2-[(3S)-3-fluoropyrrolidin-1-yl]-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-[(3S)-3-fluoropyrrolidin-1-yl]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone

C50H52F2N8O2 — CID 24898191

IUPAC2-[(3S)-3-fluoropyrrolidin-1-yl]-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-[(3S)-3-fluoropyrrolidin-1-yl]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
SMILESO=C(C(c1ccccc1)N1CC[C@H](F)C1)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)C(c5ccccc5)N5CC[C@H](F)C5)[nH]4)cc3)cc2)[nH]1
InChIInChI=1S/C50H52F2N8O2/c51-39-23-27-57(31-39)45(37-9-3-1-4-10-37)49(61)59-25-7-13-43(59)47-53-29-41(55-47)35-19-15-33(16-20-35)34-17-21-36(22-18-34)42-30-54-48(56-42)44-14-8-26-60(44)50(62)46(38-11-5-2-6-12-38)58-28-24-40(52)32-58/h1-6,9-12,15-22,29-30,39-40,43-46H,7-8,13-14,23-28,31-32H2,(H,53,55)(H,54,56)/t39-,40-,43-,44-,45?,46?/m0/s1
InChIKeyHVXUKFHYSAXUQR-KUKVWGSOSA-N
MW835.02 g/mol
LogP9.03
Rot. Bonds11

About 2-[(3S)-3-fluoropyrrolidin-1-yl]-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-[(3S)-3-fluoropyrrolidin-1-yl]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone

2-[(3S)-3-fluoropyrrolidin-1-yl]-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-[(3S)-3-fluoropyrrolidin-1-yl]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone (PubChem CID 24898191) has the molecular formula C50H52F2N8O2 and a molecular weight of 835.02 g/mol. Its IUPAC name is 2-[(3S)-3-fluoropyrrolidin-1-yl]-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-[(3S)-3-fluoropyrrolidin-1-yl]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name2-[(3S)-3-fluoropyrrolidin-1-yl]-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-[(3S)-3-fluoropyrrolidin-1-yl]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
PubChem CID24898191
Molecular FormulaC50H52F2N8O2
Molecular Weight835.02 g/mol
Exact Mass834.42
IUPAC Name2-[(3S)-3-fluoropyrrolidin-1-yl]-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-[(3S)-3-fluoropyrrolidin-1-yl]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
SMILESO=C(C(c1ccccc1)N1CC[C@H](F)C1)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)C(c5ccccc5)N5CC[C@H](F)C5)[nH]4)cc3)cc2)[nH]1
InChIInChI=1S/C50H52F2N8O2/c51-39-23-27-57(31-39)45(37-9-3-1-4-10-37)49(61)59-25-7-13-43(59)47-53-29-41(55-47)35-19-15-33(16-20-35)34-17-21-36(22-18-34)42-30-54-48(56-42)44-14-8-26-60(44)50(62)46(38-11-5-2-6-12-38)58-28-24-40(52)32-58/h1-6,9-12,15-22,29-30,39-40,43-46H,7-8,13-14,23-28,31-32H2,(H,53,55)(H,54,56)/t39-,40-,43-,44-,45?,46?/m0/s1
InChIKeyHVXUKFHYSAXUQR-KUKVWGSOSA-N
XLogP9.03
TPSA104.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.02
LogP ≤ 59.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(3S)-3-fluoropyrrolidin-1-yl]-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-[(3S)-3-fluoropyrrolidin-1-yl]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-fluoropyrrolidin-1-yl]-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-[(3S)-3-fluoropyrrolidin-1-yl]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?
The IUPAC name of 2-[(3S)-3-fluoropyrrolidin-1-yl]-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-[(3S)-3-fluoropyrrolidin-1-yl]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone (CID 24898191) is 2-[(3S)-3-fluoropyrrolidin-1-yl]-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-[(3S)-3-fluoropyrrolidin-1-yl]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone.
What is the SMILES notation for 2-[(3S)-3-fluoropyrrolidin-1-yl]-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-[(3S)-3-fluoropyrrolidin-1-yl]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?
The canonical SMILES for 2-[(3S)-3-fluoropyrrolidin-1-yl]-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-[(3S)-3-fluoropyrrolidin-1-yl]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone is O=C(C(c1ccccc1)N1CC[C@H](F)C1)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)C(c5ccccc5)N5CC[C@H](F)C5)[nH]4)cc3)cc2)[nH]1.
What is the InChIKey of 2-[(3S)-3-fluoropyrrolidin-1-yl]-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-[(3S)-3-fluoropyrrolidin-1-yl]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?
The InChIKey is HVXUKFHYSAXUQR-KUKVWGSOSA-N. The full InChI is InChI=1S/C50H52F2N8O2/c51-39-23-27-57(31-39)45(37-9-3-1-4-10-37)49(61)59-25-7-13-43(59)47-53-29-41(55-47)35-19-15-33(16-20-35)34-17-21-36(22-18-34)42-30-54-48(56-42)44-14-8-26-60(44)50(62)46(38-11-5-2-6-12-38)58-28-24-40(52)32-58/h1-6,9-12,15-22,29-30,39-40,43-46H,7-8,13-14,23-28,31-32H2,(H,53,55)(H,54,56)/t39-,40-,43-,44-,45?,46?/m0/s1.
What are the key properties of 2-[(3S)-3-fluoropyrrolidin-1-yl]-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-[(3S)-3-fluoropyrrolidin-1-yl]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?
2-[(3S)-3-fluoropyrrolidin-1-yl]-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-[(3S)-3-fluoropyrrolidin-1-yl]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone has a molecular weight of 835.02 g/mol, XLogP of 9.03, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-fluoropyrrolidin-1-yl]-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-[(3S)-3-fluoropyrrolidin-1-yl]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone is sourced from PubChem (CID 24898191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).