N-[3-[[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methyl]-2,5-dimethylpyrrol-1-yl]acetamide

C17H23FN6O — CID 50975631

IUPACN-[3-[[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methyl]-2,5-dimethylpyrrol-1-yl]acetamide
SMILESCC(=O)Nn1c(C)cc(CN2CCN(c3ncc(F)cn3)CC2)c1C
InChIInChI=1S/C17H23FN6O/c1-12-8-15(13(2)24(12)21-14(3)25)11-22-4-6-23(7-5-22)17-19-9-16(18)10-20-17/h8-10H,4-7,11H2,1-3H3,(H,21,25)
InChIKeyARJOPZDCVZTHHG-UHFFFAOYSA-N
MW346.41 g/mol
LogP1.45
Rot. Bonds4

About N-[3-[[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methyl]-2,5-dimethylpyrrol-1-yl]acetamide

N-[3-[[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methyl]-2,5-dimethylpyrrol-1-yl]acetamide (PubChem CID 50975631) has the molecular formula C17H23FN6O and a molecular weight of 346.41 g/mol. Its IUPAC name is N-[3-[[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methyl]-2,5-dimethylpyrrol-1-yl]acetamide.

Molecular Properties

Compound NameN-[3-[[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methyl]-2,5-dimethylpyrrol-1-yl]acetamide
PubChem CID50975631
Molecular FormulaC17H23FN6O
Molecular Weight346.41 g/mol
Exact Mass346.19
IUPAC NameN-[3-[[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methyl]-2,5-dimethylpyrrol-1-yl]acetamide
SMILESCC(=O)Nn1c(C)cc(CN2CCN(c3ncc(F)cn3)CC2)c1C
InChIInChI=1S/C17H23FN6O/c1-12-8-15(13(2)24(12)21-14(3)25)11-22-4-6-23(7-5-22)17-19-9-16(18)10-20-17/h8-10H,4-7,11H2,1-3H3,(H,21,25)
InChIKeyARJOPZDCVZTHHG-UHFFFAOYSA-N
XLogP1.45
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methyl]-2,5-dimethylpyrrol-1-yl]acetamide?
The IUPAC name of N-[3-[[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methyl]-2,5-dimethylpyrrol-1-yl]acetamide (CID 50975631) is N-[3-[[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methyl]-2,5-dimethylpyrrol-1-yl]acetamide.
What is the SMILES notation for N-[3-[[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methyl]-2,5-dimethylpyrrol-1-yl]acetamide?
The canonical SMILES for N-[3-[[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methyl]-2,5-dimethylpyrrol-1-yl]acetamide is CC(=O)Nn1c(C)cc(CN2CCN(c3ncc(F)cn3)CC2)c1C.
What is the InChIKey of N-[3-[[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methyl]-2,5-dimethylpyrrol-1-yl]acetamide?
The InChIKey is ARJOPZDCVZTHHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN6O/c1-12-8-15(13(2)24(12)21-14(3)25)11-22-4-6-23(7-5-22)17-19-9-16(18)10-20-17/h8-10H,4-7,11H2,1-3H3,(H,21,25).
What are the key properties of N-[3-[[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methyl]-2,5-dimethylpyrrol-1-yl]acetamide?
N-[3-[[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methyl]-2,5-dimethylpyrrol-1-yl]acetamide has a molecular weight of 346.41 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methyl]-2,5-dimethylpyrrol-1-yl]acetamide is sourced from PubChem (CID 50975631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).