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

C23H21F5N6O3 — CID 90456927

IUPACN-[5-[6-(2,2-difluoroethoxy)-5-morpholin-4-ylpyridazin-3-yl]-6-methyl-3-pyridinyl]-5-(trifluoromethyl)pyridine-3-carboxamide
SMILESCc1ncc(NC(=O)c2cncc(C(F)(F)F)c2)cc1-c1cc(N2CCOCC2)c(OCC(F)F)nn1
InChIInChI=1S/C23H21F5N6O3/c1-13-17(7-16(11-30-13)31-21(35)14-6-15(10-29-9-14)23(26,27)28)18-8-19(34-2-4-36-5-3-34)22(33-32-18)37-12-20(24)25/h6-11,20H,2-5,12H2,1H3,(H,31,35)
InChIKeyDZYQLRIKVLHQEF-UHFFFAOYSA-N
MW524.45 g/mol
LogP3.99
Rot. Bonds7

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

N-[5-[6-(2,2-difluoroethoxy)-5-morpholin-4-ylpyridazin-3-yl]-6-methyl-3-pyridinyl]-5-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 90456927) has the molecular formula C23H21F5N6O3 and a molecular weight of 524.45 g/mol. Its IUPAC name is N-[5-[6-(2,2-difluoroethoxy)-5-morpholin-4-ylpyridazin-3-yl]-6-methyl-3-pyridinyl]-5-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[5-[6-(2,2-difluoroethoxy)-5-morpholin-4-ylpyridazin-3-yl]-6-methyl-3-pyridinyl]-5-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID90456927
Molecular FormulaC23H21F5N6O3
Molecular Weight524.45 g/mol
Exact Mass524.16
IUPAC NameN-[5-[6-(2,2-difluoroethoxy)-5-morpholin-4-ylpyridazin-3-yl]-6-methyl-3-pyridinyl]-5-(trifluoromethyl)pyridine-3-carboxamide
SMILESCc1ncc(NC(=O)c2cncc(C(F)(F)F)c2)cc1-c1cc(N2CCOCC2)c(OCC(F)F)nn1
InChIInChI=1S/C23H21F5N6O3/c1-13-17(7-16(11-30-13)31-21(35)14-6-15(10-29-9-14)23(26,27)28)18-8-19(34-2-4-36-5-3-34)22(33-32-18)37-12-20(24)25/h6-11,20H,2-5,12H2,1H3,(H,31,35)
InChIKeyDZYQLRIKVLHQEF-UHFFFAOYSA-N
XLogP3.99
TPSA102.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.45
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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]-5-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of N-[5-[6-(2,2-difluoroethoxy)-5-morpholin-4-ylpyridazin-3-yl]-6-methyl-3-pyridinyl]-5-(trifluoromethyl)pyridine-3-carboxamide (CID 90456927) is N-[5-[6-(2,2-difluoroethoxy)-5-morpholin-4-ylpyridazin-3-yl]-6-methyl-3-pyridinyl]-5-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[5-[6-(2,2-difluoroethoxy)-5-morpholin-4-ylpyridazin-3-yl]-6-methyl-3-pyridinyl]-5-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for N-[5-[6-(2,2-difluoroethoxy)-5-morpholin-4-ylpyridazin-3-yl]-6-methyl-3-pyridinyl]-5-(trifluoromethyl)pyridine-3-carboxamide is Cc1ncc(NC(=O)c2cncc(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]-5-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is DZYQLRIKVLHQEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F5N6O3/c1-13-17(7-16(11-30-13)31-21(35)14-6-15(10-29-9-14)23(26,27)28)18-8-19(34-2-4-36-5-3-34)22(33-32-18)37-12-20(24)25/h6-11,20H,2-5,12H2,1H3,(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]-5-(trifluoromethyl)pyridine-3-carboxamide?
N-[5-[6-(2,2-difluoroethoxy)-5-morpholin-4-ylpyridazin-3-yl]-6-methyl-3-pyridinyl]-5-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 524.45 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 8 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]-5-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 90456927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).