6-[4-[3-[(2R)-2-(1-methylcyclohexa-2,4-dien-1-yl)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]ethoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile

C27H30F3N7O3 — CID 146324698

About 6-[4-[3-[(2R)-2-(1-methylcyclohexa-2,4-dien-1-yl)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]ethoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile

6-[4-[3-[(2R)-2-(1-methylcyclohexa-2,4-dien-1-yl)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]ethoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 146324698) has the molecular formula C27H30F3N7O3 and a molecular weight of 557.58 g/mol. Its IUPAC name is 6-[4-[3-[(2R)-2-(1-methylcyclohexa-2,4-dien-1-yl)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]ethoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[4-[3-[(2R)-2-(1-methylcyclohexa-2,4-dien-1-yl)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]ethoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
• PubChem CID: 146324698
• Molecular Formula: C27H30F3N7O3
• Molecular Weight: 557.58 g/mol
• Exact Mass: 557.24
• IUPAC Name: 6-[4-[3-[(2R)-2-(1-methylcyclohexa-2,4-dien-1-yl)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]ethoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
• SMILES: CC1([C@H](COCCC(=O)N2CCN(c3ccc(C#N)cn3)CC2)Nc2cn[nH]c(=O)c2C(F)(F)F)C=CC=CC1
• InChI: InChI=1S/C27H30F3N7O3/c1-26(8-3-2-4-9-26)21(34-20-17-33-35-25(39)24(20)27(28,29)30)18-40-14-7-23(38)37-12-10-36(11-13-37)22-6-5-19(15-31)16-32-22/h2-6,8,16-17,21H,7,9-14,18H2,1H3,(H2,34,35,39)/t21-,26?/m0/s1
• InChIKey: NOYARTLOFFVRSG-GVNKFJBHSA-N
• XLogP: 3.11
• TPSA: 127.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.58
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-[(2R)-2-(1-methylcyclohexa-2,4-dien-1-yl)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]ethoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile?

The IUPAC name of 6-[4-[3-[(2R)-2-(1-methylcyclohexa-2,4-dien-1-yl)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]ethoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 146324698) is 6-[4-[3-[(2R)-2-(1-methylcyclohexa-2,4-dien-1-yl)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]ethoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile.

What is the SMILES notation for 6-[4-[3-[(2R)-2-(1-methylcyclohexa-2,4-dien-1-yl)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]ethoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile?

The canonical SMILES for 6-[4-[3-[(2R)-2-(1-methylcyclohexa-2,4-dien-1-yl)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]ethoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile is CC1([C@H](COCCC(=O)N2CCN(c3ccc(C#N)cn3)CC2)Nc2cn[nH]c(=O)c2C(F)(F)F)C=CC=CC1.

What is the InChIKey of 6-[4-[3-[(2R)-2-(1-methylcyclohexa-2,4-dien-1-yl)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]ethoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile?

The InChIKey is NOYARTLOFFVRSG-GVNKFJBHSA-N. The full InChI is InChI=1S/C27H30F3N7O3/c1-26(8-3-2-4-9-26)21(34-20-17-33-35-25(39)24(20)27(28,29)30)18-40-14-7-23(38)37-12-10-36(11-13-37)22-6-5-19(15-31)16-32-22/h2-6,8,16-17,21H,7,9-14,18H2,1H3,(H2,34,35,39)/t21-,26?/m0/s1.

What are the key properties of 6-[4-[3-[(2R)-2-(1-methylcyclohexa-2,4-dien-1-yl)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]ethoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile?

6-[4-[3-[(2R)-2-(1-methylcyclohexa-2,4-dien-1-yl)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]ethoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 557.58 g/mol, XLogP of 3.11, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[3-[(2R)-2-(1-methylcyclohexa-2,4-dien-1-yl)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]ethoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 146324698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).