methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[[6-[[(2S)-2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]propyl]amino]pyridine-3-carbonyl]amino]-5-fluoro-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C42H48F4N8O6 — CID 162563992

About methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[[6-[[(2S)-2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]propyl]amino]pyridine-3-carbonyl]amino]-5-fluoro-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[[6-[[(2S)-2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]propyl]amino]pyridine-3-carbonyl]amino]-5-fluoro-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 162563992) has the molecular formula C42H48F4N8O6 and a molecular weight of 836.89 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[[6-[[(2S)-2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]propyl]amino]pyridine-3-carbonyl]amino]-5-fluoro-2-(trifluoromethoxy)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-[4-[[6-[[(2S)-2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]propyl]amino]pyridine-3-carbonyl]amino]-5-fluoro-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 162563992
• Molecular Formula: C42H48F4N8O6
• Molecular Weight: 836.89 g/mol
• Exact Mass: 836.36
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[[6-[[(2S)-2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]propyl]amino]pyridine-3-carbonyl]amino]-5-fluoro-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3cc(F)c(NC(=O)c4ccc(NC[C@H](C)NC(=O)[C@H]5CC5(C)C)nc4)cc3OC(F)(F)F)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C42H48F4N8O6/c1-22(2)35(53-40(58)59-6)39(57)54-15-7-8-32(54)36-49-21-31(51-36)25-11-9-24(10-12-25)27-16-29(43)30(17-33(27)60-42(44,45)46)52-37(55)26-13-14-34(48-20-26)47-19-23(3)50-38(56)28-18-41(28,4)5/h9-14,16-17,20-23,28,32,35H,7-8,15,18-19H2,1-6H3,(H,47,48)(H,49,51)(H,50,56)(H,52,55)(H,53,58)/t23-,28+,32-,35-/m0/s1
• InChIKey: NIMLBQSNBFYWHX-SKKHNPQRSA-N
• XLogP: 7.44
• TPSA: 179.67 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.89
LogP ≤ 5	7.44
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-[4-[[6-[[(2S)-2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]propyl]amino]pyridine-3-carbonyl]amino]-5-fluoro-2-(trifluoromethoxy)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-[4-[[6-[[(2S)-2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]propyl]amino]pyridine-3-carbonyl]amino]-5-fluoro-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 162563992) is methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[[6-[[(2S)-2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]propyl]amino]pyridine-3-carbonyl]amino]-5-fluoro-2-(trifluoromethoxy)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-[4-[[6-[[(2S)-2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]propyl]amino]pyridine-3-carbonyl]amino]-5-fluoro-2-(trifluoromethoxy)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-[4-[[6-[[(2S)-2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]propyl]amino]pyridine-3-carbonyl]amino]-5-fluoro-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3cc(F)c(NC(=O)c4ccc(NC[C@H](C)NC(=O)[C@H]5CC5(C)C)nc4)cc3OC(F)(F)F)cc2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[[6-[[(2S)-2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]propyl]amino]pyridine-3-carbonyl]amino]-5-fluoro-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is NIMLBQSNBFYWHX-SKKHNPQRSA-N. The full InChI is InChI=1S/C42H48F4N8O6/c1-22(2)35(53-40(58)59-6)39(57)54-15-7-8-32(54)36-49-21-31(51-36)25-11-9-24(10-12-25)27-16-29(43)30(17-33(27)60-42(44,45)46)52-37(55)26-13-14-34(48-20-26)47-19-23(3)50-38(56)28-18-41(28,4)5/h9-14,16-17,20-23,28,32,35H,7-8,15,18-19H2,1-6H3,(H,47,48)(H,49,51)(H,50,56)(H,52,55)(H,53,58)/t23-,28+,32-,35-/m0/s1.

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

methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[[6-[[(2S)-2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]propyl]amino]pyridine-3-carbonyl]amino]-5-fluoro-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 836.89 g/mol, XLogP of 7.44, 14 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-[4-[[6-[[(2S)-2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]propyl]amino]pyridine-3-carbonyl]amino]-5-fluoro-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 162563992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).