N-[(1S)-1-cyano-2-hydroxyethyl]-2-(5-fluoro-3-pyridinyl)-3-oxo-6-[6-(trifluoromethyl)-3-pyridinyl]pyridazine-4-carboxamide

C19H12F4N6O3 — CID 153406704

About N-[(1S)-1-cyano-2-hydroxyethyl]-2-(5-fluoro-3-pyridinyl)-3-oxo-6-[6-(trifluoromethyl)-3-pyridinyl]pyridazine-4-carboxamide

N-[(1S)-1-cyano-2-hydroxyethyl]-2-(5-fluoro-3-pyridinyl)-3-oxo-6-[6-(trifluoromethyl)-3-pyridinyl]pyridazine-4-carboxamide (PubChem CID 153406704) has the molecular formula C19H12F4N6O3 and a molecular weight of 448.34 g/mol. Its IUPAC name is N-[(1S)-1-cyano-2-hydroxyethyl]-2-(5-fluoro-3-pyridinyl)-3-oxo-6-[6-(trifluoromethyl)-3-pyridinyl]pyridazine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-cyano-2-hydroxyethyl]-2-(5-fluoro-3-pyridinyl)-3-oxo-6-[6-(trifluoromethyl)-3-pyridinyl]pyridazine-4-carboxamide
• PubChem CID: 153406704
• Molecular Formula: C19H12F4N6O3
• Molecular Weight: 448.34 g/mol
• Exact Mass: 448.09
• IUPAC Name: N-[(1S)-1-cyano-2-hydroxyethyl]-2-(5-fluoro-3-pyridinyl)-3-oxo-6-[6-(trifluoromethyl)-3-pyridinyl]pyridazine-4-carboxamide
• SMILES: N#C[C@@H](CO)NC(=O)c1cc(-c2ccc(C(F)(F)F)nc2)nn(-c2cncc(F)c2)c1=O
• InChI: InChI=1S/C19H12F4N6O3/c20-11-3-13(8-25-7-11)29-18(32)14(17(31)27-12(5-24)9-30)4-15(28-29)10-1-2-16(26-6-10)19(21,22)23/h1-4,6-8,12,30H,9H2,(H,27,31)/t12-/m0/s1
• InChIKey: DGMCIKQBZCUOPT-LBPRGKRZSA-N
• XLogP: 1.46
• TPSA: 133.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.34
LogP ≤ 5	1.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyano-2-hydroxyethyl]-2-(5-fluoro-3-pyridinyl)-3-oxo-6-[6-(trifluoromethyl)-3-pyridinyl]pyridazine-4-carboxamide?

The IUPAC name of N-[(1S)-1-cyano-2-hydroxyethyl]-2-(5-fluoro-3-pyridinyl)-3-oxo-6-[6-(trifluoromethyl)-3-pyridinyl]pyridazine-4-carboxamide (CID 153406704) is N-[(1S)-1-cyano-2-hydroxyethyl]-2-(5-fluoro-3-pyridinyl)-3-oxo-6-[6-(trifluoromethyl)-3-pyridinyl]pyridazine-4-carboxamide.

What is the SMILES notation for N-[(1S)-1-cyano-2-hydroxyethyl]-2-(5-fluoro-3-pyridinyl)-3-oxo-6-[6-(trifluoromethyl)-3-pyridinyl]pyridazine-4-carboxamide?

The canonical SMILES for N-[(1S)-1-cyano-2-hydroxyethyl]-2-(5-fluoro-3-pyridinyl)-3-oxo-6-[6-(trifluoromethyl)-3-pyridinyl]pyridazine-4-carboxamide is N#C[C@@H](CO)NC(=O)c1cc(-c2ccc(C(F)(F)F)nc2)nn(-c2cncc(F)c2)c1=O.

What is the InChIKey of N-[(1S)-1-cyano-2-hydroxyethyl]-2-(5-fluoro-3-pyridinyl)-3-oxo-6-[6-(trifluoromethyl)-3-pyridinyl]pyridazine-4-carboxamide?

The InChIKey is DGMCIKQBZCUOPT-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H12F4N6O3/c20-11-3-13(8-25-7-11)29-18(32)14(17(31)27-12(5-24)9-30)4-15(28-29)10-1-2-16(26-6-10)19(21,22)23/h1-4,6-8,12,30H,9H2,(H,27,31)/t12-/m0/s1.

What are the key properties of N-[(1S)-1-cyano-2-hydroxyethyl]-2-(5-fluoro-3-pyridinyl)-3-oxo-6-[6-(trifluoromethyl)-3-pyridinyl]pyridazine-4-carboxamide?

N-[(1S)-1-cyano-2-hydroxyethyl]-2-(5-fluoro-3-pyridinyl)-3-oxo-6-[6-(trifluoromethyl)-3-pyridinyl]pyridazine-4-carboxamide has a molecular weight of 448.34 g/mol, XLogP of 1.46, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-cyano-2-hydroxyethyl]-2-(5-fluoro-3-pyridinyl)-3-oxo-6-[6-(trifluoromethyl)-3-pyridinyl]pyridazine-4-carboxamide is sourced from PubChem (CID 153406704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).