(2R)-2-(diethylamino)-1-[(2S)-2-[[[(Z)-1-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,5-difluorophenyl]phenyl]-2-(methylideneamino)ethenyl]amino]methyl]pyrrolidin-1-yl]-2-phenylethanone

C51H60F2N8O2 — CID 143630140

About (2R)-2-(diethylamino)-1-[(2S)-2-[[[(Z)-1-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,5-difluorophenyl]phenyl]-2-(methylideneamino)ethenyl]amino]methyl]pyrrolidin-1-yl]-2-phenylethanone

(2R)-2-(diethylamino)-1-[(2S)-2-[[[(Z)-1-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,5-difluorophenyl]phenyl]-2-(methylideneamino)ethenyl]amino]methyl]pyrrolidin-1-yl]-2-phenylethanone (PubChem CID 143630140) has the molecular formula C51H60F2N8O2 and a molecular weight of 855.09 g/mol. Its IUPAC name is (2R)-2-(diethylamino)-1-[(2S)-2-[[[(Z)-1-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,5-difluorophenyl]phenyl]-2-(methylideneamino)ethenyl]amino]methyl]pyrrolidin-1-yl]-2-phenylethanone.

Molecular Properties

• Compound Name: (2R)-2-(diethylamino)-1-[(2S)-2-[[[(Z)-1-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,5-difluorophenyl]phenyl]-2-(methylideneamino)ethenyl]amino]methyl]pyrrolidin-1-yl]-2-phenylethanone
• PubChem CID: 143630140
• Molecular Formula: C51H60F2N8O2
• Molecular Weight: 855.09 g/mol
• Exact Mass: 854.48
• IUPAC Name: (2R)-2-(diethylamino)-1-[(2S)-2-[[[(Z)-1-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,5-difluorophenyl]phenyl]-2-(methylideneamino)ethenyl]amino]methyl]pyrrolidin-1-yl]-2-phenylethanone
• SMILES: C=N/C=C(\NC[C@@H]1CCCN1C(=O)[C@@H](c1ccccc1)N(CC)CC)c1ccc(-c2cc(F)c(-c3cnc([C@@H]4CCCN4C(=O)[C@@H](c4ccccc4)N(CC)CC)[nH]3)cc2F)cc1
• InChI: InChI=1S/C51H60F2N8O2/c1-6-58(7-2)47(37-18-12-10-13-19-37)50(62)60-28-16-22-39(60)32-55-44(33-54-5)36-26-24-35(25-27-36)40-30-43(53)41(31-42(40)52)45-34-56-49(57-45)46-23-17-29-61(46)51(63)48(59(8-3)9-4)38-20-14-11-15-21-38/h10-15,18-21,24-27,30-31,33-34,39,46-48,55H,5-9,16-17,22-23,28-29,32H2,1-4H3,(H,56,57)/b44-33-/t39-,46-,47+,48+/m0/s1
• InChIKey: QTLSNJXFUVBCRF-WOTXWDLESA-N
• XLogP: 9.43
• TPSA: 100.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	855.09
LogP ≤ 5	9.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(diethylamino)-1-[(2S)-2-[[[(Z)-1-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,5-difluorophenyl]phenyl]-2-(methylideneamino)ethenyl]amino]methyl]pyrrolidin-1-yl]-2-phenylethanone?

The IUPAC name of (2R)-2-(diethylamino)-1-[(2S)-2-[[[(Z)-1-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,5-difluorophenyl]phenyl]-2-(methylideneamino)ethenyl]amino]methyl]pyrrolidin-1-yl]-2-phenylethanone (CID 143630140) is (2R)-2-(diethylamino)-1-[(2S)-2-[[[(Z)-1-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,5-difluorophenyl]phenyl]-2-(methylideneamino)ethenyl]amino]methyl]pyrrolidin-1-yl]-2-phenylethanone.

What is the SMILES notation for (2R)-2-(diethylamino)-1-[(2S)-2-[[[(Z)-1-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,5-difluorophenyl]phenyl]-2-(methylideneamino)ethenyl]amino]methyl]pyrrolidin-1-yl]-2-phenylethanone?

The canonical SMILES for (2R)-2-(diethylamino)-1-[(2S)-2-[[[(Z)-1-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,5-difluorophenyl]phenyl]-2-(methylideneamino)ethenyl]amino]methyl]pyrrolidin-1-yl]-2-phenylethanone is C=N/C=C(\NC[C@@H]1CCCN1C(=O)[C@@H](c1ccccc1)N(CC)CC)c1ccc(-c2cc(F)c(-c3cnc([C@@H]4CCCN4C(=O)[C@@H](c4ccccc4)N(CC)CC)[nH]3)cc2F)cc1.

What is the InChIKey of (2R)-2-(diethylamino)-1-[(2S)-2-[[[(Z)-1-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,5-difluorophenyl]phenyl]-2-(methylideneamino)ethenyl]amino]methyl]pyrrolidin-1-yl]-2-phenylethanone?

The InChIKey is QTLSNJXFUVBCRF-WOTXWDLESA-N. The full InChI is InChI=1S/C51H60F2N8O2/c1-6-58(7-2)47(37-18-12-10-13-19-37)50(62)60-28-16-22-39(60)32-55-44(33-54-5)36-26-24-35(25-27-36)40-30-43(53)41(31-42(40)52)45-34-56-49(57-45)46-23-17-29-61(46)51(63)48(59(8-3)9-4)38-20-14-11-15-21-38/h10-15,18-21,24-27,30-31,33-34,39,46-48,55H,5-9,16-17,22-23,28-29,32H2,1-4H3,(H,56,57)/b44-33-/t39-,46-,47+,48+/m0/s1.

What are the key properties of (2R)-2-(diethylamino)-1-[(2S)-2-[[[(Z)-1-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,5-difluorophenyl]phenyl]-2-(methylideneamino)ethenyl]amino]methyl]pyrrolidin-1-yl]-2-phenylethanone?

(2R)-2-(diethylamino)-1-[(2S)-2-[[[(Z)-1-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,5-difluorophenyl]phenyl]-2-(methylideneamino)ethenyl]amino]methyl]pyrrolidin-1-yl]-2-phenylethanone has a molecular weight of 855.09 g/mol, XLogP of 9.43, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(diethylamino)-1-[(2S)-2-[[[(Z)-1-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,5-difluorophenyl]phenyl]-2-(methylideneamino)ethenyl]amino]methyl]pyrrolidin-1-yl]-2-phenylethanone is sourced from PubChem (CID 143630140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).