methyl N-[1-[(2S)-2-[6-[9,9-difluoro-7-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C38H39F2N7O3 — CID 118569471

About methyl N-[1-[(2S)-2-[6-[9,9-difluoro-7-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[(2S)-2-[6-[9,9-difluoro-7-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 118569471) has the molecular formula C38H39F2N7O3 and a molecular weight of 679.77 g/mol. Its IUPAC name is methyl N-[1-[(2S)-2-[6-[9,9-difluoro-7-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[(2S)-2-[6-[9,9-difluoro-7-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 118569471
• Molecular Formula: C38H39F2N7O3
• Molecular Weight: 679.77 g/mol
• Exact Mass: 679.31
• IUPAC Name: methyl N-[1-[(2S)-2-[6-[9,9-difluoro-7-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc4c(c3)C(F)(F)c3cc(-c5cnc([C@@H]6CCCN6)[nH]5)ccc3-4)cc2[nH]1)C(C)C
• InChI: InChI=1S/C38H39F2N7O3/c1-20(2)33(46-37(49)50-3)36(48)47-15-5-7-32(47)35-43-28-13-10-22(18-30(28)44-35)21-8-11-24-25-12-9-23(17-27(25)38(39,40)26(24)16-21)31-19-42-34(45-31)29-6-4-14-41-29/h8-13,16-20,29,32-33,41H,4-7,14-15H2,1-3H3,(H,42,45)(H,43,44)(H,46,49)/t29-,32-,33?/m0/s1
• InChIKey: QWVQMNREKLMDRD-UQXRFTGESA-N
• XLogP: 7.21
• TPSA: 128.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.77
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[(2S)-2-[6-[9,9-difluoro-7-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[(2S)-2-[6-[9,9-difluoro-7-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 118569471) is methyl N-[1-[(2S)-2-[6-[9,9-difluoro-7-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[(2S)-2-[6-[9,9-difluoro-7-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[(2S)-2-[6-[9,9-difluoro-7-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc4c(c3)C(F)(F)c3cc(-c5cnc([C@@H]6CCCN6)[nH]5)ccc3-4)cc2[nH]1)C(C)C.

What is the InChIKey of methyl N-[1-[(2S)-2-[6-[9,9-difluoro-7-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is QWVQMNREKLMDRD-UQXRFTGESA-N. The full InChI is InChI=1S/C38H39F2N7O3/c1-20(2)33(46-37(49)50-3)36(48)47-15-5-7-32(47)35-43-28-13-10-22(18-30(28)44-35)21-8-11-24-25-12-9-23(17-27(25)38(39,40)26(24)16-21)31-19-42-34(45-31)29-6-4-14-41-29/h8-13,16-20,29,32-33,41H,4-7,14-15H2,1-3H3,(H,42,45)(H,43,44)(H,46,49)/t29-,32-,33?/m0/s1.

What are the key properties of methyl N-[1-[(2S)-2-[6-[9,9-difluoro-7-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[1-[(2S)-2-[6-[9,9-difluoro-7-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 679.77 g/mol, XLogP of 7.21, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[(2S)-2-[6-[9,9-difluoro-7-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 118569471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).