3-[(3S)-3-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxy-6-(1-methylpyrazol-4-yl)pyridazine-4-carboxamide

C23H22F4N6O4 — CID 162595812

About 3-[(3S)-3-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxy-6-(1-methylpyrazol-4-yl)pyridazine-4-carboxamide

3-[(3S)-3-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxy-6-(1-methylpyrazol-4-yl)pyridazine-4-carboxamide (PubChem CID 162595812) has the molecular formula C23H22F4N6O4 and a molecular weight of 522.46 g/mol. Its IUPAC name is 3-[(3S)-3-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxy-6-(1-methylpyrazol-4-yl)pyridazine-4-carboxamide.

Molecular Properties

• Compound Name: 3-[(3S)-3-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxy-6-(1-methylpyrazol-4-yl)pyridazine-4-carboxamide
• PubChem CID: 162595812
• Molecular Formula: C23H22F4N6O4
• Molecular Weight: 522.46 g/mol
• Exact Mass: 522.16
• IUPAC Name: 3-[(3S)-3-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxy-6-(1-methylpyrazol-4-yl)pyridazine-4-carboxamide
• SMILES: Cn1cc(-c2cc(C(N)=O)c(OC3CCN(C(=O)Cc4ccc(OC(F)(F)F)cc4)C[C@@H]3F)nn2)cn1
• InChI: InChI=1S/C23H22F4N6O4/c1-32-11-14(10-29-32)18-9-16(21(28)35)22(31-30-18)36-19-6-7-33(12-17(19)24)20(34)8-13-2-4-15(5-3-13)37-23(25,26)27/h2-5,9-11,17,19H,6-8,12H2,1H3,(H2,28,35)/t17-,19?/m0/s1
• InChIKey: QANIFOAQESGMMP-KKFHFHRHSA-N
• XLogP: 2.44
• TPSA: 125.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.46
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-3-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxy-6-(1-methylpyrazol-4-yl)pyridazine-4-carboxamide?

The IUPAC name of 3-[(3S)-3-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxy-6-(1-methylpyrazol-4-yl)pyridazine-4-carboxamide (CID 162595812) is 3-[(3S)-3-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxy-6-(1-methylpyrazol-4-yl)pyridazine-4-carboxamide.

What is the SMILES notation for 3-[(3S)-3-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxy-6-(1-methylpyrazol-4-yl)pyridazine-4-carboxamide?

The canonical SMILES for 3-[(3S)-3-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxy-6-(1-methylpyrazol-4-yl)pyridazine-4-carboxamide is Cn1cc(-c2cc(C(N)=O)c(OC3CCN(C(=O)Cc4ccc(OC(F)(F)F)cc4)C[C@@H]3F)nn2)cn1.

What is the InChIKey of 3-[(3S)-3-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxy-6-(1-methylpyrazol-4-yl)pyridazine-4-carboxamide?

The InChIKey is QANIFOAQESGMMP-KKFHFHRHSA-N. The full InChI is InChI=1S/C23H22F4N6O4/c1-32-11-14(10-29-32)18-9-16(21(28)35)22(31-30-18)36-19-6-7-33(12-17(19)24)20(34)8-13-2-4-15(5-3-13)37-23(25,26)27/h2-5,9-11,17,19H,6-8,12H2,1H3,(H2,28,35)/t17-,19?/m0/s1.

What are the key properties of 3-[(3S)-3-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxy-6-(1-methylpyrazol-4-yl)pyridazine-4-carboxamide?

3-[(3S)-3-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxy-6-(1-methylpyrazol-4-yl)pyridazine-4-carboxamide has a molecular weight of 522.46 g/mol, XLogP of 2.44, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S)-3-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxy-6-(1-methylpyrazol-4-yl)pyridazine-4-carboxamide is sourced from PubChem (CID 162595812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).