(2R)-2-(diethylamino)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone

C49H55F3N10O2 — CID 59347669

About (2R)-2-(diethylamino)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone

(2R)-2-(diethylamino)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone (PubChem CID 59347669) has the molecular formula C49H55F3N10O2 and a molecular weight of 873.04 g/mol. Its IUPAC name is (2R)-2-(diethylamino)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone.

Molecular Properties

• Compound Name: (2R)-2-(diethylamino)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
• PubChem CID: 59347669
• Molecular Formula: C49H55F3N10O2
• Molecular Weight: 873.04 g/mol
• Exact Mass: 872.45
• IUPAC Name: (2R)-2-(diethylamino)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
• SMILES: CCN(CC)C(C(=O)N1CCC[C@H]1c1nc(-c2ccc(-c3ncc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5)N(CC)CC)[nH]4)cn3)cc2)c(C(F)(F)F)[nH]1)c1ccccc1
• InChI: InChI=1S/C49H55F3N10O2/c1-5-59(6-2)41(33-17-11-9-12-18-33)47(63)61-27-15-21-38(61)45-55-31-37(56-45)36-29-53-44(54-30-36)35-25-23-32(24-26-35)40-43(49(50,51)52)58-46(57-40)39-22-16-28-62(39)48(64)42(60(7-3)8-4)34-19-13-10-14-20-34/h9-14,17-20,23-26,29-31,38-39,41-42H,5-8,15-16,21-22,27-28H2,1-4H3,(H,55,56)(H,57,58)/t38-,39-,41+,42?/m0/s1
• InChIKey: XNVLITADNFXOOA-YOYQYGRZSA-N
• XLogP: 9.44
• TPSA: 130.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	873.04
LogP ≤ 5	9.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(diethylamino)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?

The IUPAC name of (2R)-2-(diethylamino)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone (CID 59347669) is (2R)-2-(diethylamino)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone.

What is the SMILES notation for (2R)-2-(diethylamino)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?

The canonical SMILES for (2R)-2-(diethylamino)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone is CCN(CC)C(C(=O)N1CCC[C@H]1c1nc(-c2ccc(-c3ncc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5)N(CC)CC)[nH]4)cn3)cc2)c(C(F)(F)F)[nH]1)c1ccccc1.

What is the InChIKey of (2R)-2-(diethylamino)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?

The InChIKey is XNVLITADNFXOOA-YOYQYGRZSA-N. The full InChI is InChI=1S/C49H55F3N10O2/c1-5-59(6-2)41(33-17-11-9-12-18-33)47(63)61-27-15-21-38(61)45-55-31-37(56-45)36-29-53-44(54-30-36)35-25-23-32(24-26-35)40-43(49(50,51)52)58-46(57-40)39-22-16-28-62(39)48(64)42(60(7-3)8-4)34-19-13-10-14-20-34/h9-14,17-20,23-26,29-31,38-39,41-42H,5-8,15-16,21-22,27-28H2,1-4H3,(H,55,56)(H,57,58)/t38-,39-,41+,42?/m0/s1.

What are the key properties of (2R)-2-(diethylamino)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?

(2R)-2-(diethylamino)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone has a molecular weight of 873.04 g/mol, XLogP of 9.44, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(diethylamino)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone is sourced from PubChem (CID 59347669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).