N-[4-methyl-3-[2-morpholin-4-yl-6-(oxan-4-yloxy)-4-pyridinyl]phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide;molecular hydrogen

C27H30F3N5O4 — CID 144717535

IUPACN-[4-methyl-3-[2-morpholin-4-yl-6-(oxan-4-yloxy)-4-pyridinyl]phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide;molecular hydrogen
SMILESCc1ccc(NC(=O)c2cnnc(C(F)(F)F)c2)cc1-c1cc(OC2CCOCC2)nc(N2CCOCC2)c1.[H][H]
InChIInChI=1S/C27H28F3N5O4.H2/c1-17-2-3-20(32-26(36)19-12-23(27(28,29)30)34-31-16-19)15-22(17)18-13-24(35-6-10-38-11-7-35)33-25(14-18)39-21-4-8-37-9-5-21;/h2-3,12-16,21H,4-11H2,1H3,(H,32,36);1H
InChIKeyZTFDLCGFFAIXAE-UHFFFAOYSA-N
MW545.56 g/mol
LogP4.76
Rot. Bonds6

About N-[4-methyl-3-[2-morpholin-4-yl-6-(oxan-4-yloxy)-4-pyridinyl]phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide;molecular hydrogen

N-[4-methyl-3-[2-morpholin-4-yl-6-(oxan-4-yloxy)-4-pyridinyl]phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide;molecular hydrogen (PubChem CID 144717535) has the molecular formula C27H30F3N5O4 and a molecular weight of 545.56 g/mol. Its IUPAC name is N-[4-methyl-3-[2-morpholin-4-yl-6-(oxan-4-yloxy)-4-pyridinyl]phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide;molecular hydrogen.

Molecular Properties

Compound NameN-[4-methyl-3-[2-morpholin-4-yl-6-(oxan-4-yloxy)-4-pyridinyl]phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide;molecular hydrogen
PubChem CID144717535
Molecular FormulaC27H30F3N5O4
Molecular Weight545.56 g/mol
Exact Mass545.22
IUPAC NameN-[4-methyl-3-[2-morpholin-4-yl-6-(oxan-4-yloxy)-4-pyridinyl]phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide;molecular hydrogen
SMILESCc1ccc(NC(=O)c2cnnc(C(F)(F)F)c2)cc1-c1cc(OC2CCOCC2)nc(N2CCOCC2)c1.[H][H]
InChIInChI=1S/C27H28F3N5O4.H2/c1-17-2-3-20(32-26(36)19-12-23(27(28,29)30)34-31-16-19)15-22(17)18-13-24(35-6-10-38-11-7-35)33-25(14-18)39-21-4-8-37-9-5-21;/h2-3,12-16,21H,4-11H2,1H3,(H,32,36);1H
InChIKeyZTFDLCGFFAIXAE-UHFFFAOYSA-N
XLogP4.76
TPSA98.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.56
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

Naporafenib
CID 90456533
2-[4-[2-Methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-ylpyridin-2-yl]oxyethyl dihydrogen phosphate
CID 118938835
2-[4-[5-[[2-(1,1-difluoroethyl)pyridine-4-carbonyl]amino]-2-methylphenyl]-6-[(3R)-3-methylmorpholin-4-yl]pyridin-2-yl]oxyethyl dihydrogen phosphate
CID 118938855
2-[6-[(3R)-3-methylmorpholin-4-yl]-4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]pyridin-2-yl]oxyethyl dihydrogen phosphate
CID 118938856
N-[3-(6-ethoxy-5-morpholin-4-ylpyridin-3-yl)-4-methylphenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 90456442
N-[3-(6-ethoxy-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]-6-(2-fluoropropan-2-yl)pyridazine-4-carboxamide
CID 90456648
US10245267, Example 577
CID 90456727
2-(1,1-difluoroethyl)-N-[4-methyl-3-[5-morpholin-4-yl-6-(oxan-4-yloxy)pyridazin-3-yl]phenyl]pyridine-4-carboxamide
CID 90460511
N-[4-methyl-3-[2-morpholin-4-yl-6-(oxan-4-yloxy)pyridin-4-yl]phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 90460650
2-(1,1-difluoroethyl)-N-[4-methyl-3-(5-morpholin-4-yl-6-propan-2-yloxypyridazin-3-yl)phenyl]pyridine-4-carboxamide
CID 90461094
N-[4-methyl-3-[5-morpholin-4-yl-6-(oxan-4-yloxy)pyridin-3-yl]phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 90461223
2-(2-fluoropropan-2-yl)-N-[3-[2-(2-hydroxyethoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide
CID 90461224

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[2-morpholin-4-yl-6-(oxan-4-yloxy)-4-pyridinyl]phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide;molecular hydrogen?
The IUPAC name of N-[4-methyl-3-[2-morpholin-4-yl-6-(oxan-4-yloxy)-4-pyridinyl]phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide;molecular hydrogen (CID 144717535) is N-[4-methyl-3-[2-morpholin-4-yl-6-(oxan-4-yloxy)-4-pyridinyl]phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide;molecular hydrogen.
What is the SMILES notation for N-[4-methyl-3-[2-morpholin-4-yl-6-(oxan-4-yloxy)-4-pyridinyl]phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide;molecular hydrogen?
The canonical SMILES for N-[4-methyl-3-[2-morpholin-4-yl-6-(oxan-4-yloxy)-4-pyridinyl]phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide;molecular hydrogen is Cc1ccc(NC(=O)c2cnnc(C(F)(F)F)c2)cc1-c1cc(OC2CCOCC2)nc(N2CCOCC2)c1.[H][H].
What is the InChIKey of N-[4-methyl-3-[2-morpholin-4-yl-6-(oxan-4-yloxy)-4-pyridinyl]phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide;molecular hydrogen?
The InChIKey is ZTFDLCGFFAIXAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N5O4.H2/c1-17-2-3-20(32-26(36)19-12-23(27(28,29)30)34-31-16-19)15-22(17)18-13-24(35-6-10-38-11-7-35)33-25(14-18)39-21-4-8-37-9-5-21;/h2-3,12-16,21H,4-11H2,1H3,(H,32,36);1H.
What are the key properties of N-[4-methyl-3-[2-morpholin-4-yl-6-(oxan-4-yloxy)-4-pyridinyl]phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide;molecular hydrogen?
N-[4-methyl-3-[2-morpholin-4-yl-6-(oxan-4-yloxy)-4-pyridinyl]phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide;molecular hydrogen has a molecular weight of 545.56 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-[2-morpholin-4-yl-6-(oxan-4-yloxy)-4-pyridinyl]phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide;molecular hydrogen is sourced from PubChem (CID 144717535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).