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

C27H28F3N5O4 — CID 90456597

IUPACN-[6-methyl-5-[5-morpholin-4-yl-6-(oxan-4-yloxy)pyridazin-3-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide
SMILESCc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc(N2CCOCC2)c(OC2CCOCC2)nn1
InChIInChI=1S/C27H28F3N5O4/c1-17-22(14-20(16-31-17)32-25(36)18-3-2-4-19(13-18)27(28,29)30)23-15-24(35-7-11-38-12-8-35)26(34-33-23)39-21-5-9-37-10-6-21/h2-4,13-16,21H,5-12H2,1H3,(H,32,36)
InChIKeyFLNNBUNPCWDUJJ-UHFFFAOYSA-N
MW543.55 g/mol
LogP4.51
Rot. Bonds6

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

N-[6-methyl-5-[5-morpholin-4-yl-6-(oxan-4-yloxy)pyridazin-3-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide (PubChem CID 90456597) has the molecular formula C27H28F3N5O4 and a molecular weight of 543.55 g/mol. Its IUPAC name is N-[6-methyl-5-[5-morpholin-4-yl-6-(oxan-4-yloxy)pyridazin-3-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[6-methyl-5-[5-morpholin-4-yl-6-(oxan-4-yloxy)pyridazin-3-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide
PubChem CID90456597
Molecular FormulaC27H28F3N5O4
Molecular Weight543.55 g/mol
Exact Mass543.21
IUPAC NameN-[6-methyl-5-[5-morpholin-4-yl-6-(oxan-4-yloxy)pyridazin-3-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide
SMILESCc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc(N2CCOCC2)c(OC2CCOCC2)nn1
InChIInChI=1S/C27H28F3N5O4/c1-17-22(14-20(16-31-17)32-25(36)18-3-2-4-19(13-18)27(28,29)30)23-15-24(35-7-11-38-12-8-35)26(34-33-23)39-21-5-9-37-10-6-21/h2-4,13-16,21H,5-12H2,1H3,(H,32,36)
InChIKeyFLNNBUNPCWDUJJ-UHFFFAOYSA-N
XLogP4.51
TPSA98.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.55
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[6-methyl-5-[5-morpholin-4-yl-6-(oxan-4-yloxy)pyridazin-3-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[6-methyl-5-[5-morpholin-4-yl-6-(oxan-4-yloxy)pyridazin-3-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide (CID 90456597) is N-[6-methyl-5-[5-morpholin-4-yl-6-(oxan-4-yloxy)pyridazin-3-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[6-methyl-5-[5-morpholin-4-yl-6-(oxan-4-yloxy)pyridazin-3-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[6-methyl-5-[5-morpholin-4-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(N2CCOCC2)c(OC2CCOCC2)nn1.
What is the InChIKey of N-[6-methyl-5-[5-morpholin-4-yl-6-(oxan-4-yloxy)pyridazin-3-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The InChIKey is FLNNBUNPCWDUJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N5O4/c1-17-22(14-20(16-31-17)32-25(36)18-3-2-4-19(13-18)27(28,29)30)23-15-24(35-7-11-38-12-8-35)26(34-33-23)39-21-5-9-37-10-6-21/h2-4,13-16,21H,5-12H2,1H3,(H,32,36).
What are the key properties of N-[6-methyl-5-[5-morpholin-4-yl-6-(oxan-4-yloxy)pyridazin-3-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide?
N-[6-methyl-5-[5-morpholin-4-yl-6-(oxan-4-yloxy)pyridazin-3-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide has a molecular weight of 543.55 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-methyl-5-[5-morpholin-4-yl-6-(oxan-4-yloxy)pyridazin-3-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 90456597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).