methyl N-[1-[2-[6-[4-[4-[[6-[2-[(2,2-dimethylcyclopropanecarbonyl)amino]propylamino]pyridine-3-carbonyl]amino]-5-fluoro-2-(trifluoromethoxy)phenyl]cyclohexa-1,3-dien-1-yl]-3-methyl-4,5-dihydro-3H-azepin-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C47H59F4N7O6 — CID 123895311

About methyl N-[1-[2-[6-[4-[4-[[6-[2-[(2,2-dimethylcyclopropanecarbonyl)amino]propylamino]pyridine-3-carbonyl]amino]-5-fluoro-2-(trifluoromethoxy)phenyl]cyclohexa-1,3-dien-1-yl]-3-methyl-4,5-dihydro-3H-azepin-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[2-[6-[4-[4-[[6-[2-[(2,2-dimethylcyclopropanecarbonyl)amino]propylamino]pyridine-3-carbonyl]amino]-5-fluoro-2-(trifluoromethoxy)phenyl]cyclohexa-1,3-dien-1-yl]-3-methyl-4,5-dihydro-3H-azepin-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 123895311) has the molecular formula C47H59F4N7O6 and a molecular weight of 894.02 g/mol. Its IUPAC name is methyl N-[1-[2-[6-[4-[4-[[6-[2-[(2,2-dimethylcyclopropanecarbonyl)amino]propylamino]pyridine-3-carbonyl]amino]-5-fluoro-2-(trifluoromethoxy)phenyl]cyclohexa-1,3-dien-1-yl]-3-methyl-4,5-dihydro-3H-azepin-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[2-[6-[4-[4-[[6-[2-[(2,2-dimethylcyclopropanecarbonyl)amino]propylamino]pyridine-3-carbonyl]amino]-5-fluoro-2-(trifluoromethoxy)phenyl]cyclohexa-1,3-dien-1-yl]-3-methyl-4,5-dihydro-3H-azepin-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 123895311
• Molecular Formula: C47H59F4N7O6
• Molecular Weight: 894.02 g/mol
• Exact Mass: 893.45
• IUPAC Name: methyl N-[1-[2-[6-[4-[4-[[6-[2-[(2,2-dimethylcyclopropanecarbonyl)amino]propylamino]pyridine-3-carbonyl]amino]-5-fluoro-2-(trifluoromethoxy)phenyl]cyclohexa-1,3-dien-1-yl]-3-methyl-4,5-dihydro-3H-azepin-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CC(C)CC1C1=NC=C(C2=CC=C(c3cc(F)c(NC(=O)c4ccc(NCC(C)NC(=O)C5CC5(C)C)nc4)cc3OC(F)(F)F)CC2)CCC1C)C(C)C
• InChI: InChI=1S/C47H59F4N7O6/c1-25(2)40(57-45(62)63-8)44(61)58-24-26(3)17-37(58)41-27(4)9-10-31(22-54-41)29-11-13-30(14-12-29)33-18-35(48)36(19-38(33)64-47(49,50)51)56-42(59)32-15-16-39(53-23-32)52-21-28(5)55-43(60)34-20-46(34,6)7/h11,13,15-16,18-19,22-23,25-28,34,37,40H,9-10,12,14,17,20-21,24H2,1-8H3,(H,52,53)(H,55,60)(H,56,59)(H,57,62)
• InChIKey: PRWXUKBKGZSDBO-UHFFFAOYSA-N
• XLogP: 8.81
• TPSA: 163.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	894.02
LogP ≤ 5	8.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[6-[4-[4-[[6-[2-[(2,2-dimethylcyclopropanecarbonyl)amino]propylamino]pyridine-3-carbonyl]amino]-5-fluoro-2-(trifluoromethoxy)phenyl]cyclohexa-1,3-dien-1-yl]-3-methyl-4,5-dihydro-3H-azepin-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[2-[6-[4-[4-[[6-[2-[(2,2-dimethylcyclopropanecarbonyl)amino]propylamino]pyridine-3-carbonyl]amino]-5-fluoro-2-(trifluoromethoxy)phenyl]cyclohexa-1,3-dien-1-yl]-3-methyl-4,5-dihydro-3H-azepin-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 123895311) is methyl N-[1-[2-[6-[4-[4-[[6-[2-[(2,2-dimethylcyclopropanecarbonyl)amino]propylamino]pyridine-3-carbonyl]amino]-5-fluoro-2-(trifluoromethoxy)phenyl]cyclohexa-1,3-dien-1-yl]-3-methyl-4,5-dihydro-3H-azepin-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[2-[6-[4-[4-[[6-[2-[(2,2-dimethylcyclopropanecarbonyl)amino]propylamino]pyridine-3-carbonyl]amino]-5-fluoro-2-(trifluoromethoxy)phenyl]cyclohexa-1,3-dien-1-yl]-3-methyl-4,5-dihydro-3H-azepin-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[2-[6-[4-[4-[[6-[2-[(2,2-dimethylcyclopropanecarbonyl)amino]propylamino]pyridine-3-carbonyl]amino]-5-fluoro-2-(trifluoromethoxy)phenyl]cyclohexa-1,3-dien-1-yl]-3-methyl-4,5-dihydro-3H-azepin-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1CC(C)CC1C1=NC=C(C2=CC=C(c3cc(F)c(NC(=O)c4ccc(NCC(C)NC(=O)C5CC5(C)C)nc4)cc3OC(F)(F)F)CC2)CCC1C)C(C)C.

What is the InChIKey of methyl N-[1-[2-[6-[4-[4-[[6-[2-[(2,2-dimethylcyclopropanecarbonyl)amino]propylamino]pyridine-3-carbonyl]amino]-5-fluoro-2-(trifluoromethoxy)phenyl]cyclohexa-1,3-dien-1-yl]-3-methyl-4,5-dihydro-3H-azepin-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is PRWXUKBKGZSDBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H59F4N7O6/c1-25(2)40(57-45(62)63-8)44(61)58-24-26(3)17-37(58)41-27(4)9-10-31(22-54-41)29-11-13-30(14-12-29)33-18-35(48)36(19-38(33)64-47(49,50)51)56-42(59)32-15-16-39(53-23-32)52-21-28(5)55-43(60)34-20-46(34,6)7/h11,13,15-16,18-19,22-23,25-28,34,37,40H,9-10,12,14,17,20-21,24H2,1-8H3,(H,52,53)(H,55,60)(H,56,59)(H,57,62).

What are the key properties of methyl N-[1-[2-[6-[4-[4-[[6-[2-[(2,2-dimethylcyclopropanecarbonyl)amino]propylamino]pyridine-3-carbonyl]amino]-5-fluoro-2-(trifluoromethoxy)phenyl]cyclohexa-1,3-dien-1-yl]-3-methyl-4,5-dihydro-3H-azepin-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[1-[2-[6-[4-[4-[[6-[2-[(2,2-dimethylcyclopropanecarbonyl)amino]propylamino]pyridine-3-carbonyl]amino]-5-fluoro-2-(trifluoromethoxy)phenyl]cyclohexa-1,3-dien-1-yl]-3-methyl-4,5-dihydro-3H-azepin-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 894.02 g/mol, XLogP of 8.81, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[2-[6-[4-[4-[[6-[2-[(2,2-dimethylcyclopropanecarbonyl)amino]propylamino]pyridine-3-carbonyl]amino]-5-fluoro-2-(trifluoromethoxy)phenyl]cyclohexa-1,3-dien-1-yl]-3-methyl-4,5-dihydro-3H-azepin-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 123895311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).