methyl (2S)-1-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]piperazine-2-carboxylate

C21H23F2N7O3 — CID 167438864

IUPACmethyl (2S)-1-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]piperazine-2-carboxylate
SMILESCOC(=O)[C@@H]1CNCCN1c1ccc(OCc2c(C)nnn2-c2ccc(C(F)F)cc2)nn1
InChIInChI=1S/C21H23F2N7O3/c1-13-17(30(28-25-13)15-5-3-14(4-6-15)20(22)23)12-33-19-8-7-18(26-27-19)29-10-9-24-11-16(29)21(31)32-2/h3-8,16,20,24H,9-12H2,1-2H3/t16-/m0/s1
InChIKeyJDTLPAKQONDMIT-INIZCTEOSA-N
MW459.46 g/mol
LogP1.83
Rot. Bonds7

About methyl (2S)-1-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]piperazine-2-carboxylate

methyl (2S)-1-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]piperazine-2-carboxylate (PubChem CID 167438864) has the molecular formula C21H23F2N7O3 and a molecular weight of 459.46 g/mol. Its IUPAC name is methyl (2S)-1-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]piperazine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]piperazine-2-carboxylate
PubChem CID167438864
Molecular FormulaC21H23F2N7O3
Molecular Weight459.46 g/mol
Exact Mass459.18
IUPAC Namemethyl (2S)-1-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]piperazine-2-carboxylate
SMILESCOC(=O)[C@@H]1CNCCN1c1ccc(OCc2c(C)nnn2-c2ccc(C(F)F)cc2)nn1
InChIInChI=1S/C21H23F2N7O3/c1-13-17(30(28-25-13)15-5-3-14(4-6-15)20(22)23)12-33-19-8-7-18(26-27-19)29-10-9-24-11-16(29)21(31)32-2/h3-8,16,20,24H,9-12H2,1-2H3/t16-/m0/s1
InChIKeyJDTLPAKQONDMIT-INIZCTEOSA-N
XLogP1.83
TPSA107.29 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.46
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]piperazine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]piperazine-2-carboxylate (CID 167438864) is methyl (2S)-1-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]piperazine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]piperazine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]piperazine-2-carboxylate is COC(=O)[C@@H]1CNCCN1c1ccc(OCc2c(C)nnn2-c2ccc(C(F)F)cc2)nn1.
What is the InChIKey of methyl (2S)-1-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]piperazine-2-carboxylate?
The InChIKey is JDTLPAKQONDMIT-INIZCTEOSA-N. The full InChI is InChI=1S/C21H23F2N7O3/c1-13-17(30(28-25-13)15-5-3-14(4-6-15)20(22)23)12-33-19-8-7-18(26-27-19)29-10-9-24-11-16(29)21(31)32-2/h3-8,16,20,24H,9-12H2,1-2H3/t16-/m0/s1.
What are the key properties of methyl (2S)-1-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]piperazine-2-carboxylate?
methyl (2S)-1-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]piperazine-2-carboxylate has a molecular weight of 459.46 g/mol, XLogP of 1.83, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]piperazine-2-carboxylate is sourced from PubChem (CID 167438864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).