N-[(S)-(3-fluoro-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-6-oxo-1H-pyridazine-3-carboxamide

C18H12F4N4O2 — CID 71165365

IUPACN-[(S)-(3-fluoro-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-6-oxo-1H-pyridazine-3-carboxamide
SMILESO=C(N[C@@H](c1ccc(C(F)(F)F)cc1)c1ncccc1F)c1ccc(=O)[nH]n1
InChIInChI=1S/C18H12F4N4O2/c19-12-2-1-9-23-16(12)15(10-3-5-11(6-4-10)18(20,21)22)24-17(28)13-7-8-14(27)26-25-13/h1-9,15H,(H,24,28)(H,26,27)/t15-/m0/s1
InChIKeyGLFJVPICGCBFDW-HNNXBMFYSA-N
MW392.31 g/mol
LogP2.84
Rot. Bonds4

About N-[(S)-(3-fluoro-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-6-oxo-1H-pyridazine-3-carboxamide

N-[(S)-(3-fluoro-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-6-oxo-1H-pyridazine-3-carboxamide (PubChem CID 71165365) has the molecular formula C18H12F4N4O2 and a molecular weight of 392.31 g/mol. Its IUPAC name is N-[(S)-(3-fluoro-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-6-oxo-1H-pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[(S)-(3-fluoro-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-6-oxo-1H-pyridazine-3-carboxamide
PubChem CID71165365
Molecular FormulaC18H12F4N4O2
Molecular Weight392.31 g/mol
Exact Mass392.09
IUPAC NameN-[(S)-(3-fluoro-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-6-oxo-1H-pyridazine-3-carboxamide
SMILESO=C(N[C@@H](c1ccc(C(F)(F)F)cc1)c1ncccc1F)c1ccc(=O)[nH]n1
InChIInChI=1S/C18H12F4N4O2/c19-12-2-1-9-23-16(12)15(10-3-5-11(6-4-10)18(20,21)22)24-17(28)13-7-8-14(27)26-25-13/h1-9,15H,(H,24,28)(H,26,27)/t15-/m0/s1
InChIKeyGLFJVPICGCBFDW-HNNXBMFYSA-N
XLogP2.84
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.31
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-(3-fluoro-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-6-oxo-1H-pyridazine-3-carboxamide?
The IUPAC name of N-[(S)-(3-fluoro-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-6-oxo-1H-pyridazine-3-carboxamide (CID 71165365) is N-[(S)-(3-fluoro-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-6-oxo-1H-pyridazine-3-carboxamide.
What is the SMILES notation for N-[(S)-(3-fluoro-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-6-oxo-1H-pyridazine-3-carboxamide?
The canonical SMILES for N-[(S)-(3-fluoro-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-6-oxo-1H-pyridazine-3-carboxamide is O=C(N[C@@H](c1ccc(C(F)(F)F)cc1)c1ncccc1F)c1ccc(=O)[nH]n1.
What is the InChIKey of N-[(S)-(3-fluoro-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-6-oxo-1H-pyridazine-3-carboxamide?
The InChIKey is GLFJVPICGCBFDW-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H12F4N4O2/c19-12-2-1-9-23-16(12)15(10-3-5-11(6-4-10)18(20,21)22)24-17(28)13-7-8-14(27)26-25-13/h1-9,15H,(H,24,28)(H,26,27)/t15-/m0/s1.
What are the key properties of N-[(S)-(3-fluoro-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-6-oxo-1H-pyridazine-3-carboxamide?
N-[(S)-(3-fluoro-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-6-oxo-1H-pyridazine-3-carboxamide has a molecular weight of 392.31 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(3-fluoro-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]-6-oxo-1H-pyridazine-3-carboxamide is sourced from PubChem (CID 71165365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).