[2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-cyclohexyl-methylazanium

C23H30FN4O+ — CID 9275125

IUPAC[2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-cyclohexyl-methylazanium
SMILESCc1c(C#N)c(NC(=O)C[NH+](C)C2CCCCC2)n(Cc2ccc(F)cc2)c1C
InChIInChI=1S/C23H29FN4O/c1-16-17(2)28(14-18-9-11-19(24)12-10-18)23(21(16)13-25)26-22(29)15-27(3)20-7-5-4-6-8-20/h9-12,20H,4-8,14-15H2,1-3H3,(H,26,29)/p+1
InChIKeyBGMYMVMFTLOLSM-UHFFFAOYSA-O
MW397.52 g/mol
LogP2.95
Rot. Bonds6

About [2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-cyclohexyl-methylazanium

[2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-cyclohexyl-methylazanium (PubChem CID 9275125) has the molecular formula C23H30FN4O+ and a molecular weight of 397.52 g/mol. Its IUPAC name is [2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-cyclohexyl-methylazanium.

Molecular Properties

Compound Name[2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-cyclohexyl-methylazanium
PubChem CID9275125
Molecular FormulaC23H30FN4O+
Molecular Weight397.52 g/mol
Exact Mass397.24
IUPAC Name[2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-cyclohexyl-methylazanium
SMILESCc1c(C#N)c(NC(=O)C[NH+](C)C2CCCCC2)n(Cc2ccc(F)cc2)c1C
InChIInChI=1S/C23H29FN4O/c1-16-17(2)28(14-18-9-11-19(24)12-10-18)23(21(16)13-25)26-22(29)15-27(3)20-7-5-4-6-8-20/h9-12,20H,4-8,14-15H2,1-3H3,(H,26,29)/p+1
InChIKeyBGMYMVMFTLOLSM-UHFFFAOYSA-O
XLogP2.95
TPSA62.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 52.95
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-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-cyclohexyl-methylazanium?
The IUPAC name of [2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-cyclohexyl-methylazanium (CID 9275125) is [2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-cyclohexyl-methylazanium.
What is the SMILES notation for [2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-cyclohexyl-methylazanium?
The canonical SMILES for [2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-cyclohexyl-methylazanium is Cc1c(C#N)c(NC(=O)C[NH+](C)C2CCCCC2)n(Cc2ccc(F)cc2)c1C.
What is the InChIKey of [2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-cyclohexyl-methylazanium?
The InChIKey is BGMYMVMFTLOLSM-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H29FN4O/c1-16-17(2)28(14-18-9-11-19(24)12-10-18)23(21(16)13-25)26-22(29)15-27(3)20-7-5-4-6-8-20/h9-12,20H,4-8,14-15H2,1-3H3,(H,26,29)/p+1.
What are the key properties of [2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-cyclohexyl-methylazanium?
[2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-cyclohexyl-methylazanium has a molecular weight of 397.52 g/mol, XLogP of 2.95, 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-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-cyclohexyl-methylazanium is sourced from PubChem (CID 9275125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).