methyl N-[(1S)-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-methoxypyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;dihydrochloride

C46H56Cl3F3N8O8 — CID 126483003

About methyl N-[(1S)-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-methoxypyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;dihydrochloride

methyl N-[(1S)-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-methoxypyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;dihydrochloride (PubChem CID 126483003) has the molecular formula C46H56Cl3F3N8O8 and a molecular weight of 1012.35 g/mol. Its IUPAC name is methyl N-[(1S)-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-methoxypyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;dihydrochloride.

Molecular Properties

• Compound Name: methyl N-[(1S)-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-methoxypyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;dihydrochloride
• PubChem CID: 126483003
• Molecular Formula: C46H56Cl3F3N8O8
• Molecular Weight: 1012.35 g/mol
• Exact Mass: 1010.32
• IUPAC Name: methyl N-[(1S)-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-methoxypyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;dihydrochloride
• SMILES: COC(=O)N[C@H](C(=O)N1C[C@@H](OC)C[C@H]1c1ncc(-c2ccc(-c3cc(Cl)c(NC(=O)c4ccc(N5CCN(C(=O)C(C)(C)C)C[C@H]5C)nc4)cc3OC(F)(F)F)cc2)[nH]1)C1CCOCC1.Cl.Cl
• InChI: InChI=1S/C46H54ClF3N8O8.2ClH/c1-26-24-56(43(61)45(2,3)4)15-16-57(26)38-12-11-30(22-51-38)41(59)54-34-21-37(66-46(48,49)50)32(20-33(34)47)27-7-9-28(10-8-27)35-23-52-40(53-35)36-19-31(63-5)25-58(36)42(60)39(55-44(62)64-6)29-13-17-65-18-14-29;;/h7-12,20-23,26,29,31,36,39H,13-19,24-25H2,1-6H3,(H,52,53)(H,54,59)(H,55,62);2*1H/t26-,31+,36+,39+;;/m1../s1
• InChIKey: PRGXTCWULSFECK-JEURRUFZSA-N
• XLogP: 8.31
• TPSA: 180.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1012.35
LogP ≤ 5	8.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S)-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-methoxypyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;dihydrochloride?

The IUPAC name of methyl N-[(1S)-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-methoxypyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;dihydrochloride (CID 126483003) is methyl N-[(1S)-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-methoxypyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;dihydrochloride.

What is the SMILES notation for methyl N-[(1S)-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-methoxypyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;dihydrochloride?

The canonical SMILES for methyl N-[(1S)-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-methoxypyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;dihydrochloride is COC(=O)N[C@H](C(=O)N1C[C@@H](OC)C[C@H]1c1ncc(-c2ccc(-c3cc(Cl)c(NC(=O)c4ccc(N5CCN(C(=O)C(C)(C)C)C[C@H]5C)nc4)cc3OC(F)(F)F)cc2)[nH]1)C1CCOCC1.Cl.Cl.

What is the InChIKey of methyl N-[(1S)-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-methoxypyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;dihydrochloride?

The InChIKey is PRGXTCWULSFECK-JEURRUFZSA-N. The full InChI is InChI=1S/C46H54ClF3N8O8.2ClH/c1-26-24-56(43(61)45(2,3)4)15-16-57(26)38-12-11-30(22-51-38)41(59)54-34-21-37(66-46(48,49)50)32(20-33(34)47)27-7-9-28(10-8-27)35-23-52-40(53-35)36-19-31(63-5)25-58(36)42(60)39(55-44(62)64-6)29-13-17-65-18-14-29;;/h7-12,20-23,26,29,31,36,39H,13-19,24-25H2,1-6H3,(H,52,53)(H,54,59)(H,55,62);2*1H/t26-,31+,36+,39+;;/m1../s1.

What are the key properties of methyl N-[(1S)-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-methoxypyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;dihydrochloride?

methyl N-[(1S)-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-methoxypyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;dihydrochloride has a molecular weight of 1012.35 g/mol, XLogP of 8.31, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1S)-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-methoxypyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;dihydrochloride is sourced from PubChem (CID 126483003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).