2-(1,1-difluoroethyl)-N-[3-[6-(2-methoxyethoxy)-5-morpholin-4-ylpyridazin-3-yl]-4-methylphenyl]pyridine-4-carboxamide

C26H29F2N5O4 — CID 90456673

IUPAC2-(1,1-difluoroethyl)-N-[3-[6-(2-methoxyethoxy)-5-morpholin-4-ylpyridazin-3-yl]-4-methylphenyl]pyridine-4-carboxamide
SMILESCOCCOc1nnc(-c2cc(NC(=O)c3ccnc(C(C)(F)F)c3)ccc2C)cc1N1CCOCC1
InChIInChI=1S/C26H29F2N5O4/c1-17-4-5-19(30-24(34)18-6-7-29-23(14-18)26(2,27)28)15-20(17)21-16-22(33-8-10-36-11-9-33)25(32-31-21)37-13-12-35-3/h4-7,14-16H,8-13H2,1-3H3,(H,30,34)
InChIKeyJDAWBAOYRPWDSU-UHFFFAOYSA-N
MW513.55 g/mol
LogP4.07
Rot. Bonds9

About 2-(1,1-difluoroethyl)-N-[3-[6-(2-methoxyethoxy)-5-morpholin-4-ylpyridazin-3-yl]-4-methylphenyl]pyridine-4-carboxamide

2-(1,1-difluoroethyl)-N-[3-[6-(2-methoxyethoxy)-5-morpholin-4-ylpyridazin-3-yl]-4-methylphenyl]pyridine-4-carboxamide (PubChem CID 90456673) has the molecular formula C26H29F2N5O4 and a molecular weight of 513.55 g/mol. Its IUPAC name is 2-(1,1-difluoroethyl)-N-[3-[6-(2-methoxyethoxy)-5-morpholin-4-ylpyridazin-3-yl]-4-methylphenyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-(1,1-difluoroethyl)-N-[3-[6-(2-methoxyethoxy)-5-morpholin-4-ylpyridazin-3-yl]-4-methylphenyl]pyridine-4-carboxamide
PubChem CID90456673
Molecular FormulaC26H29F2N5O4
Molecular Weight513.55 g/mol
Exact Mass513.22
IUPAC Name2-(1,1-difluoroethyl)-N-[3-[6-(2-methoxyethoxy)-5-morpholin-4-ylpyridazin-3-yl]-4-methylphenyl]pyridine-4-carboxamide
SMILESCOCCOc1nnc(-c2cc(NC(=O)c3ccnc(C(C)(F)F)c3)ccc2C)cc1N1CCOCC1
InChIInChI=1S/C26H29F2N5O4/c1-17-4-5-19(30-24(34)18-6-7-29-23(14-18)26(2,27)28)15-20(17)21-16-22(33-8-10-36-11-9-33)25(32-31-21)37-13-12-35-3/h4-7,14-16H,8-13H2,1-3H3,(H,30,34)
InChIKeyJDAWBAOYRPWDSU-UHFFFAOYSA-N
XLogP4.07
TPSA98.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.55
LogP ≤ 54.07
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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Related Compounds

N-(2-methyl-5'-morpholino-6'-((tetrahydro-2H-pyran-4-yl)oxy)-[3,3'-bipyridin]-5-yl)-3-(trifluoromethyl)benzamide
CID 90408826
N-[6-methyl-5-(5-morpholin-4-yl-6-propan-2-yloxypyridin-3-yl)pyridin-3-yl]-3-(trifluoromethyl)benzamide
CID 90407961
N-[5-(6-methoxy-5-morpholin-4-ylpyridin-3-yl)-6-methylpyridin-3-yl]-3-(trifluoromethyl)benzamide
CID 90408582
N-[5-[6-(2-hydroxyethoxy)-5-morpholin-4-ylpyridin-3-yl]-6-methylpyridin-3-yl]-3-(trifluoromethyl)benzamide
CID 90409579
N-[6-methyl-5-[5-morpholin-4-yl-6-(oxan-4-yloxy)pyridazin-3-yl]pyridin-3-yl]-3-(trifluoromethyl)benzamide
CID 90456597
N-[5-[6-[(3R,4S)-3-fluorooxan-4-yl]oxy-5-morpholin-4-ylpyridin-3-yl]-6-methylpyridin-3-yl]-3-(trifluoromethyl)benzamide
CID 117609669
N-[5-[6-(4-deuteriooxan-4-yl)oxy-5-morpholin-4-ylpyridin-3-yl]-6-methylpyridin-3-yl]-3-(trifluoromethyl)benzamide
CID 118870913
2-[5-[2-Methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-3-morpholin-4-ylpyridin-2-yl]oxyethyl dihydrogen phosphate
CID 118938861
N-[5-[6-[(3S,4S)-3-methoxyoxan-4-yl]oxy-5-morpholin-4-ylpyridin-3-yl]-6-methylpyridin-3-yl]-3-(trifluoromethyl)benzamide
CID 118887129
N-[3-(2-methoxy-5-morpholin-4-ylpyridin-3-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 86295254
N-[3-[6-[(1R)-1-cyanoethoxy]-5-morpholin-4-ylpyridin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 90408059
N-[3-[6-[(1S)-1-cyanoethoxy]-5-morpholin-4-ylpyridin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 90408138

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-difluoroethyl)-N-[3-[6-(2-methoxyethoxy)-5-morpholin-4-ylpyridazin-3-yl]-4-methylphenyl]pyridine-4-carboxamide?
The IUPAC name of 2-(1,1-difluoroethyl)-N-[3-[6-(2-methoxyethoxy)-5-morpholin-4-ylpyridazin-3-yl]-4-methylphenyl]pyridine-4-carboxamide (CID 90456673) is 2-(1,1-difluoroethyl)-N-[3-[6-(2-methoxyethoxy)-5-morpholin-4-ylpyridazin-3-yl]-4-methylphenyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-(1,1-difluoroethyl)-N-[3-[6-(2-methoxyethoxy)-5-morpholin-4-ylpyridazin-3-yl]-4-methylphenyl]pyridine-4-carboxamide?
The canonical SMILES for 2-(1,1-difluoroethyl)-N-[3-[6-(2-methoxyethoxy)-5-morpholin-4-ylpyridazin-3-yl]-4-methylphenyl]pyridine-4-carboxamide is COCCOc1nnc(-c2cc(NC(=O)c3ccnc(C(C)(F)F)c3)ccc2C)cc1N1CCOCC1.
What is the InChIKey of 2-(1,1-difluoroethyl)-N-[3-[6-(2-methoxyethoxy)-5-morpholin-4-ylpyridazin-3-yl]-4-methylphenyl]pyridine-4-carboxamide?
The InChIKey is JDAWBAOYRPWDSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2N5O4/c1-17-4-5-19(30-24(34)18-6-7-29-23(14-18)26(2,27)28)15-20(17)21-16-22(33-8-10-36-11-9-33)25(32-31-21)37-13-12-35-3/h4-7,14-16H,8-13H2,1-3H3,(H,30,34).
What are the key properties of 2-(1,1-difluoroethyl)-N-[3-[6-(2-methoxyethoxy)-5-morpholin-4-ylpyridazin-3-yl]-4-methylphenyl]pyridine-4-carboxamide?
2-(1,1-difluoroethyl)-N-[3-[6-(2-methoxyethoxy)-5-morpholin-4-ylpyridazin-3-yl]-4-methylphenyl]pyridine-4-carboxamide has a molecular weight of 513.55 g/mol, XLogP of 4.07, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-difluoroethyl)-N-[3-[6-(2-methoxyethoxy)-5-morpholin-4-ylpyridazin-3-yl]-4-methylphenyl]pyridine-4-carboxamide is sourced from PubChem (CID 90456673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).