N-[1-(2,2-difluoroethyl)piperidin-4-yl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide

C12H18F2N4O2 — CID 100904017

IUPACN-[1-(2,2-difluoroethyl)piperidin-4-yl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
SMILESO=C1CCC(C(=O)NC2CCN(CC(F)F)CC2)=NN1
InChIInChI=1S/C12H18F2N4O2/c13-10(14)7-18-5-3-8(4-6-18)15-12(20)9-1-2-11(19)17-16-9/h8,10H,1-7H2,(H,15,20)(H,17,19)
InChIKeyXTRPOXNAXKJXAR-UHFFFAOYSA-N
MW288.30 g/mol
LogP0.10
Rot. Bonds4

About N-[1-(2,2-difluoroethyl)piperidin-4-yl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide

N-[1-(2,2-difluoroethyl)piperidin-4-yl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide (PubChem CID 100904017) has the molecular formula C12H18F2N4O2 and a molecular weight of 288.30 g/mol. Its IUPAC name is N-[1-(2,2-difluoroethyl)piperidin-4-yl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[1-(2,2-difluoroethyl)piperidin-4-yl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
PubChem CID100904017
Molecular FormulaC12H18F2N4O2
Molecular Weight288.30 g/mol
Exact Mass288.14
IUPAC NameN-[1-(2,2-difluoroethyl)piperidin-4-yl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
SMILESO=C1CCC(C(=O)NC2CCN(CC(F)F)CC2)=NN1
InChIInChI=1S/C12H18F2N4O2/c13-10(14)7-18-5-3-8(4-6-18)15-12(20)9-1-2-11(19)17-16-9/h8,10H,1-7H2,(H,15,20)(H,17,19)
InChIKeyXTRPOXNAXKJXAR-UHFFFAOYSA-N
XLogP0.10
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2,2-difluoroethyl)piperidin-4-yl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide?
The IUPAC name of N-[1-(2,2-difluoroethyl)piperidin-4-yl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide (CID 100904017) is N-[1-(2,2-difluoroethyl)piperidin-4-yl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide.
What is the SMILES notation for N-[1-(2,2-difluoroethyl)piperidin-4-yl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide?
The canonical SMILES for N-[1-(2,2-difluoroethyl)piperidin-4-yl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide is O=C1CCC(C(=O)NC2CCN(CC(F)F)CC2)=NN1.
What is the InChIKey of N-[1-(2,2-difluoroethyl)piperidin-4-yl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide?
The InChIKey is XTRPOXNAXKJXAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2N4O2/c13-10(14)7-18-5-3-8(4-6-18)15-12(20)9-1-2-11(19)17-16-9/h8,10H,1-7H2,(H,15,20)(H,17,19).
What are the key properties of N-[1-(2,2-difluoroethyl)piperidin-4-yl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide?
N-[1-(2,2-difluoroethyl)piperidin-4-yl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide has a molecular weight of 288.30 g/mol, XLogP of 0.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,2-difluoroethyl)piperidin-4-yl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide is sourced from PubChem (CID 100904017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).