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

C20H21F6N7O2 — CID 171493454

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

N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-2-[[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]amino]acetamide (PubChem CID 171493454) has the molecular formula C20H21F6N7O2 and a molecular weight of 505.42 g/mol. Its IUPAC name is N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-2-[[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]amino]acetamide.

Molecular Properties

• Compound Name: N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-2-[[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]amino]acetamide
• PubChem CID: 171493454
• Molecular Formula: C20H21F6N7O2
• Molecular Weight: 505.42 g/mol
• Exact Mass: 505.17
• IUPAC Name: N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-2-[[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]amino]acetamide
• SMILES: O=C(CNC1CCN(c2ncc(C(F)(F)F)cn2)CC1)NC1CCc2c1n[nH]c(=O)c2C(F)(F)F
• InChI: InChI=1S/C20H21F6N7O2/c21-19(22,23)10-7-28-18(29-8-10)33-5-3-11(4-6-33)27-9-14(34)30-13-2-1-12-15(20(24,25)26)17(35)32-31-16(12)13/h7-8,11,13,27H,1-6,9H2,(H,30,34)(H,32,35)
• InChIKey: ZKJKYCRHZRHNRN-UHFFFAOYSA-N
• XLogP: 1.96
• TPSA: 115.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.42
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-2-[[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]amino]acetamide (CID 171493454) is N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-2-[[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]amino]acetamide.

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

The canonical SMILES for N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-2-[[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]amino]acetamide is O=C(CNC1CCN(c2ncc(C(F)(F)F)cn2)CC1)NC1CCc2c1n[nH]c(=O)c2C(F)(F)F.

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

The InChIKey is ZKJKYCRHZRHNRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F6N7O2/c21-19(22,23)10-7-28-18(29-8-10)33-5-3-11(4-6-33)27-9-14(34)30-13-2-1-12-15(20(24,25)26)17(35)32-31-16(12)13/h7-8,11,13,27H,1-6,9H2,(H,30,34)(H,32,35).

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

N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-2-[[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]amino]acetamide has a molecular weight of 505.42 g/mol, XLogP of 1.96, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-2-[[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]amino]acetamide is sourced from PubChem (CID 171493454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).