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

C₂₄H₃₀F₃N₅O — CID 154971519

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

5-[5-[(5S,6S)-3-(4-methoxypiperidin-1-yl)-6-bicyclo[3.1.0]hex-1-enyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine (PubChem CID 154971519) has the molecular formula C₂₄H₃₀F₃N₅O and a molecular weight of 461.53 g/mol. Its IUPAC name is 5-[5-[(5S,6S)-3-(4-methoxypiperidin-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-[(5S,6S)-3-(4-methoxypiperidin-1-yl)-6-bicyclo[3.1.0]hex-1-enyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine
• PubChem CID: 154971519
• Molecular Formula: C₂₄H₃₀F₃N₅O
• Molecular Weight: 461.53 g/mol
• Exact Mass: 461.24
• IUPAC Name: 5-[5-[(5S,6S)-3-(4-methoxypiperidin-1-yl)-6-bicyclo[3.1.0]hex-1-enyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine
• SMILES: COC1CCN(C2C=C3[C@@H](C2)[C@@H]3c2cc(-c3cnc(N)c(C(F)(F)F)c3)nn2C(C)C)CC1
• InChI: InChI=1S/C24H30F3N5O/c1-13(2)32-21(11-20(30-32)14-8-19(24(25,26)27)23(28)29-12-14)22-17-9-15(10-18(17)22)31-6-4-16(33-3)5-7-31/h8-9,11-13,15-16,18,22H,4-7,10H2,1-3H3,(H2,28,29)/t15?,18-,22-/m1/s1
• InChIKey: SLDHIYSCWOBVDW-HOQNBJKYSA-N
• XLogP: 4.65
• TPSA: 69.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.53
LogP ≤ 5	4.65
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-[(5S,6S)-3-(4-methoxypiperidin-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-[(5S,6S)-3-(4-methoxypiperidin-1-yl)-6-bicyclo[3.1.0]hex-1-enyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine (CID 154971519) is 5-[5-[(5S,6S)-3-(4-methoxypiperidin-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-[(5S,6S)-3-(4-methoxypiperidin-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-[(5S,6S)-3-(4-methoxypiperidin-1-yl)-6-bicyclo[3.1.0]hex-1-enyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine is COC1CCN(C2C=C3[C@@H](C2)[C@@H]3c2cc(-c3cnc(N)c(C(F)(F)F)c3)nn2C(C)C)CC1.

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

The InChIKey is SLDHIYSCWOBVDW-HOQNBJKYSA-N. The full InChI is InChI=1S/C24H30F3N5O/c1-13(2)32-21(11-20(30-32)14-8-19(24(25,26)27)23(28)29-12-14)22-17-9-15(10-18(17)22)31-6-4-16(33-3)5-7-31/h8-9,11-13,15-16,18,22H,4-7,10H2,1-3H3,(H2,28,29)/t15?,18-,22-/m1/s1.

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

5-[5-[(5S,6S)-3-(4-methoxypiperidin-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 461.53 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[(5S,6S)-3-(4-methoxypiperidin-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 154971519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154971519 — identifiers, structure, computed properties (public domain)

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