5-[5-[(3S,5S,6S)-3-[(2S)-2,4-dimethylpiperazin-1-yl]-6-bicyclo[3.1.0]hex-1-enyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine

C24H31F3N6 — CID 144866262

About 5-[5-[(3S,5S,6S)-3-[(2S)-2,4-dimethylpiperazin-1-yl]-6-bicyclo[3.1.0]hex-1-enyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine

5-[5-[(3S,5S,6S)-3-[(2S)-2,4-dimethylpiperazin-1-yl]-6-bicyclo[3.1.0]hex-1-enyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine (PubChem CID 144866262) has the molecular formula C24H31F3N6 and a molecular weight of 460.55 g/mol. Its IUPAC name is 5-[5-[(3S,5S,6S)-3-[(2S)-2,4-dimethylpiperazin-1-yl]-6-bicyclo[3.1.0]hex-1-enyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

• Compound Name: 5-[5-[(3S,5S,6S)-3-[(2S)-2,4-dimethylpiperazin-1-yl]-6-bicyclo[3.1.0]hex-1-enyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine
• PubChem CID: 144866262
• Molecular Formula: C24H31F3N6
• Molecular Weight: 460.55 g/mol
• Exact Mass: 460.26
• IUPAC Name: 5-[5-[(3S,5S,6S)-3-[(2S)-2,4-dimethylpiperazin-1-yl]-6-bicyclo[3.1.0]hex-1-enyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine
• SMILES: CC(C)n1nc(-c2cnc(N)c(C(F)(F)F)c2)cc1[C@@H]1C2=C[C@@H](N3CCN(C)C[C@@H]3C)C[C@H]21
• InChI: InChI=1S/C24H31F3N6/c1-13(2)33-21(10-20(30-33)15-7-19(24(25,26)27)23(28)29-11-15)22-17-8-16(9-18(17)22)32-6-5-31(4)12-14(32)3/h7-8,10-11,13-14,16,18,22H,5-6,9,12H2,1-4H3,(H2,28,29)/t14-,16+,18+,22+/m0/s1
• InChIKey: HFYIKGAOAYQFSW-IDWSUWKASA-N
• XLogP: 4.18
• TPSA: 63.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.55
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	1
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 5-[5-[(3S,5S,6S)-3-[(2S)-2,4-dimethylpiperazin-1-yl]-6-bicyclo[3.1.0]hex-1-enyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine?

The IUPAC name of 5-[5-[(3S,5S,6S)-3-[(2S)-2,4-dimethylpiperazin-1-yl]-6-bicyclo[3.1.0]hex-1-enyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine (CID 144866262) is 5-[5-[(3S,5S,6S)-3-[(2S)-2,4-dimethylpiperazin-1-yl]-6-bicyclo[3.1.0]hex-1-enyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine.

What is the SMILES notation for 5-[5-[(3S,5S,6S)-3-[(2S)-2,4-dimethylpiperazin-1-yl]-6-bicyclo[3.1.0]hex-1-enyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine?

The canonical SMILES for 5-[5-[(3S,5S,6S)-3-[(2S)-2,4-dimethylpiperazin-1-yl]-6-bicyclo[3.1.0]hex-1-enyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine is CC(C)n1nc(-c2cnc(N)c(C(F)(F)F)c2)cc1[C@@H]1C2=C[C@@H](N3CCN(C)C[C@@H]3C)C[C@H]21.

What is the InChIKey of 5-[5-[(3S,5S,6S)-3-[(2S)-2,4-dimethylpiperazin-1-yl]-6-bicyclo[3.1.0]hex-1-enyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine?

The InChIKey is HFYIKGAOAYQFSW-IDWSUWKASA-N. The full InChI is InChI=1S/C24H31F3N6/c1-13(2)33-21(10-20(30-33)15-7-19(24(25,26)27)23(28)29-11-15)22-17-8-16(9-18(17)22)32-6-5-31(4)12-14(32)3/h7-8,10-11,13-14,16,18,22H,5-6,9,12H2,1-4H3,(H2,28,29)/t14-,16+,18+,22+/m0/s1.

What are the key properties of 5-[5-[(3S,5S,6S)-3-[(2S)-2,4-dimethylpiperazin-1-yl]-6-bicyclo[3.1.0]hex-1-enyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine?

5-[5-[(3S,5S,6S)-3-[(2S)-2,4-dimethylpiperazin-1-yl]-6-bicyclo[3.1.0]hex-1-enyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine has a molecular weight of 460.55 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[(3S,5S,6S)-3-[(2S)-2,4-dimethylpiperazin-1-yl]-6-bicyclo[3.1.0]hex-1-enyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 144866262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).