[2-[[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-[(1S)-1-phenylethyl]azanium

C23H24FN4O+ — CID 9248532

IUPAC[2-[[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-[(1S)-1-phenylethyl]azanium
SMILESCc1c(C#N)c(NC(=O)C[NH2+][C@@H](C)c2ccccc2)n(-c2cccc(F)c2)c1C
InChIInChI=1S/C23H23FN4O/c1-15-17(3)28(20-11-7-10-19(24)12-20)23(21(15)13-25)27-22(29)14-26-16(2)18-8-5-4-6-9-18/h4-12,16,26H,14H2,1-3H3,(H,27,29)/p+1/t16-/m0/s1
InChIKeyJWJMUGRWJQUNFS-INIZCTEOSA-O
MW391.47 g/mol
LogP3.37
Rot. Bonds6

About [2-[[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-[(1S)-1-phenylethyl]azanium

[2-[[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-[(1S)-1-phenylethyl]azanium (PubChem CID 9248532) has the molecular formula C23H24FN4O+ and a molecular weight of 391.47 g/mol. Its IUPAC name is [2-[[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-[(1S)-1-phenylethyl]azanium.

Molecular Properties

Compound Name[2-[[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-[(1S)-1-phenylethyl]azanium
PubChem CID9248532
Molecular FormulaC23H24FN4O+
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Name[2-[[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-[(1S)-1-phenylethyl]azanium
SMILESCc1c(C#N)c(NC(=O)C[NH2+][C@@H](C)c2ccccc2)n(-c2cccc(F)c2)c1C
InChIInChI=1S/C23H23FN4O/c1-15-17(3)28(20-11-7-10-19(24)12-20)23(21(15)13-25)27-22(29)14-26-16(2)18-8-5-4-6-9-18/h4-12,16,26H,14H2,1-3H3,(H,27,29)/p+1/t16-/m0/s1
InChIKeyJWJMUGRWJQUNFS-INIZCTEOSA-O
XLogP3.37
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-[[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-[(1S)-1-phenylethyl]azanium?
The IUPAC name of [2-[[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-[(1S)-1-phenylethyl]azanium (CID 9248532) is [2-[[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-[(1S)-1-phenylethyl]azanium.
What is the SMILES notation for [2-[[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-[(1S)-1-phenylethyl]azanium?
The canonical SMILES for [2-[[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-[(1S)-1-phenylethyl]azanium is Cc1c(C#N)c(NC(=O)C[NH2+][C@@H](C)c2ccccc2)n(-c2cccc(F)c2)c1C.
What is the InChIKey of [2-[[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-[(1S)-1-phenylethyl]azanium?
The InChIKey is JWJMUGRWJQUNFS-INIZCTEOSA-O. The full InChI is InChI=1S/C23H23FN4O/c1-15-17(3)28(20-11-7-10-19(24)12-20)23(21(15)13-25)27-22(29)14-26-16(2)18-8-5-4-6-9-18/h4-12,16,26H,14H2,1-3H3,(H,27,29)/p+1/t16-/m0/s1.
What are the key properties of [2-[[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-[(1S)-1-phenylethyl]azanium?
[2-[[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-[(1S)-1-phenylethyl]azanium has a molecular weight of 391.47 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-[(1S)-1-phenylethyl]azanium is sourced from PubChem (CID 9248532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).