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

C40H45F4N9O6 — CID 76514388

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

methyl N-[1-[2-[5-[4-[5-fluoro-4-[[6-[2-methyl-4-(methylcarbamoyl)piperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 76514388) has the molecular formula C40H45F4N9O6 and a molecular weight of 823.85 g/mol. Its IUPAC name is methyl N-[1-[2-[5-[4-[5-fluoro-4-[[6-[2-methyl-4-(methylcarbamoyl)piperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[2-[5-[4-[5-fluoro-4-[[6-[2-methyl-4-(methylcarbamoyl)piperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 76514388
• Molecular Formula: C40H45F4N9O6
• Molecular Weight: 823.85 g/mol
• Exact Mass: 823.34
• IUPAC Name: methyl N-[1-[2-[5-[4-[5-fluoro-4-[[6-[2-methyl-4-(methylcarbamoyl)piperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CNC(=O)N1CCN(c2ccc(C(=O)Nc3cc(OC(F)(F)F)c(-c4ccc(-c5cnc(C6CCCN6C(=O)C(NC(=O)OC)C(C)C)[nH]5)cc4)cc3F)cn2)C(C)C1
• InChI: InChI=1S/C40H45F4N9O6/c1-22(2)34(50-39(57)58-5)37(55)53-14-6-7-31(53)35-47-20-30(48-35)25-10-8-24(9-11-25)27-17-28(41)29(18-32(27)59-40(42,43)44)49-36(54)26-12-13-33(46-19-26)52-16-15-51(21-23(52)3)38(56)45-4/h8-13,17-20,22-23,31,34H,6-7,14-16,21H2,1-5H3,(H,45,56)(H,47,48)(H,49,54)(H,50,57)
• InChIKey: WDWUMEHSBZENJZ-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 174.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	823.85
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of methyl N-[1-[2-[5-[4-[5-fluoro-4-[[6-[2-methyl-4-(methylcarbamoyl)piperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 76514388) is methyl N-[1-[2-[5-[4-[5-fluoro-4-[[6-[2-methyl-4-(methylcarbamoyl)piperazin-1-yl]pyridine-3-carbonyl]amino]-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-[1-[2-[5-[4-[5-fluoro-4-[[6-[2-methyl-4-(methylcarbamoyl)piperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[2-[5-[4-[5-fluoro-4-[[6-[2-methyl-4-(methylcarbamoyl)piperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CNC(=O)N1CCN(c2ccc(C(=O)Nc3cc(OC(F)(F)F)c(-c4ccc(-c5cnc(C6CCCN6C(=O)C(NC(=O)OC)C(C)C)[nH]5)cc4)cc3F)cn2)C(C)C1.

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

The InChIKey is WDWUMEHSBZENJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45F4N9O6/c1-22(2)34(50-39(57)58-5)37(55)53-14-6-7-31(53)35-47-20-30(48-35)25-10-8-24(9-11-25)27-17-28(41)29(18-32(27)59-40(42,43)44)49-36(54)26-12-13-33(46-19-26)52-16-15-51(21-23(52)3)38(56)45-4/h8-13,17-20,22-23,31,34H,6-7,14-16,21H2,1-5H3,(H,45,56)(H,47,48)(H,49,54)(H,50,57).

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

methyl N-[1-[2-[5-[4-[5-fluoro-4-[[6-[2-methyl-4-(methylcarbamoyl)piperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 823.85 g/mol, XLogP of 6.32, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[2-[5-[4-[5-fluoro-4-[[6-[2-methyl-4-(methylcarbamoyl)piperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 76514388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).