9H-fluoren-9-ylmethyl (2R)-2-[[4-[[4-fluoro-N-[[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate

C45H43FN6O3 — CID 66750153

About 9H-fluoren-9-ylmethyl (2R)-2-[[4-[[4-fluoro-N-[[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate

9H-fluoren-9-ylmethyl (2R)-2-[[4-[[4-fluoro-N-[[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 66750153) has the molecular formula C45H43FN6O3 and a molecular weight of 734.88 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl (2R)-2-[[4-[[4-fluoro-N-[[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl (2R)-2-[[4-[[4-fluoro-N-[[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
• PubChem CID: 66750153
• Molecular Formula: C45H43FN6O3
• Molecular Weight: 734.88 g/mol
• Exact Mass: 734.34
• IUPAC Name: 9H-fluoren-9-ylmethyl (2R)-2-[[4-[[4-fluoro-N-[[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
• SMILES: O=C(Nc1ccc(CN(Cc2ccc3nc([C@@H]4CCCN4)[nH]c3c2)c2ccc(F)cc2)cc1)[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C45H43FN6O3/c46-31-16-20-33(21-17-31)51(27-30-15-22-39-41(25-30)50-43(49-39)40-11-5-23-47-40)26-29-13-18-32(19-14-29)48-44(53)42-12-6-24-52(42)45(54)55-28-38-36-9-3-1-7-34(36)35-8-2-4-10-37(35)38/h1-4,7-10,13-22,25,38,40,42,47H,5-6,11-12,23-24,26-28H2,(H,48,53)(H,49,50)/t40-,42+/m0/s1
• InChIKey: SQEOMOAVRGRDSD-DUAROTRBSA-N
• XLogP: 8.69
• TPSA: 102.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.88
LogP ≤ 5	8.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl (2R)-2-[[4-[[4-fluoro-N-[[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?

The IUPAC name of 9H-fluoren-9-ylmethyl (2R)-2-[[4-[[4-fluoro-N-[[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate (CID 66750153) is 9H-fluoren-9-ylmethyl (2R)-2-[[4-[[4-fluoro-N-[[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl (2R)-2-[[4-[[4-fluoro-N-[[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?

The canonical SMILES for 9H-fluoren-9-ylmethyl (2R)-2-[[4-[[4-fluoro-N-[[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate is O=C(Nc1ccc(CN(Cc2ccc3nc([C@@H]4CCCN4)[nH]c3c2)c2ccc(F)cc2)cc1)[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of 9H-fluoren-9-ylmethyl (2R)-2-[[4-[[4-fluoro-N-[[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?

The InChIKey is SQEOMOAVRGRDSD-DUAROTRBSA-N. The full InChI is InChI=1S/C45H43FN6O3/c46-31-16-20-33(21-17-31)51(27-30-15-22-39-41(25-30)50-43(49-39)40-11-5-23-47-40)26-29-13-18-32(19-14-29)48-44(53)42-12-6-24-52(42)45(54)55-28-38-36-9-3-1-7-34(36)35-8-2-4-10-37(35)38/h1-4,7-10,13-22,25,38,40,42,47H,5-6,11-12,23-24,26-28H2,(H,48,53)(H,49,50)/t40-,42+/m0/s1.

What are the key properties of 9H-fluoren-9-ylmethyl (2R)-2-[[4-[[4-fluoro-N-[[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?

9H-fluoren-9-ylmethyl (2R)-2-[[4-[[4-fluoro-N-[[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 734.88 g/mol, XLogP of 8.69, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl (2R)-2-[[4-[[4-fluoro-N-[[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 66750153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).