6-[4-[3-[[(7S)-3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile

C21H22F3N7O2 — CID 171493312

About 6-[4-[3-[[(7S)-3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile

6-[4-[3-[[(7S)-3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 171493312) has the molecular formula C21H22F3N7O2 and a molecular weight of 461.45 g/mol. Its IUPAC name is 6-[4-[3-[[(7S)-3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[4-[3-[[(7S)-3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
• PubChem CID: 171493312
• Molecular Formula: C21H22F3N7O2
• Molecular Weight: 461.45 g/mol
• Exact Mass: 461.18
• IUPAC Name: 6-[4-[3-[[(7S)-3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
• SMILES: N#Cc1ccc(N2CCN(C(=O)CCN[C@H]3CCc4c3n[nH]c(=O)c4C(F)(F)F)CC2)nc1
• InChI: InChI=1S/C21H22F3N7O2/c22-21(23,24)18-14-2-3-15(19(14)28-29-20(18)33)26-6-5-17(32)31-9-7-30(8-10-31)16-4-1-13(11-25)12-27-16/h1,4,12,15,26H,2-3,5-10H2,(H,29,33)/t15-/m0/s1
• InChIKey: QEDNSXFABMXQQO-HNNXBMFYSA-N
• XLogP: 1.37
• TPSA: 118.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.45
LogP ≤ 5	1.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-[[(7S)-3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile?

The IUPAC name of 6-[4-[3-[[(7S)-3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 171493312) is 6-[4-[3-[[(7S)-3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile.

What is the SMILES notation for 6-[4-[3-[[(7S)-3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile?

The canonical SMILES for 6-[4-[3-[[(7S)-3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile is N#Cc1ccc(N2CCN(C(=O)CCN[C@H]3CCc4c3n[nH]c(=O)c4C(F)(F)F)CC2)nc1.

What is the InChIKey of 6-[4-[3-[[(7S)-3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile?

The InChIKey is QEDNSXFABMXQQO-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H22F3N7O2/c22-21(23,24)18-14-2-3-15(19(14)28-29-20(18)33)26-6-5-17(32)31-9-7-30(8-10-31)16-4-1-13(11-25)12-27-16/h1,4,12,15,26H,2-3,5-10H2,(H,29,33)/t15-/m0/s1.

What are the key properties of 6-[4-[3-[[(7S)-3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile?

6-[4-[3-[[(7S)-3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 461.45 g/mol, XLogP of 1.37, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[3-[[(7S)-3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 171493312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).