3-(difluoromethyl)-N-[5-(6-methoxy-5-morpholin-4-ylpyridazin-3-yl)-6-methyl-3-pyridinyl]benzamide

C23H23F2N5O3 — CID 90456616

IUPAC3-(difluoromethyl)-N-[5-(6-methoxy-5-morpholin-4-ylpyridazin-3-yl)-6-methyl-3-pyridinyl]benzamide
SMILESCOc1nnc(-c2cc(NC(=O)c3cccc(C(F)F)c3)cnc2C)cc1N1CCOCC1
InChIInChI=1S/C23H23F2N5O3/c1-14-18(19-12-20(23(32-2)29-28-19)30-6-8-33-9-7-30)11-17(13-26-14)27-22(31)16-5-3-4-15(10-16)21(24)25/h3-5,10-13,21H,6-9H2,1-2H3,(H,27,31)
InChIKeyQAANDEMVFNRZEX-UHFFFAOYSA-N
MW455.47 g/mol
LogP3.88
Rot. Bonds6

About 3-(difluoromethyl)-N-[5-(6-methoxy-5-morpholin-4-ylpyridazin-3-yl)-6-methyl-3-pyridinyl]benzamide

3-(difluoromethyl)-N-[5-(6-methoxy-5-morpholin-4-ylpyridazin-3-yl)-6-methyl-3-pyridinyl]benzamide (PubChem CID 90456616) has the molecular formula C23H23F2N5O3 and a molecular weight of 455.47 g/mol. Its IUPAC name is 3-(difluoromethyl)-N-[5-(6-methoxy-5-morpholin-4-ylpyridazin-3-yl)-6-methyl-3-pyridinyl]benzamide.

Molecular Properties

Compound Name3-(difluoromethyl)-N-[5-(6-methoxy-5-morpholin-4-ylpyridazin-3-yl)-6-methyl-3-pyridinyl]benzamide
PubChem CID90456616
Molecular FormulaC23H23F2N5O3
Molecular Weight455.47 g/mol
Exact Mass455.18
IUPAC Name3-(difluoromethyl)-N-[5-(6-methoxy-5-morpholin-4-ylpyridazin-3-yl)-6-methyl-3-pyridinyl]benzamide
SMILESCOc1nnc(-c2cc(NC(=O)c3cccc(C(F)F)c3)cnc2C)cc1N1CCOCC1
InChIInChI=1S/C23H23F2N5O3/c1-14-18(19-12-20(23(32-2)29-28-19)30-6-8-33-9-7-30)11-17(13-26-14)27-22(31)16-5-3-4-15(10-16)21(24)25/h3-5,10-13,21H,6-9H2,1-2H3,(H,27,31)
InChIKeyQAANDEMVFNRZEX-UHFFFAOYSA-N
XLogP3.88
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-N-[5-(6-methoxy-5-morpholin-4-ylpyridazin-3-yl)-6-methyl-3-pyridinyl]benzamide?
The IUPAC name of 3-(difluoromethyl)-N-[5-(6-methoxy-5-morpholin-4-ylpyridazin-3-yl)-6-methyl-3-pyridinyl]benzamide (CID 90456616) is 3-(difluoromethyl)-N-[5-(6-methoxy-5-morpholin-4-ylpyridazin-3-yl)-6-methyl-3-pyridinyl]benzamide.
What is the SMILES notation for 3-(difluoromethyl)-N-[5-(6-methoxy-5-morpholin-4-ylpyridazin-3-yl)-6-methyl-3-pyridinyl]benzamide?
The canonical SMILES for 3-(difluoromethyl)-N-[5-(6-methoxy-5-morpholin-4-ylpyridazin-3-yl)-6-methyl-3-pyridinyl]benzamide is COc1nnc(-c2cc(NC(=O)c3cccc(C(F)F)c3)cnc2C)cc1N1CCOCC1.
What is the InChIKey of 3-(difluoromethyl)-N-[5-(6-methoxy-5-morpholin-4-ylpyridazin-3-yl)-6-methyl-3-pyridinyl]benzamide?
The InChIKey is QAANDEMVFNRZEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N5O3/c1-14-18(19-12-20(23(32-2)29-28-19)30-6-8-33-9-7-30)11-17(13-26-14)27-22(31)16-5-3-4-15(10-16)21(24)25/h3-5,10-13,21H,6-9H2,1-2H3,(H,27,31).
What are the key properties of 3-(difluoromethyl)-N-[5-(6-methoxy-5-morpholin-4-ylpyridazin-3-yl)-6-methyl-3-pyridinyl]benzamide?
3-(difluoromethyl)-N-[5-(6-methoxy-5-morpholin-4-ylpyridazin-3-yl)-6-methyl-3-pyridinyl]benzamide has a molecular weight of 455.47 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-N-[5-(6-methoxy-5-morpholin-4-ylpyridazin-3-yl)-6-methyl-3-pyridinyl]benzamide is sourced from PubChem (CID 90456616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).