3-oxo-2-pyridin-3-yl-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide

C20H14F6N4O3 — CID 142411020

IUPAC3-oxo-2-pyridin-3-yl-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide
SMILESO=C(NC[C@H](O)C(F)(F)F)c1cc(-c2ccc(C(F)(F)F)cc2)nn(-c2cccnc2)c1=O
InChIInChI=1S/C20H14F6N4O3/c21-19(22,23)12-5-3-11(4-6-12)15-8-14(17(32)28-10-16(31)20(24,25)26)18(33)30(29-15)13-2-1-7-27-9-13/h1-9,16,31H,10H2,(H,28,32)/t16-/m0/s1
InChIKeyGRJGTEGJNWUTQY-INIZCTEOSA-N
MW472.35 g/mol
LogP2.97
Rot. Bonds5

About 3-oxo-2-pyridin-3-yl-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide

3-oxo-2-pyridin-3-yl-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide (PubChem CID 142411020) has the molecular formula C20H14F6N4O3 and a molecular weight of 472.35 g/mol. Its IUPAC name is 3-oxo-2-pyridin-3-yl-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide.

Molecular Properties

Compound Name3-oxo-2-pyridin-3-yl-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide
PubChem CID142411020
Molecular FormulaC20H14F6N4O3
Molecular Weight472.35 g/mol
Exact Mass472.10
IUPAC Name3-oxo-2-pyridin-3-yl-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide
SMILESO=C(NC[C@H](O)C(F)(F)F)c1cc(-c2ccc(C(F)(F)F)cc2)nn(-c2cccnc2)c1=O
InChIInChI=1S/C20H14F6N4O3/c21-19(22,23)12-5-3-11(4-6-12)15-8-14(17(32)28-10-16(31)20(24,25)26)18(33)30(29-15)13-2-1-7-27-9-13/h1-9,16,31H,10H2,(H,28,32)/t16-/m0/s1
InChIKeyGRJGTEGJNWUTQY-INIZCTEOSA-N
XLogP2.97
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.35
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-2-pyridin-3-yl-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide?
The IUPAC name of 3-oxo-2-pyridin-3-yl-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide (CID 142411020) is 3-oxo-2-pyridin-3-yl-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide.
What is the SMILES notation for 3-oxo-2-pyridin-3-yl-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide?
The canonical SMILES for 3-oxo-2-pyridin-3-yl-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide is O=C(NC[C@H](O)C(F)(F)F)c1cc(-c2ccc(C(F)(F)F)cc2)nn(-c2cccnc2)c1=O.
What is the InChIKey of 3-oxo-2-pyridin-3-yl-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide?
The InChIKey is GRJGTEGJNWUTQY-INIZCTEOSA-N. The full InChI is InChI=1S/C20H14F6N4O3/c21-19(22,23)12-5-3-11(4-6-12)15-8-14(17(32)28-10-16(31)20(24,25)26)18(33)30(29-15)13-2-1-7-27-9-13/h1-9,16,31H,10H2,(H,28,32)/t16-/m0/s1.
What are the key properties of 3-oxo-2-pyridin-3-yl-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide?
3-oxo-2-pyridin-3-yl-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide has a molecular weight of 472.35 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-2-pyridin-3-yl-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide is sourced from PubChem (CID 142411020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).