N-[3-[6-(2-methoxyethoxy)-5-morpholin-4-ylpyridazin-3-yl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide

C25H26F3N5O4 — CID 90456790

IUPACN-[3-[6-(2-methoxyethoxy)-5-morpholin-4-ylpyridazin-3-yl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide
SMILESCOCCOc1nnc(-c2cc(NC(=O)c3cc(C(F)(F)F)ccn3)ccc2C)cc1N1CCOCC1
InChIInChI=1S/C25H26F3N5O4/c1-16-3-4-18(30-23(34)21-13-17(5-6-29-21)25(26,27)28)14-19(16)20-15-22(33-7-9-36-10-8-33)24(32-31-20)37-12-11-35-2/h3-6,13-15H,7-12H2,1-2H3,(H,30,34)
InChIKeyTYKMBBSNBRBFQR-UHFFFAOYSA-N
MW517.51 g/mol
LogP3.98
Rot. Bonds8

About N-[3-[6-(2-methoxyethoxy)-5-morpholin-4-ylpyridazin-3-yl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide

N-[3-[6-(2-methoxyethoxy)-5-morpholin-4-ylpyridazin-3-yl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 90456790) has the molecular formula C25H26F3N5O4 and a molecular weight of 517.51 g/mol. Its IUPAC name is N-[3-[6-(2-methoxyethoxy)-5-morpholin-4-ylpyridazin-3-yl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[6-(2-methoxyethoxy)-5-morpholin-4-ylpyridazin-3-yl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID90456790
Molecular FormulaC25H26F3N5O4
Molecular Weight517.51 g/mol
Exact Mass517.19
IUPAC NameN-[3-[6-(2-methoxyethoxy)-5-morpholin-4-ylpyridazin-3-yl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide
SMILESCOCCOc1nnc(-c2cc(NC(=O)c3cc(C(F)(F)F)ccn3)ccc2C)cc1N1CCOCC1
InChIInChI=1S/C25H26F3N5O4/c1-16-3-4-18(30-23(34)21-13-17(5-6-29-21)25(26,27)28)14-19(16)20-15-22(33-7-9-36-10-8-33)24(32-31-20)37-12-11-35-2/h3-6,13-15H,7-12H2,1-2H3,(H,30,34)
InChIKeyTYKMBBSNBRBFQR-UHFFFAOYSA-N
XLogP3.98
TPSA98.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.51
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[6-(2-methoxyethoxy)-5-morpholin-4-ylpyridazin-3-yl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-[3-[6-(2-methoxyethoxy)-5-morpholin-4-ylpyridazin-3-yl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide (CID 90456790) is N-[3-[6-(2-methoxyethoxy)-5-morpholin-4-ylpyridazin-3-yl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[3-[6-(2-methoxyethoxy)-5-morpholin-4-ylpyridazin-3-yl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[3-[6-(2-methoxyethoxy)-5-morpholin-4-ylpyridazin-3-yl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide is COCCOc1nnc(-c2cc(NC(=O)c3cc(C(F)(F)F)ccn3)ccc2C)cc1N1CCOCC1.
What is the InChIKey of N-[3-[6-(2-methoxyethoxy)-5-morpholin-4-ylpyridazin-3-yl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is TYKMBBSNBRBFQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N5O4/c1-16-3-4-18(30-23(34)21-13-17(5-6-29-21)25(26,27)28)14-19(16)20-15-22(33-7-9-36-10-8-33)24(32-31-20)37-12-11-35-2/h3-6,13-15H,7-12H2,1-2H3,(H,30,34).
What are the key properties of N-[3-[6-(2-methoxyethoxy)-5-morpholin-4-ylpyridazin-3-yl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide?
N-[3-[6-(2-methoxyethoxy)-5-morpholin-4-ylpyridazin-3-yl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 517.51 g/mol, XLogP of 3.98, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-(2-methoxyethoxy)-5-morpholin-4-ylpyridazin-3-yl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 90456790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).