[(1S)-2-[(2S)-2-[5-[9,9-difluoro-7-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid

C39H39F2N7O4 — CID 146484462

About [(1S)-2-[(2S)-2-[5-[9,9-difluoro-7-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid

[(1S)-2-[(2S)-2-[5-[9,9-difluoro-7-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid (PubChem CID 146484462) has the molecular formula C39H39F2N7O4 and a molecular weight of 707.78 g/mol. Its IUPAC name is [(1S)-2-[(2S)-2-[5-[9,9-difluoro-7-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid.

Molecular Properties

• Compound Name: [(1S)-2-[(2S)-2-[5-[9,9-difluoro-7-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid
• PubChem CID: 146484462
• Molecular Formula: C39H39F2N7O4
• Molecular Weight: 707.78 g/mol
• Exact Mass: 707.30
• IUPAC Name: [(1S)-2-[(2S)-2-[5-[9,9-difluoro-7-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid
• SMILES: O=C(O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(-c4ccc5nc([C@@H]6CCCN6)[nH]c5c4)ccc2-3)[nH]1)C1CCOCC1
• InChI: InChI=1S/C39H39F2N7O4/c40-39(41)27-17-22(23-7-10-29-31(19-23)45-35(44-29)30-3-1-13-42-30)5-8-25(27)26-9-6-24(18-28(26)39)32-20-43-36(46-32)33-4-2-14-48(33)37(49)34(47-38(50)51)21-11-15-52-16-12-21/h5-10,17-21,30,33-34,42,47H,1-4,11-16H2,(H,43,46)(H,44,45)(H,50,51)/t30-,33-,34-/m0/s1
• InChIKey: CCRMWTOMUGJOII-SKTSAMEXSA-N
• XLogP: 6.89
• TPSA: 148.26 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.78
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-[(2S)-2-[5-[9,9-difluoro-7-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid?

The IUPAC name of [(1S)-2-[(2S)-2-[5-[9,9-difluoro-7-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid (CID 146484462) is [(1S)-2-[(2S)-2-[5-[9,9-difluoro-7-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid.

What is the SMILES notation for [(1S)-2-[(2S)-2-[5-[9,9-difluoro-7-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid?

The canonical SMILES for [(1S)-2-[(2S)-2-[5-[9,9-difluoro-7-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid is O=C(O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(-c4ccc5nc([C@@H]6CCCN6)[nH]c5c4)ccc2-3)[nH]1)C1CCOCC1.

What is the InChIKey of [(1S)-2-[(2S)-2-[5-[9,9-difluoro-7-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid?

The InChIKey is CCRMWTOMUGJOII-SKTSAMEXSA-N. The full InChI is InChI=1S/C39H39F2N7O4/c40-39(41)27-17-22(23-7-10-29-31(19-23)45-35(44-29)30-3-1-13-42-30)5-8-25(27)26-9-6-24(18-28(26)39)32-20-43-36(46-32)33-4-2-14-48(33)37(49)34(47-38(50)51)21-11-15-52-16-12-21/h5-10,17-21,30,33-34,42,47H,1-4,11-16H2,(H,43,46)(H,44,45)(H,50,51)/t30-,33-,34-/m0/s1.

What are the key properties of [(1S)-2-[(2S)-2-[5-[9,9-difluoro-7-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid?

[(1S)-2-[(2S)-2-[5-[9,9-difluoro-7-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid has a molecular weight of 707.78 g/mol, XLogP of 6.89, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-2-[(2S)-2-[5-[9,9-difluoro-7-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid is sourced from PubChem (CID 146484462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).