GEJZQTKIWGQGOH-FZSVTMPGSA-N

C₄₁H₄₆ClF₃N₈O₆ — CID 118888113

About GEJZQTKIWGQGOH-FZSVTMPGSA-N

GEJZQTKIWGQGOH-FZSVTMPGSA-N (PubChem CID 118888113) has the molecular formula C₄₁H₄₆ClF₃N₈O₆ and a molecular weight of 839.32 g/mol. Its IUPAC name is methyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[5-chloro-4-[[6-[(2R)-2-methylpiperazin-1-yl]-3-pyridinyl]carbamoyl]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: GEJZQTKIWGQGOH-FZSVTMPGSA-N
• PubChem CID: 118888113
• Molecular Formula: C₄₁H₄₆ClF₃N₈O₆
• Molecular Weight: 839.32 g/mol
• Exact Mass: 838.32
• IUPAC Name: methyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[5-chloro-4-[[6-[(2R)-2-methylpiperazin-1-yl]-3-pyridinyl]carbamoyl]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1C[C@@H](C)C[C@H]1c1ncc(-c2ccc(-c3cc(Cl)c(C(=O)Nc4ccc(N5CCNC[C@H]5C)nc4)cc3OC(F)(F)F)cc2)[nH]1)C1CCOCC1
• InChI: InChI=1S/C41H46ClF3N8O6/c1-23-16-33(53(22-23)39(55)36(51-40(56)57-3)27-10-14-58-15-11-27)37-48-21-32(50-37)26-6-4-25(5-7-26)29-17-31(42)30(18-34(29)59-41(43,44)45)38(54)49-28-8-9-35(47-20-28)52-13-12-46-19-24(52)2/h4-9,17-18,20-21,23-24,27,33,36,46H,10-16,19,22H2,1-3H3,(H,48,50)(H,49,54)(H,51,56)/t23-,24+,33-,36-/m0/s1
• InChIKey: GEJZQTKIWGQGOH-FZSVTMPGSA-N
• XLogP: 6.80
• TPSA: 163.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	839.32
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of GEJZQTKIWGQGOH-FZSVTMPGSA-N?

The IUPAC name of GEJZQTKIWGQGOH-FZSVTMPGSA-N (CID 118888113) is methyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[5-chloro-4-[[6-[(2R)-2-methylpiperazin-1-yl]-3-pyridinyl]carbamoyl]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate.

What is the SMILES notation for GEJZQTKIWGQGOH-FZSVTMPGSA-N?

The canonical SMILES for GEJZQTKIWGQGOH-FZSVTMPGSA-N is COC(=O)N[C@H](C(=O)N1C[C@@H](C)C[C@H]1c1ncc(-c2ccc(-c3cc(Cl)c(C(=O)Nc4ccc(N5CCNC[C@H]5C)nc4)cc3OC(F)(F)F)cc2)[nH]1)C1CCOCC1.

What is the InChIKey of GEJZQTKIWGQGOH-FZSVTMPGSA-N?

The InChIKey is GEJZQTKIWGQGOH-FZSVTMPGSA-N. The full InChI is InChI=1S/C41H46ClF3N8O6/c1-23-16-33(53(22-23)39(55)36(51-40(56)57-3)27-10-14-58-15-11-27)37-48-21-32(50-37)26-6-4-25(5-7-26)29-17-31(42)30(18-34(29)59-41(43,44)45)38(54)49-28-8-9-35(47-20-28)52-13-12-46-19-24(52)2/h4-9,17-18,20-21,23-24,27,33,36,46H,10-16,19,22H2,1-3H3,(H,48,50)(H,49,54)(H,51,56)/t23-,24+,33-,36-/m0/s1.

What are the key properties of GEJZQTKIWGQGOH-FZSVTMPGSA-N?

GEJZQTKIWGQGOH-FZSVTMPGSA-N has a molecular weight of 839.32 g/mol, XLogP of 6.80, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for GEJZQTKIWGQGOH-FZSVTMPGSA-N is sourced from PubChem (CID 118888113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118888113 — identifiers, structure, computed properties (public domain)

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