[2-[[1-[(1R)-1-(3-bromo-4-fluorophenyl)ethyl]triazol-4-yl]methyl]morpholin-4-yl]-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]methanone

C27H27BrClFN6O2 — CID 166354092

About [2-[[1-[(1R)-1-(3-bromo-4-fluorophenyl)ethyl]triazol-4-yl]methyl]morpholin-4-yl]-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]methanone

[2-[[1-[(1R)-1-(3-bromo-4-fluorophenyl)ethyl]triazol-4-yl]methyl]morpholin-4-yl]-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]methanone (PubChem CID 166354092) has the molecular formula C27H27BrClFN6O2 and a molecular weight of 601.91 g/mol. Its IUPAC name is [2-[[1-[(1R)-1-(3-bromo-4-fluorophenyl)ethyl]triazol-4-yl]methyl]morpholin-4-yl]-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]methanone.

Molecular Properties

• Compound Name: [2-[[1-[(1R)-1-(3-bromo-4-fluorophenyl)ethyl]triazol-4-yl]methyl]morpholin-4-yl]-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]methanone
• PubChem CID: 166354092
• Molecular Formula: C27H27BrClFN6O2
• Molecular Weight: 601.91 g/mol
• Exact Mass: 600.11
• IUPAC Name: [2-[[1-[(1R)-1-(3-bromo-4-fluorophenyl)ethyl]triazol-4-yl]methyl]morpholin-4-yl]-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]methanone
• SMILES: Cc1nn(-c2ccc(C(=O)N3CCOC(Cc4cn([C@H](C)c5ccc(F)c(Br)c5)nn4)C3)cc2)c(C)c1Cl
• InChI: InChI=1S/C27H27BrClFN6O2/c1-16-26(29)18(3)36(32-16)22-7-4-19(5-8-22)27(37)34-10-11-38-23(15-34)13-21-14-35(33-31-21)17(2)20-6-9-25(30)24(28)12-20/h4-9,12,14,17,23H,10-11,13,15H2,1-3H3/t17-,23?/m1/s1
• InChIKey: FXUYOBGLIXMYTE-LIXIDFRTSA-N
• XLogP: 5.33
• TPSA: 78.07 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.91
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-[[1-[(1R)-1-(3-bromo-4-fluorophenyl)ethyl]triazol-4-yl]methyl]morpholin-4-yl]-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]methanone?

The IUPAC name of [2-[[1-[(1R)-1-(3-bromo-4-fluorophenyl)ethyl]triazol-4-yl]methyl]morpholin-4-yl]-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]methanone (CID 166354092) is [2-[[1-[(1R)-1-(3-bromo-4-fluorophenyl)ethyl]triazol-4-yl]methyl]morpholin-4-yl]-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]methanone.

What is the SMILES notation for [2-[[1-[(1R)-1-(3-bromo-4-fluorophenyl)ethyl]triazol-4-yl]methyl]morpholin-4-yl]-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]methanone?

The canonical SMILES for [2-[[1-[(1R)-1-(3-bromo-4-fluorophenyl)ethyl]triazol-4-yl]methyl]morpholin-4-yl]-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]methanone is Cc1nn(-c2ccc(C(=O)N3CCOC(Cc4cn([C@H](C)c5ccc(F)c(Br)c5)nn4)C3)cc2)c(C)c1Cl.

What is the InChIKey of [2-[[1-[(1R)-1-(3-bromo-4-fluorophenyl)ethyl]triazol-4-yl]methyl]morpholin-4-yl]-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]methanone?

The InChIKey is FXUYOBGLIXMYTE-LIXIDFRTSA-N. The full InChI is InChI=1S/C27H27BrClFN6O2/c1-16-26(29)18(3)36(32-16)22-7-4-19(5-8-22)27(37)34-10-11-38-23(15-34)13-21-14-35(33-31-21)17(2)20-6-9-25(30)24(28)12-20/h4-9,12,14,17,23H,10-11,13,15H2,1-3H3/t17-,23?/m1/s1.

What are the key properties of [2-[[1-[(1R)-1-(3-bromo-4-fluorophenyl)ethyl]triazol-4-yl]methyl]morpholin-4-yl]-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]methanone?

[2-[[1-[(1R)-1-(3-bromo-4-fluorophenyl)ethyl]triazol-4-yl]methyl]morpholin-4-yl]-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]methanone has a molecular weight of 601.91 g/mol, XLogP of 5.33, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[1-[(1R)-1-(3-bromo-4-fluorophenyl)ethyl]triazol-4-yl]methyl]morpholin-4-yl]-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]methanone is sourced from PubChem (CID 166354092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).