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

C22H15F4N5O2 — CID 24958733

IUPAC2-[2-cyano-4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrol-1-yl]acetamide
SMILESN#Cc1cc(C(O)(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C(F)(F)F)cn1CC(N)=O
InChIInChI=1S/C22H15F4N5O2/c23-16-2-4-17(5-3-16)31-19-6-1-14(7-13(19)10-29-31)21(33,22(24,25)26)15-8-18(9-27)30(11-15)12-20(28)32/h1-8,10-11,33H,12H2,(H2,28,32)
InChIKeyUUSXXNDTSOBJAG-UHFFFAOYSA-N
MW457.39 g/mol
LogP3.12
Rot. Bonds5

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

2-[2-cyano-4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrol-1-yl]acetamide (PubChem CID 24958733) has the molecular formula C22H15F4N5O2 and a molecular weight of 457.39 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]acetamide.

Molecular Properties

Compound Name2-[2-cyano-4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrol-1-yl]acetamide
PubChem CID24958733
Molecular FormulaC22H15F4N5O2
Molecular Weight457.39 g/mol
Exact Mass457.12
IUPAC Name2-[2-cyano-4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrol-1-yl]acetamide
SMILESN#Cc1cc(C(O)(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C(F)(F)F)cn1CC(N)=O
InChIInChI=1S/C22H15F4N5O2/c23-16-2-4-17(5-3-16)31-19-6-1-14(7-13(19)10-29-31)21(33,22(24,25)26)15-8-18(9-27)30(11-15)12-20(28)32/h1-8,10-11,33H,12H2,(H2,28,32)
InChIKeyUUSXXNDTSOBJAG-UHFFFAOYSA-N
XLogP3.12
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.39
LogP ≤ 53.12
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]acetamide?
The IUPAC name of 2-[2-cyano-4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrol-1-yl]acetamide (CID 24958733) is 2-[2-cyano-4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrol-1-yl]acetamide.
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]acetamide?
The canonical SMILES for 2-[2-cyano-4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrol-1-yl]acetamide is N#Cc1cc(C(O)(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C(F)(F)F)cn1CC(N)=O.
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]acetamide?
The InChIKey is UUSXXNDTSOBJAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F4N5O2/c23-16-2-4-17(5-3-16)31-19-6-1-14(7-13(19)10-29-31)21(33,22(24,25)26)15-8-18(9-27)30(11-15)12-20(28)32/h1-8,10-11,33H,12H2,(H2,28,32).
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]acetamide?
2-[2-cyano-4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrol-1-yl]acetamide has a molecular weight of 457.39 g/mol, XLogP of 3.12, 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]acetamide is sourced from PubChem (CID 24958733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).