[6-(dimethylamino)pyridazin-4-yl] N-[1-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]carbamate

C24H23F4N7O3 — CID 89497198

About [6-(dimethylamino)pyridazin-4-yl] N-[1-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]carbamate

[6-(dimethylamino)pyridazin-4-yl] N-[1-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]carbamate (PubChem CID 89497198) has the molecular formula C24H23F4N7O3 and a molecular weight of 533.49 g/mol. Its IUPAC name is [6-(dimethylamino)pyridazin-4-yl] N-[1-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]carbamate.

Molecular Properties

• Compound Name: [6-(dimethylamino)pyridazin-4-yl] N-[1-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]carbamate
• PubChem CID: 89497198
• Molecular Formula: C24H23F4N7O3
• Molecular Weight: 533.49 g/mol
• Exact Mass: 533.18
• IUPAC Name: [6-(dimethylamino)pyridazin-4-yl] N-[1-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]carbamate
• SMILES: CN(C)c1cc(OC(=O)NC2(C(=O)NCc3ccc(Nc4ccc(F)cc4C(F)(F)F)cn3)CC2)cnn1
• InChI: InChI=1S/C24H23F4N7O3/c1-35(2)20-10-17(13-31-34-20)38-22(37)33-23(7-8-23)21(36)30-11-15-4-5-16(12-29-15)32-19-6-3-14(25)9-18(19)24(26,27)28/h3-6,9-10,12-13,32H,7-8,11H2,1-2H3,(H,30,36)(H,33,37)
• InChIKey: YVRPUSXBPLWWTR-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 121.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.49
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [6-(dimethylamino)pyridazin-4-yl] N-[1-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]carbamate?

The IUPAC name of [6-(dimethylamino)pyridazin-4-yl] N-[1-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]carbamate (CID 89497198) is [6-(dimethylamino)pyridazin-4-yl] N-[1-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]carbamate.

What is the SMILES notation for [6-(dimethylamino)pyridazin-4-yl] N-[1-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]carbamate?

The canonical SMILES for [6-(dimethylamino)pyridazin-4-yl] N-[1-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]carbamate is CN(C)c1cc(OC(=O)NC2(C(=O)NCc3ccc(Nc4ccc(F)cc4C(F)(F)F)cn3)CC2)cnn1.

What is the InChIKey of [6-(dimethylamino)pyridazin-4-yl] N-[1-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]carbamate?

The InChIKey is YVRPUSXBPLWWTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F4N7O3/c1-35(2)20-10-17(13-31-34-20)38-22(37)33-23(7-8-23)21(36)30-11-15-4-5-16(12-29-15)32-19-6-3-14(25)9-18(19)24(26,27)28/h3-6,9-10,12-13,32H,7-8,11H2,1-2H3,(H,30,36)(H,33,37).

What are the key properties of [6-(dimethylamino)pyridazin-4-yl] N-[1-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]carbamate?

[6-(dimethylamino)pyridazin-4-yl] N-[1-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]carbamate has a molecular weight of 533.49 g/mol, XLogP of 3.78, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [6-(dimethylamino)pyridazin-4-yl] N-[1-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]carbamate is sourced from PubChem (CID 89497198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).