1-[5-(3-amino-4-hydroxy-3-methylbutyl)-1-methylpyrrol-2-yl]-4-(4-fluorophenyl)butan-1-one

C20H27FN2O2 — CID 23160142

IUPAC1-[5-(3-amino-4-hydroxy-3-methylbutyl)-1-methylpyrrol-2-yl]-4-(4-fluorophenyl)butan-1-one
SMILESCn1c(CCC(C)(N)CO)ccc1C(=O)CCCc1ccc(F)cc1
InChIInChI=1S/C20H27FN2O2/c1-20(22,14-24)13-12-17-10-11-18(23(17)2)19(25)5-3-4-15-6-8-16(21)9-7-15/h6-11,24H,3-5,12-14,22H2,1-2H3
InChIKeySQIDQYUTAPBEPZ-UHFFFAOYSA-N
MW346.45 g/mol
LogP3.01
Rot. Bonds9

About 1-[5-(3-amino-4-hydroxy-3-methylbutyl)-1-methylpyrrol-2-yl]-4-(4-fluorophenyl)butan-1-one

1-[5-(3-amino-4-hydroxy-3-methylbutyl)-1-methylpyrrol-2-yl]-4-(4-fluorophenyl)butan-1-one (PubChem CID 23160142) has the molecular formula C20H27FN2O2 and a molecular weight of 346.45 g/mol. Its IUPAC name is 1-[5-(3-amino-4-hydroxy-3-methylbutyl)-1-methylpyrrol-2-yl]-4-(4-fluorophenyl)butan-1-one.

Molecular Properties

Compound Name1-[5-(3-amino-4-hydroxy-3-methylbutyl)-1-methylpyrrol-2-yl]-4-(4-fluorophenyl)butan-1-one
PubChem CID23160142
Molecular FormulaC20H27FN2O2
Molecular Weight346.45 g/mol
Exact Mass346.21
IUPAC Name1-[5-(3-amino-4-hydroxy-3-methylbutyl)-1-methylpyrrol-2-yl]-4-(4-fluorophenyl)butan-1-one
SMILESCn1c(CCC(C)(N)CO)ccc1C(=O)CCCc1ccc(F)cc1
InChIInChI=1S/C20H27FN2O2/c1-20(22,14-24)13-12-17-10-11-18(23(17)2)19(25)5-3-4-15-6-8-16(21)9-7-15/h6-11,24H,3-5,12-14,22H2,1-2H3
InChIKeySQIDQYUTAPBEPZ-UHFFFAOYSA-N
XLogP3.01
TPSA68.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[5-(3-amino-4-hydroxy-3-methylbutyl)-1-methylpyrrol-2-yl]-4-(4-fluorophenyl)butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-amino-4-hydroxy-3-methylbutyl)-1-methylpyrrol-2-yl]-4-(4-fluorophenyl)butan-1-one?
The IUPAC name of 1-[5-(3-amino-4-hydroxy-3-methylbutyl)-1-methylpyrrol-2-yl]-4-(4-fluorophenyl)butan-1-one (CID 23160142) is 1-[5-(3-amino-4-hydroxy-3-methylbutyl)-1-methylpyrrol-2-yl]-4-(4-fluorophenyl)butan-1-one.
What is the SMILES notation for 1-[5-(3-amino-4-hydroxy-3-methylbutyl)-1-methylpyrrol-2-yl]-4-(4-fluorophenyl)butan-1-one?
The canonical SMILES for 1-[5-(3-amino-4-hydroxy-3-methylbutyl)-1-methylpyrrol-2-yl]-4-(4-fluorophenyl)butan-1-one is Cn1c(CCC(C)(N)CO)ccc1C(=O)CCCc1ccc(F)cc1.
What is the InChIKey of 1-[5-(3-amino-4-hydroxy-3-methylbutyl)-1-methylpyrrol-2-yl]-4-(4-fluorophenyl)butan-1-one?
The InChIKey is SQIDQYUTAPBEPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN2O2/c1-20(22,14-24)13-12-17-10-11-18(23(17)2)19(25)5-3-4-15-6-8-16(21)9-7-15/h6-11,24H,3-5,12-14,22H2,1-2H3.
What are the key properties of 1-[5-(3-amino-4-hydroxy-3-methylbutyl)-1-methylpyrrol-2-yl]-4-(4-fluorophenyl)butan-1-one?
1-[5-(3-amino-4-hydroxy-3-methylbutyl)-1-methylpyrrol-2-yl]-4-(4-fluorophenyl)butan-1-one has a molecular weight of 346.45 g/mol, XLogP of 3.01, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-amino-4-hydroxy-3-methylbutyl)-1-methylpyrrol-2-yl]-4-(4-fluorophenyl)butan-1-one is sourced from PubChem (CID 23160142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).