3-oxo-N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propanamide

C20H19F6N7O3 — CID 171493275

About 3-oxo-N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propanamide

3-oxo-N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propanamide (PubChem CID 171493275) has the molecular formula C20H19F6N7O3 and a molecular weight of 519.41 g/mol. Its IUPAC name is 3-oxo-N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propanamide.

Molecular Properties

• Compound Name: 3-oxo-N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propanamide
• PubChem CID: 171493275
• Molecular Formula: C20H19F6N7O3
• Molecular Weight: 519.41 g/mol
• Exact Mass: 519.15
• IUPAC Name: 3-oxo-N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propanamide
• SMILES: O=C(CC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1)NC1CCc2c1n[nH]c(=O)c2C(F)(F)F
• InChI: InChI=1S/C20H19F6N7O3/c21-19(22,23)10-8-27-18(28-9-10)33-5-3-32(4-6-33)14(35)7-13(34)29-12-2-1-11-15(20(24,25)26)17(36)31-30-16(11)12/h8-9,12H,1-7H2,(H,29,34)(H,31,36)
• InChIKey: RQTONFUGDCXXLM-UHFFFAOYSA-N
• XLogP: 1.44
• TPSA: 124.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.41
LogP ≤ 5	1.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-oxo-N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propanamide?

The IUPAC name of 3-oxo-N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propanamide (CID 171493275) is 3-oxo-N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propanamide.

What is the SMILES notation for 3-oxo-N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propanamide?

The canonical SMILES for 3-oxo-N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propanamide is O=C(CC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1)NC1CCc2c1n[nH]c(=O)c2C(F)(F)F.

What is the InChIKey of 3-oxo-N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propanamide?

The InChIKey is RQTONFUGDCXXLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F6N7O3/c21-19(22,23)10-8-27-18(28-9-10)33-5-3-32(4-6-33)14(35)7-13(34)29-12-2-1-11-15(20(24,25)26)17(36)31-30-16(11)12/h8-9,12H,1-7H2,(H,29,34)(H,31,36).

What are the key properties of 3-oxo-N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propanamide?

3-oxo-N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propanamide has a molecular weight of 519.41 g/mol, XLogP of 1.44, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-oxo-N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propanamide is sourced from PubChem (CID 171493275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).