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

C25H27F2N5O4 — CID 90456770

IUPAC2-(difluoromethyl)-N-[3-[6-(2-methoxyethoxy)-5-morpholin-4-ylpyridazin-3-yl]-4-methylphenyl]pyridine-4-carboxamide
SMILESCOCCOc1nnc(-c2cc(NC(=O)c3ccnc(C(F)F)c3)ccc2C)cc1N1CCOCC1
InChIInChI=1S/C25H27F2N5O4/c1-16-3-4-18(29-24(33)17-5-6-28-21(13-17)23(26)27)14-19(16)20-15-22(32-7-9-35-10-8-32)25(31-30-20)36-12-11-34-2/h3-6,13-15,23H,7-12H2,1-2H3,(H,29,33)
InChIKeyQPOWGPGOTGCBQP-UHFFFAOYSA-N
MW499.52 g/mol
LogP3.90
Rot. Bonds9

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

2-(difluoromethyl)-N-[3-[6-(2-methoxyethoxy)-5-morpholin-4-ylpyridazin-3-yl]-4-methylphenyl]pyridine-4-carboxamide (PubChem CID 90456770) has the molecular formula C25H27F2N5O4 and a molecular weight of 499.52 g/mol. Its IUPAC name is 2-(difluoromethyl)-N-[3-[6-(2-methoxyethoxy)-5-morpholin-4-ylpyridazin-3-yl]-4-methylphenyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-(difluoromethyl)-N-[3-[6-(2-methoxyethoxy)-5-morpholin-4-ylpyridazin-3-yl]-4-methylphenyl]pyridine-4-carboxamide
PubChem CID90456770
Molecular FormulaC25H27F2N5O4
Molecular Weight499.52 g/mol
Exact Mass499.20
IUPAC Name2-(difluoromethyl)-N-[3-[6-(2-methoxyethoxy)-5-morpholin-4-ylpyridazin-3-yl]-4-methylphenyl]pyridine-4-carboxamide
SMILESCOCCOc1nnc(-c2cc(NC(=O)c3ccnc(C(F)F)c3)ccc2C)cc1N1CCOCC1
InChIInChI=1S/C25H27F2N5O4/c1-16-3-4-18(29-24(33)17-5-6-28-21(13-17)23(26)27)14-19(16)20-15-22(32-7-9-35-10-8-32)25(31-30-20)36-12-11-34-2/h3-6,13-15,23H,7-12H2,1-2H3,(H,29,33)
InChIKeyQPOWGPGOTGCBQP-UHFFFAOYSA-N
XLogP3.90
TPSA98.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.52
LogP ≤ 53.90
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 2-(difluoromethyl)-N-[3-[6-(2-methoxyethoxy)-5-morpholin-4-ylpyridazin-3-yl]-4-methylphenyl]pyridine-4-carboxamide?
The IUPAC name of 2-(difluoromethyl)-N-[3-[6-(2-methoxyethoxy)-5-morpholin-4-ylpyridazin-3-yl]-4-methylphenyl]pyridine-4-carboxamide (CID 90456770) is 2-(difluoromethyl)-N-[3-[6-(2-methoxyethoxy)-5-morpholin-4-ylpyridazin-3-yl]-4-methylphenyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-(difluoromethyl)-N-[3-[6-(2-methoxyethoxy)-5-morpholin-4-ylpyridazin-3-yl]-4-methylphenyl]pyridine-4-carboxamide?
The canonical SMILES for 2-(difluoromethyl)-N-[3-[6-(2-methoxyethoxy)-5-morpholin-4-ylpyridazin-3-yl]-4-methylphenyl]pyridine-4-carboxamide is COCCOc1nnc(-c2cc(NC(=O)c3ccnc(C(F)F)c3)ccc2C)cc1N1CCOCC1.
What is the InChIKey of 2-(difluoromethyl)-N-[3-[6-(2-methoxyethoxy)-5-morpholin-4-ylpyridazin-3-yl]-4-methylphenyl]pyridine-4-carboxamide?
The InChIKey is QPOWGPGOTGCBQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N5O4/c1-16-3-4-18(29-24(33)17-5-6-28-21(13-17)23(26)27)14-19(16)20-15-22(32-7-9-35-10-8-32)25(31-30-20)36-12-11-34-2/h3-6,13-15,23H,7-12H2,1-2H3,(H,29,33).
What are the key properties of 2-(difluoromethyl)-N-[3-[6-(2-methoxyethoxy)-5-morpholin-4-ylpyridazin-3-yl]-4-methylphenyl]pyridine-4-carboxamide?
2-(difluoromethyl)-N-[3-[6-(2-methoxyethoxy)-5-morpholin-4-ylpyridazin-3-yl]-4-methylphenyl]pyridine-4-carboxamide has a molecular weight of 499.52 g/mol, XLogP of 3.90, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-N-[3-[6-(2-methoxyethoxy)-5-morpholin-4-ylpyridazin-3-yl]-4-methylphenyl]pyridine-4-carboxamide is sourced from PubChem (CID 90456770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).