[(5S)-5-[(2,6-difluoro-3-methylphenyl)methylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone

C23H28F2N4O2 — CID 26140783

About [(5S)-5-[(2,6-difluoro-3-methylphenyl)methylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone

[(5S)-5-[(2,6-difluoro-3-methylphenyl)methylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone (PubChem CID 26140783) has the molecular formula C23H28F2N4O2 and a molecular weight of 430.50 g/mol. Its IUPAC name is [(5S)-5-[(2,6-difluoro-3-methylphenyl)methylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone.

Molecular Properties

• Compound Name: [(5S)-5-[(2,6-difluoro-3-methylphenyl)methylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone
• PubChem CID: 26140783
• Molecular Formula: C23H28F2N4O2
• Molecular Weight: 430.50 g/mol
• Exact Mass: 430.22
• IUPAC Name: [(5S)-5-[(2,6-difluoro-3-methylphenyl)methylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone
• SMILES: C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@H](NCc1c(F)ccc(C)c1F)C2
• InChI: InChI=1S/C23H28F2N4O2/c1-3-8-29-20-7-5-16(26-14-18-19(24)6-4-15(2)21(18)25)13-17(20)22(27-29)23(30)28-9-11-31-12-10-28/h3-4,6,16,26H,1,5,7-14H2,2H3/t16-/m0/s1
• InChIKey: KABOOKHZIYCFJF-INIZCTEOSA-N
• XLogP: 2.78
• TPSA: 59.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.50
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(5S)-5-[(2,6-difluoro-3-methylphenyl)methylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone?

The IUPAC name of [(5S)-5-[(2,6-difluoro-3-methylphenyl)methylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone (CID 26140783) is [(5S)-5-[(2,6-difluoro-3-methylphenyl)methylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone.

What is the SMILES notation for [(5S)-5-[(2,6-difluoro-3-methylphenyl)methylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone?

The canonical SMILES for [(5S)-5-[(2,6-difluoro-3-methylphenyl)methylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone is C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@H](NCc1c(F)ccc(C)c1F)C2.

What is the InChIKey of [(5S)-5-[(2,6-difluoro-3-methylphenyl)methylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone?

The InChIKey is KABOOKHZIYCFJF-INIZCTEOSA-N. The full InChI is InChI=1S/C23H28F2N4O2/c1-3-8-29-20-7-5-16(26-14-18-19(24)6-4-15(2)21(18)25)13-17(20)22(27-29)23(30)28-9-11-31-12-10-28/h3-4,6,16,26H,1,5,7-14H2,2H3/t16-/m0/s1.

What are the key properties of [(5S)-5-[(2,6-difluoro-3-methylphenyl)methylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone?

[(5S)-5-[(2,6-difluoro-3-methylphenyl)methylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone has a molecular weight of 430.50 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(5S)-5-[(2,6-difluoro-3-methylphenyl)methylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 26140783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).