3-[6-(difluoromethyl)-3-pyridinyl]-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]-6-oxo-1H-pyridazine-5-carboxamide

C16H18F2N4O3 — CID 155090771

IUPAC3-[6-(difluoromethyl)-3-pyridinyl]-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]-6-oxo-1H-pyridazine-5-carboxamide
SMILESC[C@@H](NC(=O)c1cc(-c2ccc(C(F)F)nc2)n[nH]c1=O)C(C)(C)O
InChIInChI=1S/C16H18F2N4O3/c1-8(16(2,3)25)20-14(23)10-6-12(21-22-15(10)24)9-4-5-11(13(17)18)19-7-9/h4-8,13,25H,1-3H3,(H,20,23)(H,22,24)/t8-/m1/s1
InChIKeyCIUKGXQSLURDDE-MRVPVSSYSA-N
MW352.34 g/mol
LogP1.66
Rot. Bonds5

About 3-[6-(difluoromethyl)-3-pyridinyl]-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]-6-oxo-1H-pyridazine-5-carboxamide

3-[6-(difluoromethyl)-3-pyridinyl]-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]-6-oxo-1H-pyridazine-5-carboxamide (PubChem CID 155090771) has the molecular formula C16H18F2N4O3 and a molecular weight of 352.34 g/mol. Its IUPAC name is 3-[6-(difluoromethyl)-3-pyridinyl]-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]-6-oxo-1H-pyridazine-5-carboxamide.

Molecular Properties

Compound Name3-[6-(difluoromethyl)-3-pyridinyl]-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]-6-oxo-1H-pyridazine-5-carboxamide
PubChem CID155090771
Molecular FormulaC16H18F2N4O3
Molecular Weight352.34 g/mol
Exact Mass352.13
IUPAC Name3-[6-(difluoromethyl)-3-pyridinyl]-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]-6-oxo-1H-pyridazine-5-carboxamide
SMILESC[C@@H](NC(=O)c1cc(-c2ccc(C(F)F)nc2)n[nH]c1=O)C(C)(C)O
InChIInChI=1S/C16H18F2N4O3/c1-8(16(2,3)25)20-14(23)10-6-12(21-22-15(10)24)9-4-5-11(13(17)18)19-7-9/h4-8,13,25H,1-3H3,(H,20,23)(H,22,24)/t8-/m1/s1
InChIKeyCIUKGXQSLURDDE-MRVPVSSYSA-N
XLogP1.66
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.34
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(difluoromethyl)-3-pyridinyl]-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]-6-oxo-1H-pyridazine-5-carboxamide?
The IUPAC name of 3-[6-(difluoromethyl)-3-pyridinyl]-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]-6-oxo-1H-pyridazine-5-carboxamide (CID 155090771) is 3-[6-(difluoromethyl)-3-pyridinyl]-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]-6-oxo-1H-pyridazine-5-carboxamide.
What is the SMILES notation for 3-[6-(difluoromethyl)-3-pyridinyl]-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]-6-oxo-1H-pyridazine-5-carboxamide?
The canonical SMILES for 3-[6-(difluoromethyl)-3-pyridinyl]-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]-6-oxo-1H-pyridazine-5-carboxamide is C[C@@H](NC(=O)c1cc(-c2ccc(C(F)F)nc2)n[nH]c1=O)C(C)(C)O.
What is the InChIKey of 3-[6-(difluoromethyl)-3-pyridinyl]-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]-6-oxo-1H-pyridazine-5-carboxamide?
The InChIKey is CIUKGXQSLURDDE-MRVPVSSYSA-N. The full InChI is InChI=1S/C16H18F2N4O3/c1-8(16(2,3)25)20-14(23)10-6-12(21-22-15(10)24)9-4-5-11(13(17)18)19-7-9/h4-8,13,25H,1-3H3,(H,20,23)(H,22,24)/t8-/m1/s1.
What are the key properties of 3-[6-(difluoromethyl)-3-pyridinyl]-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]-6-oxo-1H-pyridazine-5-carboxamide?
3-[6-(difluoromethyl)-3-pyridinyl]-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]-6-oxo-1H-pyridazine-5-carboxamide has a molecular weight of 352.34 g/mol, XLogP of 1.66, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(difluoromethyl)-3-pyridinyl]-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]-6-oxo-1H-pyridazine-5-carboxamide is sourced from PubChem (CID 155090771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).