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

C23H18F4N4O2 — CID 24958732

IUPAC1-prop-2-enyl-4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrole-2-carboxamide
SMILESC=CCn1cc(C(O)(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C(F)(F)F)cc1C(N)=O
InChIInChI=1S/C23H18F4N4O2/c1-2-9-30-13-16(11-20(30)21(28)32)22(33,23(25,26)27)15-3-8-19-14(10-15)12-29-31(19)18-6-4-17(24)5-7-18/h2-8,10-13,33H,1,9H2,(H2,28,32)
InChIKeyWBIBYZORRNIRDP-UHFFFAOYSA-N
MW458.42 g/mol
LogP4.05
Rot. Bonds6

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

1-prop-2-enyl-4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrole-2-carboxamide (PubChem CID 24958732) has the molecular formula C23H18F4N4O2 and a molecular weight of 458.42 g/mol. Its IUPAC name is 1-prop-2-enyl-4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrole-2-carboxamide.

Molecular Properties

Compound Name1-prop-2-enyl-4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrole-2-carboxamide
PubChem CID24958732
Molecular FormulaC23H18F4N4O2
Molecular Weight458.42 g/mol
Exact Mass458.14
IUPAC Name1-prop-2-enyl-4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrole-2-carboxamide
SMILESC=CCn1cc(C(O)(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C(F)(F)F)cc1C(N)=O
InChIInChI=1S/C23H18F4N4O2/c1-2-9-30-13-16(11-20(30)21(28)32)22(33,23(25,26)27)15-3-8-19-14(10-15)12-29-31(19)18-6-4-17(24)5-7-18/h2-8,10-13,33H,1,9H2,(H2,28,32)
InChIKeyWBIBYZORRNIRDP-UHFFFAOYSA-N
XLogP4.05
TPSA86.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.42
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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 1-prop-2-enyl-4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrole-2-carboxamide (CID 24958732) is 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 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 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(N)=O.
What is the InChIKey of 1-prop-2-enyl-4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrole-2-carboxamide?
The InChIKey is WBIBYZORRNIRDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F4N4O2/c1-2-9-30-13-16(11-20(30)21(28)32)22(33,23(25,26)27)15-3-8-19-14(10-15)12-29-31(19)18-6-4-17(24)5-7-18/h2-8,10-13,33H,1,9H2,(H2,28,32).
What are the key properties of 1-prop-2-enyl-4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrole-2-carboxamide?
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 458.42 g/mol, XLogP of 4.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 24958732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).