trans-methyl (1S,3S)-3-[[6-[5-[[(6-chloro-5-phenylpyridazin-3-yl)amino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate

C28H30ClN7O3 — CID 155678547

About trans-methyl (1S,3S)-3-[[6-[5-[[(6-chloro-5-phenylpyridazin-3-yl)amino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate

trans-methyl (1S,3S)-3-[[6-[5-[[(6-chloro-5-phenylpyridazin-3-yl)amino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate (PubChem CID 155678547) has the molecular formula C28H30ClN7O3 and a molecular weight of 548.05 g/mol. Its IUPAC name is trans-methyl (1S,3S)-3-[[6-[5-[[(6-chloro-5-phenylpyridazin-3-yl)amino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: trans-methyl (1S,3S)-3-[[6-[5-[[(6-chloro-5-phenylpyridazin-3-yl)amino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate
• PubChem CID: 155678547
• Molecular Formula: C28H30ClN7O3
• Molecular Weight: 548.05 g/mol
• Exact Mass: 547.21
• IUPAC Name: trans-methyl (1S,3S)-3-[[6-[5-[[(6-chloro-5-phenylpyridazin-3-yl)amino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate
• SMILES: COC(=O)[C@H]1CCC[C@H](Oc2ccc(-c3nnn(C)c3CNc3cc(-c4ccccc4)c(Cl)nn3)nc2C)C1
• InChI: InChI=1S/C28H30ClN7O3/c1-17-24(39-20-11-7-10-19(14-20)28(37)38-3)13-12-22(31-17)26-23(36(2)35-33-26)16-30-25-15-21(27(29)34-32-25)18-8-5-4-6-9-18/h4-6,8-9,12-13,15,19-20H,7,10-11,14,16H2,1-3H3,(H,30,32)/t19-,20-/m0/s1
• InChIKey: WZQOHPOQWROKSW-PMACEKPBSA-N
• XLogP: 5.02
• TPSA: 116.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.05
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of trans-methyl (1S,3S)-3-[[6-[5-[[(6-chloro-5-phenylpyridazin-3-yl)amino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate?

The IUPAC name of trans-methyl (1S,3S)-3-[[6-[5-[[(6-chloro-5-phenylpyridazin-3-yl)amino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate (CID 155678547) is trans-methyl (1S,3S)-3-[[6-[5-[[(6-chloro-5-phenylpyridazin-3-yl)amino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate.

What is the SMILES notation for trans-methyl (1S,3S)-3-[[6-[5-[[(6-chloro-5-phenylpyridazin-3-yl)amino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate?

The canonical SMILES for trans-methyl (1S,3S)-3-[[6-[5-[[(6-chloro-5-phenylpyridazin-3-yl)amino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate is COC(=O)[C@H]1CCC[C@H](Oc2ccc(-c3nnn(C)c3CNc3cc(-c4ccccc4)c(Cl)nn3)nc2C)C1.

What is the InChIKey of trans-methyl (1S,3S)-3-[[6-[5-[[(6-chloro-5-phenylpyridazin-3-yl)amino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate?

The InChIKey is WZQOHPOQWROKSW-PMACEKPBSA-N. The full InChI is InChI=1S/C28H30ClN7O3/c1-17-24(39-20-11-7-10-19(14-20)28(37)38-3)13-12-22(31-17)26-23(36(2)35-33-26)16-30-25-15-21(27(29)34-32-25)18-8-5-4-6-9-18/h4-6,8-9,12-13,15,19-20H,7,10-11,14,16H2,1-3H3,(H,30,32)/t19-,20-/m0/s1.

What are the key properties of trans-methyl (1S,3S)-3-[[6-[5-[[(6-chloro-5-phenylpyridazin-3-yl)amino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate?

trans-methyl (1S,3S)-3-[[6-[5-[[(6-chloro-5-phenylpyridazin-3-yl)amino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate has a molecular weight of 548.05 g/mol, XLogP of 5.02, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for trans-methyl (1S,3S)-3-[[6-[5-[[(6-chloro-5-phenylpyridazin-3-yl)amino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate is sourced from PubChem (CID 155678547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).