[2-[(2S,4S)-2-[5-[4-[5-chloro-4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-[(2S,6S)-2,6-dimethyloxan-4-yl]-2-oxoethyl]carbamic acid

C47H56ClF3N8O7 — CID 134562009

About [2-[(2S,4S)-2-[5-[4-[5-chloro-4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-[(2S,6S)-2,6-dimethyloxan-4-yl]-2-oxoethyl]carbamic acid

[2-[(2S,4S)-2-[5-[4-[5-chloro-4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-[(2S,6S)-2,6-dimethyloxan-4-yl]-2-oxoethyl]carbamic acid (PubChem CID 134562009) has the molecular formula C47H56ClF3N8O7 and a molecular weight of 937.46 g/mol. Its IUPAC name is [2-[(2S,4S)-2-[5-[4-[5-chloro-4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-[(2S,6S)-2,6-dimethyloxan-4-yl]-2-oxoethyl]carbamic acid.

Molecular Properties

• Compound Name: [2-[(2S,4S)-2-[5-[4-[5-chloro-4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-[(2S,6S)-2,6-dimethyloxan-4-yl]-2-oxoethyl]carbamic acid
• PubChem CID: 134562009
• Molecular Formula: C47H56ClF3N8O7
• Molecular Weight: 937.46 g/mol
• Exact Mass: 936.39
• IUPAC Name: [2-[(2S,4S)-2-[5-[4-[5-chloro-4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-[(2S,6S)-2,6-dimethyloxan-4-yl]-2-oxoethyl]carbamic acid
• SMILES: C[C@H]1C[C@@H](c2ncc(-c3ccc(-c4cc(Cl)c(NC(=O)c5ccc(N6CCN(C(=O)C(C)(C)C)C[C@H]6C)nc5)cc4OC(F)(F)F)cc3)[nH]2)N(C(=O)C(NC(=O)O)C2C[C@H](C)O[C@@H](C)C2)C1
• InChI: InChI=1S/C47H56ClF3N8O7/c1-25-16-37(59(23-25)43(61)40(56-45(63)64)32-17-27(3)65-28(4)18-32)41-53-22-36(54-41)30-10-8-29(9-11-30)33-19-34(48)35(20-38(33)66-47(49,50)51)55-42(60)31-12-13-39(52-21-31)58-15-14-57(24-26(58)2)44(62)46(5,6)7/h8-13,19-22,25-28,32,37,40,56H,14-18,23-24H2,1-7H3,(H,53,54)(H,55,60)(H,63,64)/t25-,26+,27-,28-,37-,40?/m0/s1
• InChIKey: HFCJXTMHUISUGE-KYQVJDRBSA-N
• XLogP: 8.78
• TPSA: 182.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	937.46
LogP ≤ 5	8.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [2-[(2S,4S)-2-[5-[4-[5-chloro-4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-[(2S,6S)-2,6-dimethyloxan-4-yl]-2-oxoethyl]carbamic acid?

The IUPAC name of [2-[(2S,4S)-2-[5-[4-[5-chloro-4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-[(2S,6S)-2,6-dimethyloxan-4-yl]-2-oxoethyl]carbamic acid (CID 134562009) is [2-[(2S,4S)-2-[5-[4-[5-chloro-4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-[(2S,6S)-2,6-dimethyloxan-4-yl]-2-oxoethyl]carbamic acid.

What is the SMILES notation for [2-[(2S,4S)-2-[5-[4-[5-chloro-4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-[(2S,6S)-2,6-dimethyloxan-4-yl]-2-oxoethyl]carbamic acid?

The canonical SMILES for [2-[(2S,4S)-2-[5-[4-[5-chloro-4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-[(2S,6S)-2,6-dimethyloxan-4-yl]-2-oxoethyl]carbamic acid is C[C@H]1C[C@@H](c2ncc(-c3ccc(-c4cc(Cl)c(NC(=O)c5ccc(N6CCN(C(=O)C(C)(C)C)C[C@H]6C)nc5)cc4OC(F)(F)F)cc3)[nH]2)N(C(=O)C(NC(=O)O)C2C[C@H](C)O[C@@H](C)C2)C1.

What is the InChIKey of [2-[(2S,4S)-2-[5-[4-[5-chloro-4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-[(2S,6S)-2,6-dimethyloxan-4-yl]-2-oxoethyl]carbamic acid?

The InChIKey is HFCJXTMHUISUGE-KYQVJDRBSA-N. The full InChI is InChI=1S/C47H56ClF3N8O7/c1-25-16-37(59(23-25)43(61)40(56-45(63)64)32-17-27(3)65-28(4)18-32)41-53-22-36(54-41)30-10-8-29(9-11-30)33-19-34(48)35(20-38(33)66-47(49,50)51)55-42(60)31-12-13-39(52-21-31)58-15-14-57(24-26(58)2)44(62)46(5,6)7/h8-13,19-22,25-28,32,37,40,56H,14-18,23-24H2,1-7H3,(H,53,54)(H,55,60)(H,63,64)/t25-,26+,27-,28-,37-,40?/m0/s1.

What are the key properties of [2-[(2S,4S)-2-[5-[4-[5-chloro-4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-[(2S,6S)-2,6-dimethyloxan-4-yl]-2-oxoethyl]carbamic acid?

[2-[(2S,4S)-2-[5-[4-[5-chloro-4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-[(2S,6S)-2,6-dimethyloxan-4-yl]-2-oxoethyl]carbamic acid has a molecular weight of 937.46 g/mol, XLogP of 8.78, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(2S,4S)-2-[5-[4-[5-chloro-4-[[6-[(2R)-4-(2,2-dimethylpropanoyl)-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-[(2S,6S)-2,6-dimethyloxan-4-yl]-2-oxoethyl]carbamic acid is sourced from PubChem (CID 134562009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).