N-(2-amino-2-oxoethyl)-1-prop-2-enyl-4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrole-2-carboxamide

C25H21F4N5O3 — CID 59437309

About N-(2-amino-2-oxoethyl)-1-prop-2-enyl-4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrole-2-carboxamide

N-(2-amino-2-oxoethyl)-1-prop-2-enyl-4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrole-2-carboxamide (PubChem CID 59437309) has the molecular formula C25H21F4N5O3 and a molecular weight of 515.47 g/mol. Its IUPAC name is N-(2-amino-2-oxoethyl)-1-prop-2-enyl-4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: N-(2-amino-2-oxoethyl)-1-prop-2-enyl-4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrole-2-carboxamide
• PubChem CID: 59437309
• Molecular Formula: C25H21F4N5O3
• Molecular Weight: 515.47 g/mol
• Exact Mass: 515.16
• IUPAC Name: N-(2-amino-2-oxoethyl)-1-prop-2-enyl-4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrole-2-carboxamide
• SMILES: C=CCn1cc(C(O)(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C(F)(F)F)cc1C(=O)NCC(N)=O
• InChI: InChI=1S/C25H21F4N5O3/c1-2-9-33-14-17(11-21(33)23(36)31-13-22(30)35)24(37,25(27,28)29)16-3-8-20-15(10-16)12-32-34(20)19-6-4-18(26)5-7-19/h2-8,10-12,14,37H,1,9,13H2,(H2,30,35)(H,31,36)
• InChIKey: BJZDOQYLRYWKNQ-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 115.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.47
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	3
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 N-(2-amino-2-oxoethyl)-1-prop-2-enyl-4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrole-2-carboxamide?

The IUPAC name of N-(2-amino-2-oxoethyl)-1-prop-2-enyl-4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrole-2-carboxamide (CID 59437309) is N-(2-amino-2-oxoethyl)-1-prop-2-enyl-4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrole-2-carboxamide.

What is the SMILES notation for N-(2-amino-2-oxoethyl)-1-prop-2-enyl-4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrole-2-carboxamide?

The canonical SMILES for N-(2-amino-2-oxoethyl)-1-prop-2-enyl-4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrole-2-carboxamide is C=CCn1cc(C(O)(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C(F)(F)F)cc1C(=O)NCC(N)=O.

What is the InChIKey of N-(2-amino-2-oxoethyl)-1-prop-2-enyl-4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrole-2-carboxamide?

The InChIKey is BJZDOQYLRYWKNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F4N5O3/c1-2-9-33-14-17(11-21(33)23(36)31-13-22(30)35)24(37,25(27,28)29)16-3-8-20-15(10-16)12-32-34(20)19-6-4-18(26)5-7-19/h2-8,10-12,14,37H,1,9,13H2,(H2,30,35)(H,31,36).

What are the key properties of N-(2-amino-2-oxoethyl)-1-prop-2-enyl-4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrole-2-carboxamide?

N-(2-amino-2-oxoethyl)-1-prop-2-enyl-4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrole-2-carboxamide has a molecular weight of 515.47 g/mol, XLogP of 3.17, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-amino-2-oxoethyl)-1-prop-2-enyl-4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrole-2-carboxamide is sourced from PubChem (CID 59437309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).