2-[2-[2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one

C21H26F3N5O — CID 126938039

About 2-[2-[2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one

2-[2-[2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one (PubChem CID 126938039) has the molecular formula C21H26F3N5O and a molecular weight of 421.47 g/mol. Its IUPAC name is 2-[2-[2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one.

Molecular Properties

• Compound Name: 2-[2-[2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
• PubChem CID: 126938039
• Molecular Formula: C21H26F3N5O
• Molecular Weight: 421.47 g/mol
• Exact Mass: 421.21
• IUPAC Name: 2-[2-[2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
• SMILES: O=c1cc2c(nn1CCN1CCCCC1CNc1ccc(C(F)(F)F)cn1)CCC2
• InChI: InChI=1S/C21H26F3N5O/c22-21(23,24)16-7-8-19(25-13-16)26-14-17-5-1-2-9-28(17)10-11-29-20(30)12-15-4-3-6-18(15)27-29/h7-8,12-13,17H,1-6,9-11,14H2,(H,25,26)
• InChIKey: HYMIMVNMPVFJHX-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 63.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.47
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one?

The IUPAC name of 2-[2-[2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one (CID 126938039) is 2-[2-[2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one.

What is the SMILES notation for 2-[2-[2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one?

The canonical SMILES for 2-[2-[2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one is O=c1cc2c(nn1CCN1CCCCC1CNc1ccc(C(F)(F)F)cn1)CCC2.

What is the InChIKey of 2-[2-[2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one?

The InChIKey is HYMIMVNMPVFJHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N5O/c22-21(23,24)16-7-8-19(25-13-16)26-14-17-5-1-2-9-28(17)10-11-29-20(30)12-15-4-3-6-18(15)27-29/h7-8,12-13,17H,1-6,9-11,14H2,(H,25,26).

What are the key properties of 2-[2-[2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one?

2-[2-[2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one has a molecular weight of 421.47 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one is sourced from PubChem (CID 126938039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).