1-[[4-[4-[(2,6-difluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-2-fluorophenyl]methyl]-2,5-dimethylpyrrole-3-carboxamide

C23H20F3N5O2 — CID 176770076

IUPAC1-[[4-[4-[(2,6-difluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-2-fluorophenyl]methyl]-2,5-dimethylpyrrole-3-carboxamide
SMILESCc1cc(C(N)=O)c(C)n1Cc1ccc(-n2ncn(Cc3c(F)cccc3F)c2=O)cc1F
InChIInChI=1S/C23H20F3N5O2/c1-13-8-17(22(27)32)14(2)30(13)10-15-6-7-16(9-21(15)26)31-23(33)29(12-28-31)11-18-19(24)4-3-5-20(18)25/h3-9,12H,10-11H2,1-2H3,(H2,27,32)
InChIKeyADSBPTPWTXUMRH-UHFFFAOYSA-N
MW455.44 g/mol
LogP3.07
Rot. Bonds6

About 1-[[4-[4-[(2,6-difluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-2-fluorophenyl]methyl]-2,5-dimethylpyrrole-3-carboxamide

1-[[4-[4-[(2,6-difluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-2-fluorophenyl]methyl]-2,5-dimethylpyrrole-3-carboxamide (PubChem CID 176770076) has the molecular formula C23H20F3N5O2 and a molecular weight of 455.44 g/mol. Its IUPAC name is 1-[[4-[4-[(2,6-difluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-2-fluorophenyl]methyl]-2,5-dimethylpyrrole-3-carboxamide.

Molecular Properties

Compound Name1-[[4-[4-[(2,6-difluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-2-fluorophenyl]methyl]-2,5-dimethylpyrrole-3-carboxamide
PubChem CID176770076
Molecular FormulaC23H20F3N5O2
Molecular Weight455.44 g/mol
Exact Mass455.16
IUPAC Name1-[[4-[4-[(2,6-difluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-2-fluorophenyl]methyl]-2,5-dimethylpyrrole-3-carboxamide
SMILESCc1cc(C(N)=O)c(C)n1Cc1ccc(-n2ncn(Cc3c(F)cccc3F)c2=O)cc1F
InChIInChI=1S/C23H20F3N5O2/c1-13-8-17(22(27)32)14(2)30(13)10-15-6-7-16(9-21(15)26)31-23(33)29(12-28-31)11-18-19(24)4-3-5-20(18)25/h3-9,12H,10-11H2,1-2H3,(H2,27,32)
InChIKeyADSBPTPWTXUMRH-UHFFFAOYSA-N
XLogP3.07
TPSA87.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.44
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[4-[(2,6-difluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-2-fluorophenyl]methyl]-2,5-dimethylpyrrole-3-carboxamide?
The IUPAC name of 1-[[4-[4-[(2,6-difluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-2-fluorophenyl]methyl]-2,5-dimethylpyrrole-3-carboxamide (CID 176770076) is 1-[[4-[4-[(2,6-difluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-2-fluorophenyl]methyl]-2,5-dimethylpyrrole-3-carboxamide.
What is the SMILES notation for 1-[[4-[4-[(2,6-difluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-2-fluorophenyl]methyl]-2,5-dimethylpyrrole-3-carboxamide?
The canonical SMILES for 1-[[4-[4-[(2,6-difluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-2-fluorophenyl]methyl]-2,5-dimethylpyrrole-3-carboxamide is Cc1cc(C(N)=O)c(C)n1Cc1ccc(-n2ncn(Cc3c(F)cccc3F)c2=O)cc1F.
What is the InChIKey of 1-[[4-[4-[(2,6-difluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-2-fluorophenyl]methyl]-2,5-dimethylpyrrole-3-carboxamide?
The InChIKey is ADSBPTPWTXUMRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N5O2/c1-13-8-17(22(27)32)14(2)30(13)10-15-6-7-16(9-21(15)26)31-23(33)29(12-28-31)11-18-19(24)4-3-5-20(18)25/h3-9,12H,10-11H2,1-2H3,(H2,27,32).
What are the key properties of 1-[[4-[4-[(2,6-difluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-2-fluorophenyl]methyl]-2,5-dimethylpyrrole-3-carboxamide?
1-[[4-[4-[(2,6-difluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-2-fluorophenyl]methyl]-2,5-dimethylpyrrole-3-carboxamide has a molecular weight of 455.44 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[4-[(2,6-difluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-2-fluorophenyl]methyl]-2,5-dimethylpyrrole-3-carboxamide is sourced from PubChem (CID 176770076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).