2-[2-cyano-4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrol-1-yl]-N-methylacetamide

C23H17F4N5O2 — CID 24958734

IUPAC2-[2-cyano-4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrol-1-yl]-N-methylacetamide
SMILESCNC(=O)Cn1cc(C(O)(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C(F)(F)F)cc1C#N
InChIInChI=1S/C23H17F4N5O2/c1-29-21(33)13-31-12-16(9-19(31)10-28)22(34,23(25,26)27)15-2-7-20-14(8-15)11-30-32(20)18-5-3-17(24)4-6-18/h2-9,11-12,34H,13H2,1H3,(H,29,33)
InChIKeyLURAXVHLYJZUBS-UHFFFAOYSA-N
MW471.41 g/mol
LogP3.38
Rot. Bonds5

About 2-[2-cyano-4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrol-1-yl]-N-methylacetamide

2-[2-cyano-4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrol-1-yl]-N-methylacetamide (PubChem CID 24958734) has the molecular formula C23H17F4N5O2 and a molecular weight of 471.41 g/mol. Its IUPAC name is 2-[2-cyano-4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrol-1-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[2-cyano-4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrol-1-yl]-N-methylacetamide
PubChem CID24958734
Molecular FormulaC23H17F4N5O2
Molecular Weight471.41 g/mol
Exact Mass471.13
IUPAC Name2-[2-cyano-4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrol-1-yl]-N-methylacetamide
SMILESCNC(=O)Cn1cc(C(O)(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C(F)(F)F)cc1C#N
InChIInChI=1S/C23H17F4N5O2/c1-29-21(33)13-31-12-16(9-19(31)10-28)22(34,23(25,26)27)15-2-7-20-14(8-15)11-30-32(20)18-5-3-17(24)4-6-18/h2-9,11-12,34H,13H2,1H3,(H,29,33)
InChIKeyLURAXVHLYJZUBS-UHFFFAOYSA-N
XLogP3.38
TPSA95.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.41
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-cyano-4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrol-1-yl]-N-methylacetamide?
The IUPAC name of 2-[2-cyano-4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrol-1-yl]-N-methylacetamide (CID 24958734) is 2-[2-cyano-4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrol-1-yl]-N-methylacetamide.
What is the SMILES notation for 2-[2-cyano-4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrol-1-yl]-N-methylacetamide?
The canonical SMILES for 2-[2-cyano-4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrol-1-yl]-N-methylacetamide is CNC(=O)Cn1cc(C(O)(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C(F)(F)F)cc1C#N.
What is the InChIKey of 2-[2-cyano-4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrol-1-yl]-N-methylacetamide?
The InChIKey is LURAXVHLYJZUBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F4N5O2/c1-29-21(33)13-31-12-16(9-19(31)10-28)22(34,23(25,26)27)15-2-7-20-14(8-15)11-30-32(20)18-5-3-17(24)4-6-18/h2-9,11-12,34H,13H2,1H3,(H,29,33).
What are the key properties of 2-[2-cyano-4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrol-1-yl]-N-methylacetamide?
2-[2-cyano-4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrol-1-yl]-N-methylacetamide has a molecular weight of 471.41 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-cyano-4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrol-1-yl]-N-methylacetamide is sourced from PubChem (CID 24958734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).