deuterio(fluoro)methane;methyl N-[(2S)-1-[(2S)-2-(5-ethynyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-(6-phenyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]butan-2-yl]carbamate;hydrobromide

C81H101BrFN16O12+ — CID 159467013

About deuterio(fluoro)methane;methyl N-[(2S)-1-[(2S)-2-(5-ethynyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-(6-phenyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]butan-2-yl]carbamate;hydrobromide

deuterio(fluoro)methane;methyl N-[(2S)-1-[(2S)-2-(5-ethynyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-(6-phenyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]butan-2-yl]carbamate;hydrobromide (PubChem CID 159467013) has the molecular formula C81H101BrFN16O12+ and a molecular weight of 1590.71 g/mol. Its IUPAC name is deuterio(fluoro)methane;methyl N-[(2S)-1-[(2S)-2-(5-ethynyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-(6-phenyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]butan-2-yl]carbamate;hydrobromide.

Molecular Properties

• Compound Name: deuterio(fluoro)methane;methyl N-[(2S)-1-[(2S)-2-(5-ethynyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-(6-phenyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]butan-2-yl]carbamate;hydrobromide
• PubChem CID: 159467013
• Molecular Formula: C81H101BrFN16O12+
• Molecular Weight: 1590.71 g/mol
• Exact Mass: 1588.70
• IUPAC Name: deuterio(fluoro)methane;methyl N-[(2S)-1-[(2S)-2-(5-ethynyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-(6-phenyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]butan-2-yl]carbamate;hydrobromide
• SMILES: Br.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3ccccc3)cc2[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(C#Cc2ccc(-c3ccc4nc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c4c3)cc2)[nH]1)C(C)C.[2H]CF.[C+]#Cc1cnc([C@@H]2CCCN2C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]1
• InChI: InChI=1S/C40H48N8O6.C24H28N4O3.C16H20N4O3.CH3F.BrH/c1-23(2)33(45-39(51)53-5)37(49)47-19-7-9-31(47)35-41-22-28(42-35)17-13-25-11-14-26(15-12-25)27-16-18-29-30(21-27)44-36(43-29)32-10-8-20-48(32)38(50)34(24(3)4)46-40(52)54-6;1-15(2)21(27-24(30)31-3)23(29)28-13-7-10-20(28)22-25-18-12-11-17(14-19(18)26-22)16-8-5-4-6-9-16;1-5-11-9-17-14(18-11)12-7-6-8-20(12)15(21)13(10(2)3)19-16(22)23-4;1-2;/h11-12,14-16,18,21-24,31-34H,7-10,19-20H2,1-6H3,(H,41,42)(H,43,44)(H,45,51)(H,46,52);4-6,8-9,11-12,14-15,20-21H,7,10,13H2,1-3H3,(H,25,26)(H,27,30);9-10,12-13H,6-8H2,2-4H3,(H-,17,18,19,22);1H3;1H/p+1/t31-,32-,33-,34-;20-,21-;12-,13-;;/m000../s1/i;;;1D
• InChIKey: CLQBORBFHSIZSA-FUDSIQCESA-O
• XLogP: 12.27
• TPSA: 349.28 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1590.71
LogP ≤ 5	12.27
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of deuterio(fluoro)methane;methyl N-[(2S)-1-[(2S)-2-(5-ethynyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-(6-phenyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]butan-2-yl]carbamate;hydrobromide?

The IUPAC name of deuterio(fluoro)methane;methyl N-[(2S)-1-[(2S)-2-(5-ethynyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-(6-phenyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]butan-2-yl]carbamate;hydrobromide (CID 159467013) is deuterio(fluoro)methane;methyl N-[(2S)-1-[(2S)-2-(5-ethynyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-(6-phenyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]butan-2-yl]carbamate;hydrobromide.

What is the SMILES notation for deuterio(fluoro)methane;methyl N-[(2S)-1-[(2S)-2-(5-ethynyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-(6-phenyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]butan-2-yl]carbamate;hydrobromide?

The canonical SMILES for deuterio(fluoro)methane;methyl N-[(2S)-1-[(2S)-2-(5-ethynyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-(6-phenyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]butan-2-yl]carbamate;hydrobromide is Br.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3ccccc3)cc2[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(C#Cc2ccc(-c3ccc4nc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c4c3)cc2)[nH]1)C(C)C.[2H]CF.[C+]#Cc1cnc([C@@H]2CCCN2C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]1.

What is the InChIKey of deuterio(fluoro)methane;methyl N-[(2S)-1-[(2S)-2-(5-ethynyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-(6-phenyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]butan-2-yl]carbamate;hydrobromide?

The InChIKey is CLQBORBFHSIZSA-FUDSIQCESA-O. The full InChI is InChI=1S/C40H48N8O6.C24H28N4O3.C16H20N4O3.CH3F.BrH/c1-23(2)33(45-39(51)53-5)37(49)47-19-7-9-31(47)35-41-22-28(42-35)17-13-25-11-14-26(15-12-25)27-16-18-29-30(21-27)44-36(43-29)32-10-8-20-48(32)38(50)34(24(3)4)46-40(52)54-6;1-15(2)21(27-24(30)31-3)23(29)28-13-7-10-20(28)22-25-18-12-11-17(14-19(18)26-22)16-8-5-4-6-9-16;1-5-11-9-17-14(18-11)12-7-6-8-20(12)15(21)13(10(2)3)19-16(22)23-4;1-2;/h11-12,14-16,18,21-24,31-34H,7-10,19-20H2,1-6H3,(H,41,42)(H,43,44)(H,45,51)(H,46,52);4-6,8-9,11-12,14-15,20-21H,7,10,13H2,1-3H3,(H,25,26)(H,27,30);9-10,12-13H,6-8H2,2-4H3,(H-,17,18,19,22);1H3;1H/p+1/t31-,32-,33-,34-;20-,21-;12-,13-;;/m000../s1/i;;;1D;.

What are the key properties of deuterio(fluoro)methane;methyl N-[(2S)-1-[(2S)-2-(5-ethynyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-(6-phenyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]butan-2-yl]carbamate;hydrobromide?

deuterio(fluoro)methane;methyl N-[(2S)-1-[(2S)-2-(5-ethynyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-(6-phenyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]butan-2-yl]carbamate;hydrobromide has a molecular weight of 1590.71 g/mol, XLogP of 12.27, 18 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for deuterio(fluoro)methane;methyl N-[(2S)-1-[(2S)-2-(5-ethynyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-(6-phenyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]butan-2-yl]carbamate;hydrobromide is sourced from PubChem (CID 159467013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).