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

C22H27FN4O — CID 26134232

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

[(5S)-5-[(3-fluorophenyl)methylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone (PubChem CID 26134232) has the molecular formula C22H27FN4O and a molecular weight of 382.48 g/mol. Its IUPAC name is [(5S)-5-[(3-fluorophenyl)methylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

• Compound Name: [(5S)-5-[(3-fluorophenyl)methylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone
• PubChem CID: 26134232
• Molecular Formula: C22H27FN4O
• Molecular Weight: 382.48 g/mol
• Exact Mass: 382.22
• IUPAC Name: [(5S)-5-[(3-fluorophenyl)methylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone
• SMILES: C=CCn1nc(C(=O)N2CCCC2)c2c1CC[C@H](NCc1cccc(F)c1)C2
• InChI: InChI=1S/C22H27FN4O/c1-2-10-27-20-9-8-18(24-15-16-6-5-7-17(23)13-16)14-19(20)21(25-27)22(28)26-11-3-4-12-26/h2,5-7,13,18,24H,1,3-4,8-12,14-15H2/t18-/m0/s1
• InChIKey: XGKNDYGXJMPLRG-SFHVURJKSA-N
• XLogP: 3.09
• TPSA: 50.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.48
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(5S)-5-[(3-fluorophenyl)methylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone (CID 26134232) is [(5S)-5-[(3-fluorophenyl)methylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone.

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

The canonical SMILES for [(5S)-5-[(3-fluorophenyl)methylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone is C=CCn1nc(C(=O)N2CCCC2)c2c1CC[C@H](NCc1cccc(F)c1)C2.

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

The InChIKey is XGKNDYGXJMPLRG-SFHVURJKSA-N. The full InChI is InChI=1S/C22H27FN4O/c1-2-10-27-20-9-8-18(24-15-16-6-5-7-17(23)13-16)14-19(20)21(25-27)22(28)26-11-3-4-12-26/h2,5-7,13,18,24H,1,3-4,8-12,14-15H2/t18-/m0/s1.

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

[(5S)-5-[(3-fluorophenyl)methylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 382.48 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(5S)-5-[(3-fluorophenyl)methylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 26134232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).