N-[3-[2-(3-hydroxy-3-methylazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide

C26H27F3N6O3 — CID 90461576

IUPACN-[3-[2-(3-hydroxy-3-methylazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
SMILESCc1ccc(NC(=O)c2cnnc(C(F)(F)F)c2)cc1-c1cc(N2CCOCC2)nc(N2CC(C)(O)C2)c1
InChIInChI=1S/C26H27F3N6O3/c1-16-3-4-19(31-24(36)18-9-21(26(27,28)29)33-30-13-18)12-20(16)17-10-22(34-5-7-38-8-6-34)32-23(11-17)35-14-25(2,37)15-35/h3-4,9-13,37H,5-8,14-15H2,1-2H3,(H,31,36)
InChIKeyCMIJHFNTDXDDTO-UHFFFAOYSA-N
MW528.54 g/mol
LogP3.53
Rot. Bonds5

About N-[3-[2-(3-hydroxy-3-methylazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide

N-[3-[2-(3-hydroxy-3-methylazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide (PubChem CID 90461576) has the molecular formula C26H27F3N6O3 and a molecular weight of 528.54 g/mol. Its IUPAC name is N-[3-[2-(3-hydroxy-3-methylazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[2-(3-hydroxy-3-methylazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
PubChem CID90461576
Molecular FormulaC26H27F3N6O3
Molecular Weight528.54 g/mol
Exact Mass528.21
IUPAC NameN-[3-[2-(3-hydroxy-3-methylazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
SMILESCc1ccc(NC(=O)c2cnnc(C(F)(F)F)c2)cc1-c1cc(N2CCOCC2)nc(N2CC(C)(O)C2)c1
InChIInChI=1S/C26H27F3N6O3/c1-16-3-4-19(31-24(36)18-9-21(26(27,28)29)33-30-13-18)12-20(16)17-10-22(34-5-7-38-8-6-34)32-23(11-17)35-14-25(2,37)15-35/h3-4,9-13,37H,5-8,14-15H2,1-2H3,(H,31,36)
InChIKeyCMIJHFNTDXDDTO-UHFFFAOYSA-N
XLogP3.53
TPSA103.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.54
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[3-[2-(2-hydroxyethylamino)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 132067922
2-tert-butyl-N-[4-methyl-3-(2-morpholin-4-yl-4-pyridinyl)phenyl]pyridine-4-carboxamide
CID 86296890
N-[4-methyl-3-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-ylpyridin-4-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 90408411
N-(3-(2-(ethylamino)-6-morpholinopyrimidin-4-yl)-4-methylphenyl)-2-(trifluoromethyl)isonicotinamide
CID 90456295
(R)-N-(3-(2-((2-hydroxypropyl)amino)-6-morpholinopyridin-4-yl)-4-methylphenyl)-2-(trifluoromethyl)isonicotinamide
CID 90456369
US10245267, Example 1126
CID 90456376
N-[4-methyl-3-(1-methyl-2-morpholin-4-yl-6-oxopyridin-4-yl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 90456566
N-[4-methyl-3-[2-morpholin-4-yl-6-(oxolan-3-ylmethylamino)pyridin-4-yl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 90456641
N-[3-(2-ethoxy-6-morpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 90456905
N-[3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-6-morpholin-4-ylpyridin-4-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 90456906
N-[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 90456908
N-(3-(2-(3-hydroxyazetidin-1-yl)-6-morpholinopyridin-4-yl)-4-methylphenyl)-2-(trifluoromethyl)isonicotinamide
CID 90460502

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(3-hydroxy-3-methylazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide?
The IUPAC name of N-[3-[2-(3-hydroxy-3-methylazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide (CID 90461576) is N-[3-[2-(3-hydroxy-3-methylazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide.
What is the SMILES notation for N-[3-[2-(3-hydroxy-3-methylazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide?
The canonical SMILES for N-[3-[2-(3-hydroxy-3-methylazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide is Cc1ccc(NC(=O)c2cnnc(C(F)(F)F)c2)cc1-c1cc(N2CCOCC2)nc(N2CC(C)(O)C2)c1.
What is the InChIKey of N-[3-[2-(3-hydroxy-3-methylazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide?
The InChIKey is CMIJHFNTDXDDTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N6O3/c1-16-3-4-19(31-24(36)18-9-21(26(27,28)29)33-30-13-18)12-20(16)17-10-22(34-5-7-38-8-6-34)32-23(11-17)35-14-25(2,37)15-35/h3-4,9-13,37H,5-8,14-15H2,1-2H3,(H,31,36).
What are the key properties of N-[3-[2-(3-hydroxy-3-methylazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide?
N-[3-[2-(3-hydroxy-3-methylazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide has a molecular weight of 528.54 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(3-hydroxy-3-methylazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide is sourced from PubChem (CID 90461576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).