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

C50H54F4N8O2 — CID 59668705

IUPAC(2R)-2-(diethylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4,4-difluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-2-phenylethanone
SMILESCCN(CC)[C@@H](C(=O)N1CC(F)(F)C[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CC(F)(F)CN5C(=O)[C@@H](c5ccccc5)N(CC)CC)[nH]4)cc3)cc2)[nH]1)c1ccccc1
InChIInChI=1S/C50H54F4N8O2/c1-5-59(6-2)43(37-15-11-9-12-16-37)47(63)61-31-49(51,52)27-41(61)45-55-29-39(57-45)35-23-19-33(20-24-35)34-21-25-36(26-22-34)40-30-56-46(58-40)42-28-50(53,54)32-62(42)48(64)44(60(7-3)8-4)38-17-13-10-14-18-38/h9-26,29-30,41-44H,5-8,27-28,31-32H2,1-4H3,(H,55,57)(H,56,58)/t41-,42-,43+,44+/m0/s1
InChIKeyNHHOMEQDXRLVKO-IYTFMMMVSA-N
MW875.03 g/mol
LogP10.12
Rot. Bonds15

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

(2R)-2-(diethylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4,4-difluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-2-phenylethanone (PubChem CID 59668705) has the molecular formula C50H54F4N8O2 and a molecular weight of 875.03 g/mol. Its IUPAC name is (2R)-2-(diethylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4,4-difluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name(2R)-2-(diethylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4,4-difluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-2-phenylethanone
PubChem CID59668705
Molecular FormulaC50H54F4N8O2
Molecular Weight875.03 g/mol
Exact Mass874.43
IUPAC Name(2R)-2-(diethylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4,4-difluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-2-phenylethanone
SMILESCCN(CC)[C@@H](C(=O)N1CC(F)(F)C[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CC(F)(F)CN5C(=O)[C@@H](c5ccccc5)N(CC)CC)[nH]4)cc3)cc2)[nH]1)c1ccccc1
InChIInChI=1S/C50H54F4N8O2/c1-5-59(6-2)43(37-15-11-9-12-16-37)47(63)61-31-49(51,52)27-41(61)45-55-29-39(57-45)35-23-19-33(20-24-35)34-21-25-36(26-22-34)40-30-56-46(58-40)42-28-50(53,54)32-62(42)48(64)44(60(7-3)8-4)38-17-13-10-14-18-38/h9-26,29-30,41-44H,5-8,27-28,31-32H2,1-4H3,(H,55,57)(H,56,58)/t41-,42-,43+,44+/m0/s1
InChIKeyNHHOMEQDXRLVKO-IYTFMMMVSA-N
XLogP10.12
TPSA104.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500875.03
LogP ≤ 510.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(diethylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4,4-difluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-2-phenylethanone?
The IUPAC name of (2R)-2-(diethylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4,4-difluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-2-phenylethanone (CID 59668705) is (2R)-2-(diethylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4,4-difluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-2-phenylethanone.
What is the SMILES notation for (2R)-2-(diethylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4,4-difluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-2-phenylethanone?
The canonical SMILES for (2R)-2-(diethylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4,4-difluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-2-phenylethanone is CCN(CC)[C@@H](C(=O)N1CC(F)(F)C[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CC(F)(F)CN5C(=O)[C@@H](c5ccccc5)N(CC)CC)[nH]4)cc3)cc2)[nH]1)c1ccccc1.
What is the InChIKey of (2R)-2-(diethylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4,4-difluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-2-phenylethanone?
The InChIKey is NHHOMEQDXRLVKO-IYTFMMMVSA-N. The full InChI is InChI=1S/C50H54F4N8O2/c1-5-59(6-2)43(37-15-11-9-12-16-37)47(63)61-31-49(51,52)27-41(61)45-55-29-39(57-45)35-23-19-33(20-24-35)34-21-25-36(26-22-34)40-30-56-46(58-40)42-28-50(53,54)32-62(42)48(64)44(60(7-3)8-4)38-17-13-10-14-18-38/h9-26,29-30,41-44H,5-8,27-28,31-32H2,1-4H3,(H,55,57)(H,56,58)/t41-,42-,43+,44+/m0/s1.
What are the key properties of (2R)-2-(diethylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4,4-difluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-2-phenylethanone?
(2R)-2-(diethylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4,4-difluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-2-phenylethanone has a molecular weight of 875.03 g/mol, XLogP of 10.12, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(diethylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4,4-difluoropyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-2-phenylethanone is sourced from PubChem (CID 59668705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).