methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-fluoro-2-hydroxy-4-[[6-[(2R)-2-methyl-4-(methylcarbamoyl)piperazin-1-yl]pyridine-3-carbonyl]amino]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C39H46FN9O6 — CID 118297318

About methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-fluoro-2-hydroxy-4-[[6-[(2R)-2-methyl-4-(methylcarbamoyl)piperazin-1-yl]pyridine-3-carbonyl]amino]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-fluoro-2-hydroxy-4-[[6-[(2R)-2-methyl-4-(methylcarbamoyl)piperazin-1-yl]pyridine-3-carbonyl]amino]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 118297318) has the molecular formula C39H46FN9O6 and a molecular weight of 755.85 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-fluoro-2-hydroxy-4-[[6-[(2R)-2-methyl-4-(methylcarbamoyl)piperazin-1-yl]pyridine-3-carbonyl]amino]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-fluoro-2-hydroxy-4-[[6-[(2R)-2-methyl-4-(methylcarbamoyl)piperazin-1-yl]pyridine-3-carbonyl]amino]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 118297318
• Molecular Formula: C39H46FN9O6
• Molecular Weight: 755.85 g/mol
• Exact Mass: 755.36
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-fluoro-2-hydroxy-4-[[6-[(2R)-2-methyl-4-(methylcarbamoyl)piperazin-1-yl]pyridine-3-carbonyl]amino]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CNC(=O)N1CCN(c2ccc(C(=O)Nc3cc(O)c(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc4)cc3F)cn2)[C@H](C)C1
• InChI: InChI=1S/C39H46FN9O6/c1-22(2)34(46-39(54)55-5)37(52)49-14-6-7-31(49)35-43-20-30(44-35)25-10-8-24(9-11-25)27-17-28(40)29(18-32(27)50)45-36(51)26-12-13-33(42-19-26)48-16-15-47(21-23(48)3)38(53)41-4/h8-13,17-20,22-23,31,34,50H,6-7,14-16,21H2,1-5H3,(H,41,53)(H,43,44)(H,45,51)(H,46,54)/t23-,31+,34+/m1/s1
• InChIKey: WNVWPWOOKVDZBU-RRARBMOHSA-N
• XLogP: 5.13
• TPSA: 185.12 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.85
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-fluoro-2-hydroxy-4-[[6-[(2R)-2-methyl-4-(methylcarbamoyl)piperazin-1-yl]pyridine-3-carbonyl]amino]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-fluoro-2-hydroxy-4-[[6-[(2R)-2-methyl-4-(methylcarbamoyl)piperazin-1-yl]pyridine-3-carbonyl]amino]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 118297318) is methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-fluoro-2-hydroxy-4-[[6-[(2R)-2-methyl-4-(methylcarbamoyl)piperazin-1-yl]pyridine-3-carbonyl]amino]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-fluoro-2-hydroxy-4-[[6-[(2R)-2-methyl-4-(methylcarbamoyl)piperazin-1-yl]pyridine-3-carbonyl]amino]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-fluoro-2-hydroxy-4-[[6-[(2R)-2-methyl-4-(methylcarbamoyl)piperazin-1-yl]pyridine-3-carbonyl]amino]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CNC(=O)N1CCN(c2ccc(C(=O)Nc3cc(O)c(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc4)cc3F)cn2)[C@H](C)C1.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-fluoro-2-hydroxy-4-[[6-[(2R)-2-methyl-4-(methylcarbamoyl)piperazin-1-yl]pyridine-3-carbonyl]amino]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is WNVWPWOOKVDZBU-RRARBMOHSA-N. The full InChI is InChI=1S/C39H46FN9O6/c1-22(2)34(46-39(54)55-5)37(52)49-14-6-7-31(49)35-43-20-30(44-35)25-10-8-24(9-11-25)27-17-28(40)29(18-32(27)50)45-36(51)26-12-13-33(42-19-26)48-16-15-47(21-23(48)3)38(53)41-4/h8-13,17-20,22-23,31,34,50H,6-7,14-16,21H2,1-5H3,(H,41,53)(H,43,44)(H,45,51)(H,46,54)/t23-,31+,34+/m1/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-fluoro-2-hydroxy-4-[[6-[(2R)-2-methyl-4-(methylcarbamoyl)piperazin-1-yl]pyridine-3-carbonyl]amino]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-fluoro-2-hydroxy-4-[[6-[(2R)-2-methyl-4-(methylcarbamoyl)piperazin-1-yl]pyridine-3-carbonyl]amino]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 755.85 g/mol, XLogP of 5.13, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-fluoro-2-hydroxy-4-[[6-[(2R)-2-methyl-4-(methylcarbamoyl)piperazin-1-yl]pyridine-3-carbonyl]amino]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 118297318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).