4-chloro-2-cyclohept-2-en-1-yl-5-[(2R)-2-methyl-4-[(1R)-1-[2-(2,2,2-trifluoroethyl)-3-pyridinyl]ethyl]piperazin-1-yl]pyridazin-3-one

C25H31ClF3N5O — CID 138483908

About 4-chloro-2-cyclohept-2-en-1-yl-5-[(2R)-2-methyl-4-[(1R)-1-[2-(2,2,2-trifluoroethyl)-3-pyridinyl]ethyl]piperazin-1-yl]pyridazin-3-one

4-chloro-2-cyclohept-2-en-1-yl-5-[(2R)-2-methyl-4-[(1R)-1-[2-(2,2,2-trifluoroethyl)-3-pyridinyl]ethyl]piperazin-1-yl]pyridazin-3-one (PubChem CID 138483908) has the molecular formula C25H31ClF3N5O and a molecular weight of 510.00 g/mol. Its IUPAC name is 4-chloro-2-cyclohept-2-en-1-yl-5-[(2R)-2-methyl-4-[(1R)-1-[2-(2,2,2-trifluoroethyl)-3-pyridinyl]ethyl]piperazin-1-yl]pyridazin-3-one.

Molecular Properties

• Compound Name: 4-chloro-2-cyclohept-2-en-1-yl-5-[(2R)-2-methyl-4-[(1R)-1-[2-(2,2,2-trifluoroethyl)-3-pyridinyl]ethyl]piperazin-1-yl]pyridazin-3-one
• PubChem CID: 138483908
• Molecular Formula: C25H31ClF3N5O
• Molecular Weight: 510.00 g/mol
• Exact Mass: 509.22
• IUPAC Name: 4-chloro-2-cyclohept-2-en-1-yl-5-[(2R)-2-methyl-4-[(1R)-1-[2-(2,2,2-trifluoroethyl)-3-pyridinyl]ethyl]piperazin-1-yl]pyridazin-3-one
• SMILES: C[C@H](c1cccnc1CC(F)(F)F)N1CCN(c2cnn(C3C=CCCCC3)c(=O)c2Cl)[C@H](C)C1
• InChI: InChI=1S/C25H31ClF3N5O/c1-17-16-32(18(2)20-10-7-11-30-21(20)14-25(27,28)29)12-13-33(17)22-15-31-34(24(35)23(22)26)19-8-5-3-4-6-9-19/h5,7-8,10-11,15,17-19H,3-4,6,9,12-14,16H2,1-2H3/t17-,18-,19?/m1/s1
• InChIKey: CPXVPOFCDTUBCO-PWCSWUJKSA-N
• XLogP: 5.34
• TPSA: 54.26 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.00
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-cyclohept-2-en-1-yl-5-[(2R)-2-methyl-4-[(1R)-1-[2-(2,2,2-trifluoroethyl)-3-pyridinyl]ethyl]piperazin-1-yl]pyridazin-3-one?

The IUPAC name of 4-chloro-2-cyclohept-2-en-1-yl-5-[(2R)-2-methyl-4-[(1R)-1-[2-(2,2,2-trifluoroethyl)-3-pyridinyl]ethyl]piperazin-1-yl]pyridazin-3-one (CID 138483908) is 4-chloro-2-cyclohept-2-en-1-yl-5-[(2R)-2-methyl-4-[(1R)-1-[2-(2,2,2-trifluoroethyl)-3-pyridinyl]ethyl]piperazin-1-yl]pyridazin-3-one.

What is the SMILES notation for 4-chloro-2-cyclohept-2-en-1-yl-5-[(2R)-2-methyl-4-[(1R)-1-[2-(2,2,2-trifluoroethyl)-3-pyridinyl]ethyl]piperazin-1-yl]pyridazin-3-one?

The canonical SMILES for 4-chloro-2-cyclohept-2-en-1-yl-5-[(2R)-2-methyl-4-[(1R)-1-[2-(2,2,2-trifluoroethyl)-3-pyridinyl]ethyl]piperazin-1-yl]pyridazin-3-one is C[C@H](c1cccnc1CC(F)(F)F)N1CCN(c2cnn(C3C=CCCCC3)c(=O)c2Cl)[C@H](C)C1.

What is the InChIKey of 4-chloro-2-cyclohept-2-en-1-yl-5-[(2R)-2-methyl-4-[(1R)-1-[2-(2,2,2-trifluoroethyl)-3-pyridinyl]ethyl]piperazin-1-yl]pyridazin-3-one?

The InChIKey is CPXVPOFCDTUBCO-PWCSWUJKSA-N. The full InChI is InChI=1S/C25H31ClF3N5O/c1-17-16-32(18(2)20-10-7-11-30-21(20)14-25(27,28)29)12-13-33(17)22-15-31-34(24(35)23(22)26)19-8-5-3-4-6-9-19/h5,7-8,10-11,15,17-19H,3-4,6,9,12-14,16H2,1-2H3/t17-,18-,19?/m1/s1.

What are the key properties of 4-chloro-2-cyclohept-2-en-1-yl-5-[(2R)-2-methyl-4-[(1R)-1-[2-(2,2,2-trifluoroethyl)-3-pyridinyl]ethyl]piperazin-1-yl]pyridazin-3-one?

4-chloro-2-cyclohept-2-en-1-yl-5-[(2R)-2-methyl-4-[(1R)-1-[2-(2,2,2-trifluoroethyl)-3-pyridinyl]ethyl]piperazin-1-yl]pyridazin-3-one has a molecular weight of 510.00 g/mol, XLogP of 5.34, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-2-cyclohept-2-en-1-yl-5-[(2R)-2-methyl-4-[(1R)-1-[2-(2,2,2-trifluoroethyl)-3-pyridinyl]ethyl]piperazin-1-yl]pyridazin-3-one is sourced from PubChem (CID 138483908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).