-1-yl]-2-phenylethanone (CID 58490454) is (2R)-2-(diethylamino)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4,4-difluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4,4-difluoropyrrolidin-1-yl]-2-phenylethanone.

What is the SMILES notation for (2R)-2-(diethylamino)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4,4-difluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4,4-difluoropyrrolidin-1-yl]-2-phenylethanone?

The canonical SMILES for (2R)-2-(diethylamino)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4,4-difluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4,4-difluoropyrrolidin-1-yl]-2-phenylethanone is CCN(CC)[C@@H](C(=O)N1CC(F)(F)C[C@H]1C1=NC=C(c2ccc(-c3ccc(-c4cnc([C@@H]5CC(F)(F)CN5C(=O)[C@@H](c5ccccc5)N(CC)CC)[nH]4)cc3)cc2)C1)c1ccccc1.

What is the InChIKey of (2R)-2-(diethylamino)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4,4-difluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4,4-difluoropyrrolidin-1-yl]-2-phenylethanone?

The InChIKey is CMDNTVIIBVVBCW-LZCGGXSTSA-N. The full InChI is InChI=1S/C51H55F4N7O2/c1-5-59(6-2)45(38-15-11-9-12-16-38)48(63)61-32-50(52,53)28-43(61)41-27-40(30-56-41)36-21-19-34(20-22-36)35-23-25-37(26-24-35)42-31-57-47(58-42)44-29-51(54,55)33-62(44)49(64)46(60(7-3)8-4)39-17-13-10-14-18-39/h9-26,30-31,43-46H,5-8,27-29,32-33H2,1-4H3,(H,57,58)/t43-,44-,45+,46+/m0/s1.

What are the key properties of (2R)-2-(diethylamino)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4,4-difluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4,4-difluoropyrrolidin-1-yl]-2-phenylethanone?

(2R)-2-(diethylamino)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4,4-difluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4,4-difluoropyrrolidin-1-yl]-2-phenylethanone has a molecular weight of 874.04 g/mol, XLogP of 10.24, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(diethylamino)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4,4-difluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4,4-difluoropyrrolidin-1-yl]-2-phenylethanone is sourced from PubChem (CID 58490454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).