N-[5-[6-(2,2-difluoroethoxy)-5-morpholin-4-ylpyridazin-3-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide

C24H22F5N5O3 — CID 90456779

IUPACN-[5-[6-(2,2-difluoroethoxy)-5-morpholin-4-ylpyridazin-3-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
SMILESCc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc(N2CCOCC2)c(OCC(F)F)nn1
InChIInChI=1S/C24H22F5N5O3/c1-14-18(10-17(12-30-14)31-22(35)15-3-2-4-16(9-15)24(27,28)29)19-11-20(34-5-7-36-8-6-34)23(33-32-19)37-13-21(25)26/h2-4,9-12,21H,5-8,13H2,1H3,(H,31,35)
InChIKeyYFCGZSBLRQTQCQ-UHFFFAOYSA-N
MW523.46 g/mol
LogP4.60
Rot. Bonds7

About N-[5-[6-(2,2-difluoroethoxy)-5-morpholin-4-ylpyridazin-3-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide

N-[5-[6-(2,2-difluoroethoxy)-5-morpholin-4-ylpyridazin-3-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide (PubChem CID 90456779) has the molecular formula C24H22F5N5O3 and a molecular weight of 523.46 g/mol. Its IUPAC name is N-[5-[6-(2,2-difluoroethoxy)-5-morpholin-4-ylpyridazin-3-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[5-[6-(2,2-difluoroethoxy)-5-morpholin-4-ylpyridazin-3-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
PubChem CID90456779
Molecular FormulaC24H22F5N5O3
Molecular Weight523.46 g/mol
Exact Mass523.16
IUPAC NameN-[5-[6-(2,2-difluoroethoxy)-5-morpholin-4-ylpyridazin-3-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
SMILESCc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc(N2CCOCC2)c(OCC(F)F)nn1
InChIInChI=1S/C24H22F5N5O3/c1-14-18(10-17(12-30-14)31-22(35)15-3-2-4-16(9-15)24(27,28)29)19-11-20(34-5-7-36-8-6-34)23(33-32-19)37-13-21(25)26/h2-4,9-12,21H,5-8,13H2,1H3,(H,31,35)
InChIKeyYFCGZSBLRQTQCQ-UHFFFAOYSA-N
XLogP4.60
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.46
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-[6-(2,2-difluoroethoxy)-5-morpholin-4-ylpyridazin-3-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[5-[6-(2,2-difluoroethoxy)-5-morpholin-4-ylpyridazin-3-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide (CID 90456779) is N-[5-[6-(2,2-difluoroethoxy)-5-morpholin-4-ylpyridazin-3-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[5-[6-(2,2-difluoroethoxy)-5-morpholin-4-ylpyridazin-3-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[5-[6-(2,2-difluoroethoxy)-5-morpholin-4-ylpyridazin-3-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide is Cc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc(N2CCOCC2)c(OCC(F)F)nn1.
What is the InChIKey of N-[5-[6-(2,2-difluoroethoxy)-5-morpholin-4-ylpyridazin-3-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The InChIKey is YFCGZSBLRQTQCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F5N5O3/c1-14-18(10-17(12-30-14)31-22(35)15-3-2-4-16(9-15)24(27,28)29)19-11-20(34-5-7-36-8-6-34)23(33-32-19)37-13-21(25)26/h2-4,9-12,21H,5-8,13H2,1H3,(H,31,35).
What are the key properties of N-[5-[6-(2,2-difluoroethoxy)-5-morpholin-4-ylpyridazin-3-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
N-[5-[6-(2,2-difluoroethoxy)-5-morpholin-4-ylpyridazin-3-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide has a molecular weight of 523.46 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[6-(2,2-difluoroethoxy)-5-morpholin-4-ylpyridazin-3-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 90456779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).