4-[(2R)-1-hydroxybutan-2-yl]-6-methoxy-5-[(E)-2-[4-(trifluoromethyl)cyclohexyl]ethenyl]pyridazine-3-carboxamide

C19H26F3N3O3 — CID 162453009

IUPAC4-[(2R)-1-hydroxybutan-2-yl]-6-methoxy-5-[(E)-2-[4-(trifluoromethyl)cyclohexyl]ethenyl]pyridazine-3-carboxamide
SMILESCC[C@@H](CO)c1c(C(N)=O)nnc(OC)c1/C=C/C1CCC(C(F)(F)F)CC1
InChIInChI=1S/C19H26F3N3O3/c1-3-12(10-26)15-14(18(28-2)25-24-16(15)17(23)27)9-6-11-4-7-13(8-5-11)19(20,21)22/h6,9,11-13,26H,3-5,7-8,10H2,1-2H3,(H2,23,27)/b9-6+/t11?,12-,13?/m0/s1
InChIKeyYENXWOOBIWZQOF-KEXAOTRISA-N
MW401.43 g/mol
LogP3.45
Rot. Bonds7

About 4-[(2R)-1-hydroxybutan-2-yl]-6-methoxy-5-[(E)-2-[4-(trifluoromethyl)cyclohexyl]ethenyl]pyridazine-3-carboxamide

4-[(2R)-1-hydroxybutan-2-yl]-6-methoxy-5-[(E)-2-[4-(trifluoromethyl)cyclohexyl]ethenyl]pyridazine-3-carboxamide (PubChem CID 162453009) has the molecular formula C19H26F3N3O3 and a molecular weight of 401.43 g/mol. Its IUPAC name is 4-[(2R)-1-hydroxybutan-2-yl]-6-methoxy-5-[(E)-2-[4-(trifluoromethyl)cyclohexyl]ethenyl]pyridazine-3-carboxamide.

Molecular Properties

Compound Name4-[(2R)-1-hydroxybutan-2-yl]-6-methoxy-5-[(E)-2-[4-(trifluoromethyl)cyclohexyl]ethenyl]pyridazine-3-carboxamide
PubChem CID162453009
Molecular FormulaC19H26F3N3O3
Molecular Weight401.43 g/mol
Exact Mass401.19
IUPAC Name4-[(2R)-1-hydroxybutan-2-yl]-6-methoxy-5-[(E)-2-[4-(trifluoromethyl)cyclohexyl]ethenyl]pyridazine-3-carboxamide
SMILESCC[C@@H](CO)c1c(C(N)=O)nnc(OC)c1/C=C/C1CCC(C(F)(F)F)CC1
InChIInChI=1S/C19H26F3N3O3/c1-3-12(10-26)15-14(18(28-2)25-24-16(15)17(23)27)9-6-11-4-7-13(8-5-11)19(20,21)22/h6,9,11-13,26H,3-5,7-8,10H2,1-2H3,(H2,23,27)/b9-6+/t11?,12-,13?/m0/s1
InChIKeyYENXWOOBIWZQOF-KEXAOTRISA-N
XLogP3.45
TPSA98.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-1-hydroxybutan-2-yl]-6-methoxy-5-[(E)-2-[4-(trifluoromethyl)cyclohexyl]ethenyl]pyridazine-3-carboxamide?
The IUPAC name of 4-[(2R)-1-hydroxybutan-2-yl]-6-methoxy-5-[(E)-2-[4-(trifluoromethyl)cyclohexyl]ethenyl]pyridazine-3-carboxamide (CID 162453009) is 4-[(2R)-1-hydroxybutan-2-yl]-6-methoxy-5-[(E)-2-[4-(trifluoromethyl)cyclohexyl]ethenyl]pyridazine-3-carboxamide.
What is the SMILES notation for 4-[(2R)-1-hydroxybutan-2-yl]-6-methoxy-5-[(E)-2-[4-(trifluoromethyl)cyclohexyl]ethenyl]pyridazine-3-carboxamide?
The canonical SMILES for 4-[(2R)-1-hydroxybutan-2-yl]-6-methoxy-5-[(E)-2-[4-(trifluoromethyl)cyclohexyl]ethenyl]pyridazine-3-carboxamide is CC[C@@H](CO)c1c(C(N)=O)nnc(OC)c1/C=C/C1CCC(C(F)(F)F)CC1.
What is the InChIKey of 4-[(2R)-1-hydroxybutan-2-yl]-6-methoxy-5-[(E)-2-[4-(trifluoromethyl)cyclohexyl]ethenyl]pyridazine-3-carboxamide?
The InChIKey is YENXWOOBIWZQOF-KEXAOTRISA-N. The full InChI is InChI=1S/C19H26F3N3O3/c1-3-12(10-26)15-14(18(28-2)25-24-16(15)17(23)27)9-6-11-4-7-13(8-5-11)19(20,21)22/h6,9,11-13,26H,3-5,7-8,10H2,1-2H3,(H2,23,27)/b9-6+/t11?,12-,13?/m0/s1.
What are the key properties of 4-[(2R)-1-hydroxybutan-2-yl]-6-methoxy-5-[(E)-2-[4-(trifluoromethyl)cyclohexyl]ethenyl]pyridazine-3-carboxamide?
4-[(2R)-1-hydroxybutan-2-yl]-6-methoxy-5-[(E)-2-[4-(trifluoromethyl)cyclohexyl]ethenyl]pyridazine-3-carboxamide has a molecular weight of 401.43 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-1-hydroxybutan-2-yl]-6-methoxy-5-[(E)-2-[4-(trifluoromethyl)cyclohexyl]ethenyl]pyridazine-3-carboxamide is sourced from PubChem (CID 162453009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).