methyl N-[1-[2-[6-[4-[4-[[6-[2-[(2,2-dimethylcyclopropyl)methylamino]ethylamino]pyridine-3-carbonyl]amino]-3-fluoro-6-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]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

C46H61F4N7O5 — CID 123963059

About methyl N-[1-[2-[6-[4-[4-[[6-[2-[(2,2-dimethylcyclopropyl)methylamino]ethylamino]pyridine-3-carbonyl]amino]-3-fluoro-6-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]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-dimethylcyclopropyl)methylamino]ethylamino]pyridine-3-carbonyl]amino]-3-fluoro-6-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]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 123963059) has the molecular formula C46H61F4N7O5 and a molecular weight of 868.03 g/mol. Its IUPAC name is methyl N-[1-[2-[6-[4-[4-[[6-[2-[(2,2-dimethylcyclopropyl)methylamino]ethylamino]pyridine-3-carbonyl]amino]-3-fluoro-6-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]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-dimethylcyclopropyl)methylamino]ethylamino]pyridine-3-carbonyl]amino]-3-fluoro-6-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]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: 123963059
• Molecular Formula: C46H61F4N7O5
• Molecular Weight: 868.03 g/mol
• Exact Mass: 867.47
• IUPAC Name: methyl N-[1-[2-[6-[4-[4-[[6-[2-[(2,2-dimethylcyclopropyl)methylamino]ethylamino]pyridine-3-carbonyl]amino]-3-fluoro-6-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]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(C3=CC(F)=C(NC(=O)c4ccc(NCCNCC5CC5(C)C)nc4)CC3OC(F)(F)F)CC2)CCC1C)C(C)C
• InChI: InChI=1S/C46H61F4N7O5/c1-26(2)40(56-44(60)61-7)43(59)57-25-27(3)18-37(57)41-28(4)8-9-31(22-54-41)29-10-12-30(13-11-29)34-19-35(47)36(20-38(34)62-46(48,49)50)55-42(58)32-14-15-39(53-23-32)52-17-16-51-24-33-21-45(33,5)6/h10,12,14-15,19,22-23,26-28,33,37-38,40,51H,8-9,11,13,16-18,20-21,24-25H2,1-7H3,(H,52,53)(H,55,58)(H,56,60)
• InChIKey: BYKNSROAWRIAAK-UHFFFAOYSA-N
• XLogP: 8.29
• TPSA: 146.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	868.03
LogP ≤ 5	8.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[6-[4-[4-[[6-[2-[(2,2-dimethylcyclopropyl)methylamino]ethylamino]pyridine-3-carbonyl]amino]-3-fluoro-6-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]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-dimethylcyclopropyl)methylamino]ethylamino]pyridine-3-carbonyl]amino]-3-fluoro-6-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]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 123963059) is methyl N-[1-[2-[6-[4-[4-[[6-[2-[(2,2-dimethylcyclopropyl)methylamino]ethylamino]pyridine-3-carbonyl]amino]-3-fluoro-6-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]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-dimethylcyclopropyl)methylamino]ethylamino]pyridine-3-carbonyl]amino]-3-fluoro-6-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]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-dimethylcyclopropyl)methylamino]ethylamino]pyridine-3-carbonyl]amino]-3-fluoro-6-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]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(C3=CC(F)=C(NC(=O)c4ccc(NCCNCC5CC5(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-dimethylcyclopropyl)methylamino]ethylamino]pyridine-3-carbonyl]amino]-3-fluoro-6-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]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 BYKNSROAWRIAAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H61F4N7O5/c1-26(2)40(56-44(60)61-7)43(59)57-25-27(3)18-37(57)41-28(4)8-9-31(22-54-41)29-10-12-30(13-11-29)34-19-35(47)36(20-38(34)62-46(48,49)50)55-42(58)32-14-15-39(53-23-32)52-17-16-51-24-33-21-45(33,5)6/h10,12,14-15,19,22-23,26-28,33,37-38,40,51H,8-9,11,13,16-18,20-21,24-25H2,1-7H3,(H,52,53)(H,55,58)(H,56,60).

What are the key properties of methyl N-[1-[2-[6-[4-[4-[[6-[2-[(2,2-dimethylcyclopropyl)methylamino]ethylamino]pyridine-3-carbonyl]amino]-3-fluoro-6-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]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-dimethylcyclopropyl)methylamino]ethylamino]pyridine-3-carbonyl]amino]-3-fluoro-6-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]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 868.03 g/mol, XLogP of 8.29, 15 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-dimethylcyclopropyl)methylamino]ethylamino]pyridine-3-carbonyl]amino]-3-fluoro-6-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]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 123963059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).