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

C23H26F4N4O — CID 45159664

IUPAC[5-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone
SMILESC=CCn1nc(C(=O)N2CCCC2)c2c1CCC(NCc1cc(F)cc(C(F)(F)F)c1)C2
InChIInChI=1S/C23H26F4N4O/c1-2-7-31-20-6-5-18(13-19(20)21(29-31)22(32)30-8-3-4-9-30)28-14-15-10-16(23(25,26)27)12-17(24)11-15/h2,10-12,18,28H,1,3-9,13-14H2
InChIKeyUTZLRJJYGQGDNL-UHFFFAOYSA-N
MW450.48 g/mol
LogP4.11
Rot. Bonds6

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

[5-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone (PubChem CID 45159664) has the molecular formula C23H26F4N4O and a molecular weight of 450.48 g/mol. Its IUPAC name is [5-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[5-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone
PubChem CID45159664
Molecular FormulaC23H26F4N4O
Molecular Weight450.48 g/mol
Exact Mass450.20
IUPAC Name[5-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone
SMILESC=CCn1nc(C(=O)N2CCCC2)c2c1CCC(NCc1cc(F)cc(C(F)(F)F)c1)C2
InChIInChI=1S/C23H26F4N4O/c1-2-7-31-20-6-5-18(13-19(20)21(29-31)22(32)30-8-3-4-9-30)28-14-15-10-16(23(25,26)27)12-17(24)11-15/h2,10-12,18,28H,1,3-9,13-14H2
InChIKeyUTZLRJJYGQGDNL-UHFFFAOYSA-N
XLogP4.11
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.48
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [5-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [5-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [5-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone (CID 45159664) is [5-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [5-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [5-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone is C=CCn1nc(C(=O)N2CCCC2)c2c1CCC(NCc1cc(F)cc(C(F)(F)F)c1)C2.
What is the InChIKey of [5-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is UTZLRJJYGQGDNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F4N4O/c1-2-7-31-20-6-5-18(13-19(20)21(29-31)22(32)30-8-3-4-9-30)28-14-15-10-16(23(25,26)27)12-17(24)11-15/h2,10-12,18,28H,1,3-9,13-14H2.
What are the key properties of [5-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone?
[5-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 450.48 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 45159664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).