N-[6-methyl-5-[5-(3-methyloxetan-3-yl)-6-(oxan-4-yloxy)pyridazin-3-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide

C27H27F3N4O4 — CID 134609524

IUPACN-[6-methyl-5-[5-(3-methyloxetan-3-yl)-6-(oxan-4-yloxy)pyridazin-3-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide
SMILESCc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc(C2(C)COC2)c(OC2CCOCC2)nn1
InChIInChI=1S/C27H27F3N4O4/c1-16-21(11-19(13-31-16)32-24(35)17-4-3-5-18(10-17)27(28,29)30)23-12-22(26(2)14-37-15-26)25(34-33-23)38-20-6-8-36-9-7-20/h3-5,10-13,20H,6-9,14-15H2,1-2H3,(H,32,35)
InChIKeyFWDLDLNOXSEFPM-UHFFFAOYSA-N
MW528.53 g/mol
LogP4.96
Rot. Bonds6

About N-[6-methyl-5-[5-(3-methyloxetan-3-yl)-6-(oxan-4-yloxy)pyridazin-3-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide

N-[6-methyl-5-[5-(3-methyloxetan-3-yl)-6-(oxan-4-yloxy)pyridazin-3-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide (PubChem CID 134609524) has the molecular formula C27H27F3N4O4 and a molecular weight of 528.53 g/mol. Its IUPAC name is N-[6-methyl-5-[5-(3-methyloxetan-3-yl)-6-(oxan-4-yloxy)pyridazin-3-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[6-methyl-5-[5-(3-methyloxetan-3-yl)-6-(oxan-4-yloxy)pyridazin-3-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide
PubChem CID134609524
Molecular FormulaC27H27F3N4O4
Molecular Weight528.53 g/mol
Exact Mass528.20
IUPAC NameN-[6-methyl-5-[5-(3-methyloxetan-3-yl)-6-(oxan-4-yloxy)pyridazin-3-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide
SMILESCc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc(C2(C)COC2)c(OC2CCOCC2)nn1
InChIInChI=1S/C27H27F3N4O4/c1-16-21(11-19(13-31-16)32-24(35)17-4-3-5-18(10-17)27(28,29)30)23-12-22(26(2)14-37-15-26)25(34-33-23)38-20-6-8-36-9-7-20/h3-5,10-13,20H,6-9,14-15H2,1-2H3,(H,32,35)
InChIKeyFWDLDLNOXSEFPM-UHFFFAOYSA-N
XLogP4.96
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.53
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[6-methyl-5-[5-(3-methyloxetan-3-yl)-6-(oxan-4-yloxy)pyridazin-3-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[6-methyl-5-[5-(3-methyloxetan-3-yl)-6-(oxan-4-yloxy)pyridazin-3-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide (CID 134609524) is N-[6-methyl-5-[5-(3-methyloxetan-3-yl)-6-(oxan-4-yloxy)pyridazin-3-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[6-methyl-5-[5-(3-methyloxetan-3-yl)-6-(oxan-4-yloxy)pyridazin-3-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[6-methyl-5-[5-(3-methyloxetan-3-yl)-6-(oxan-4-yloxy)pyridazin-3-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide is Cc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc(C2(C)COC2)c(OC2CCOCC2)nn1.
What is the InChIKey of N-[6-methyl-5-[5-(3-methyloxetan-3-yl)-6-(oxan-4-yloxy)pyridazin-3-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The InChIKey is FWDLDLNOXSEFPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N4O4/c1-16-21(11-19(13-31-16)32-24(35)17-4-3-5-18(10-17)27(28,29)30)23-12-22(26(2)14-37-15-26)25(34-33-23)38-20-6-8-36-9-7-20/h3-5,10-13,20H,6-9,14-15H2,1-2H3,(H,32,35).
What are the key properties of N-[6-methyl-5-[5-(3-methyloxetan-3-yl)-6-(oxan-4-yloxy)pyridazin-3-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide?
N-[6-methyl-5-[5-(3-methyloxetan-3-yl)-6-(oxan-4-yloxy)pyridazin-3-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide has a molecular weight of 528.53 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-methyl-5-[5-(3-methyloxetan-3-yl)-6-(oxan-4-yloxy)pyridazin-3-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 134609524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).