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

C43H50F3N9O6 — CID 77302771

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

methyl N-[1-[2-[5-[6-[4-[[6-[4-(2,2-dimethylcyclopropanecarbonyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 77302771) has the molecular formula C43H50F3N9O6 and a molecular weight of 845.92 g/mol. Its IUPAC name is methyl N-[1-[2-[5-[6-[4-[[6-[4-(2,2-dimethylcyclopropanecarbonyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[2-[5-[6-[4-[[6-[4-(2,2-dimethylcyclopropanecarbonyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 77302771
• Molecular Formula: C43H50F3N9O6
• Molecular Weight: 845.92 g/mol
• Exact Mass: 845.38
• IUPAC Name: methyl N-[1-[2-[5-[6-[4-[[6-[4-(2,2-dimethylcyclopropanecarbonyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(NC(=O)c4ccc(N5CCN(C(=O)C6CC6(C)C)CC5C)nc4)cc3OC(F)(F)F)nc2)[nH]1)C(C)C
• InChI: InChI=1S/C43H50F3N9O6/c1-24(2)36(52-41(59)60-6)40(58)55-15-7-8-33(55)37-49-22-32(51-37)26-9-13-31(47-20-26)29-12-11-28(18-34(29)61-43(44,45)46)50-38(56)27-10-14-35(48-21-27)54-17-16-53(23-25(54)3)39(57)30-19-42(30,4)5/h9-14,18,20-22,24-25,30,33,36H,7-8,15-17,19,23H2,1-6H3,(H,49,51)(H,50,56)(H,52,59)
• InChIKey: CJTHJAGGEXFMDN-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 174.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.92
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of methyl N-[1-[2-[5-[6-[4-[[6-[4-(2,2-dimethylcyclopropanecarbonyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 77302771) is methyl N-[1-[2-[5-[6-[4-[[6-[4-(2,2-dimethylcyclopropanecarbonyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]-3-pyridinyl]-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-[6-[4-[[6-[4-(2,2-dimethylcyclopropanecarbonyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[2-[5-[6-[4-[[6-[4-(2,2-dimethylcyclopropanecarbonyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(NC(=O)c4ccc(N5CCN(C(=O)C6CC6(C)C)CC5C)nc4)cc3OC(F)(F)F)nc2)[nH]1)C(C)C.

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

The InChIKey is CJTHJAGGEXFMDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H50F3N9O6/c1-24(2)36(52-41(59)60-6)40(58)55-15-7-8-33(55)37-49-22-32(51-37)26-9-13-31(47-20-26)29-12-11-28(18-34(29)61-43(44,45)46)50-38(56)27-10-14-35(48-21-27)54-17-16-53(23-25(54)3)39(57)30-19-42(30,4)5/h9-14,18,20-22,24-25,30,33,36H,7-8,15-17,19,23H2,1-6H3,(H,49,51)(H,50,56)(H,52,59).

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

methyl N-[1-[2-[5-[6-[4-[[6-[4-(2,2-dimethylcyclopropanecarbonyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 845.92 g/mol, XLogP of 6.81, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[2-[5-[6-[4-[[6-[4-(2,2-dimethylcyclopropanecarbonyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 77302771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).