N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[4-(3-methylbutanoyl)piperazin-1-yl]acetamide

C24H30FN5O2 — CID 24664271

IUPACN-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[4-(3-methylbutanoyl)piperazin-1-yl]acetamide
SMILESCc1c(C#N)c(NC(=O)CN2CCN(C(=O)CC(C)C)CC2)n(-c2cccc(F)c2)c1C
InChIInChI=1S/C24H30FN5O2/c1-16(2)12-23(32)29-10-8-28(9-11-29)15-22(31)27-24-21(14-26)17(3)18(4)30(24)20-7-5-6-19(25)13-20/h5-7,13,16H,8-12,15H2,1-4H3,(H,27,31)
InChIKeyFJDMDEBLYHIRFD-UHFFFAOYSA-N
MW439.54 g/mol
LogP3.23
Rot. Bonds6

About N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[4-(3-methylbutanoyl)piperazin-1-yl]acetamide

N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[4-(3-methylbutanoyl)piperazin-1-yl]acetamide (PubChem CID 24664271) has the molecular formula C24H30FN5O2 and a molecular weight of 439.54 g/mol. Its IUPAC name is N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[4-(3-methylbutanoyl)piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[4-(3-methylbutanoyl)piperazin-1-yl]acetamide
PubChem CID24664271
Molecular FormulaC24H30FN5O2
Molecular Weight439.54 g/mol
Exact Mass439.24
IUPAC NameN-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[4-(3-methylbutanoyl)piperazin-1-yl]acetamide
SMILESCc1c(C#N)c(NC(=O)CN2CCN(C(=O)CC(C)C)CC2)n(-c2cccc(F)c2)c1C
InChIInChI=1S/C24H30FN5O2/c1-16(2)12-23(32)29-10-8-28(9-11-29)15-22(31)27-24-21(14-26)17(3)18(4)30(24)20-7-5-6-19(25)13-20/h5-7,13,16H,8-12,15H2,1-4H3,(H,27,31)
InChIKeyFJDMDEBLYHIRFD-UHFFFAOYSA-N
XLogP3.23
TPSA81.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide
CID 55845753
[2-[[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-[(1S)-1-phenylethyl]azanium
CID 9248532
4-[2-[[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-N,N-diethylpiperazine-1-carboxamide
CID 37195487
[2-[[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] cyclopropanecarboxylate
CID 40757153
N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(5-phenyltetrazol-2-yl)acetamide
CID 9462365
N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[[2-(diethylamino)-2-oxoethyl]-methylamino]acetamide
CID 24507011
1-[4-(3-fluorophenyl)piperazin-1-yl]-3-methylbutan-1-one
CID 110869101
N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]acetamide
CID 55682362
2-[(5-chloro-2-pyridinyl)sulfanyl]-N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]acetamide
CID 112815760
N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 46641697
trans-methyl (1S,2S)-2-[[2-[[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]amino]cyclopentane-1-carboxylate
CID 100716722
N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 46641498

Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[4-(3-methylbutanoyl)piperazin-1-yl]acetamide?
The IUPAC name of N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[4-(3-methylbutanoyl)piperazin-1-yl]acetamide (CID 24664271) is N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[4-(3-methylbutanoyl)piperazin-1-yl]acetamide.
What is the SMILES notation for N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[4-(3-methylbutanoyl)piperazin-1-yl]acetamide?
The canonical SMILES for N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[4-(3-methylbutanoyl)piperazin-1-yl]acetamide is Cc1c(C#N)c(NC(=O)CN2CCN(C(=O)CC(C)C)CC2)n(-c2cccc(F)c2)c1C.
What is the InChIKey of N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[4-(3-methylbutanoyl)piperazin-1-yl]acetamide?
The InChIKey is FJDMDEBLYHIRFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN5O2/c1-16(2)12-23(32)29-10-8-28(9-11-29)15-22(31)27-24-21(14-26)17(3)18(4)30(24)20-7-5-6-19(25)13-20/h5-7,13,16H,8-12,15H2,1-4H3,(H,27,31).
What are the key properties of N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[4-(3-methylbutanoyl)piperazin-1-yl]acetamide?
N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[4-(3-methylbutanoyl)piperazin-1-yl]acetamide has a molecular weight of 439.54 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[4-(3-methylbutanoyl)piperazin-1-yl]acetamide is sourced from PubChem (CID 24664271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).