1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]ethanone

C24H31N5OS — CID 86894683

IUPAC1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]ethanone
SMILESCc1cc(C(=O)CN(C)CC2CCCN2c2cccnn2)c(C)n1CCc1cccs1
InChIInChI=1S/C24H31N5OS/c1-18-15-22(19(2)28(18)13-10-21-8-6-14-31-21)23(30)17-27(3)16-20-7-5-12-29(20)24-9-4-11-25-26-24/h4,6,8-9,11,14-15,20H,5,7,10,12-13,16-17H2,1-3H3
InChIKeyCDFSBSVHYUIWAS-UHFFFAOYSA-N
MW437.61 g/mol
LogP3.98
Rot. Bonds9

About 1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]ethanone

1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]ethanone (PubChem CID 86894683) has the molecular formula C24H31N5OS and a molecular weight of 437.61 g/mol. Its IUPAC name is 1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]ethanone.

Molecular Properties

Compound Name1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]ethanone
PubChem CID86894683
Molecular FormulaC24H31N5OS
Molecular Weight437.61 g/mol
Exact Mass437.22
IUPAC Name1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]ethanone
SMILESCc1cc(C(=O)CN(C)CC2CCCN2c2cccnn2)c(C)n1CCc1cccs1
InChIInChI=1S/C24H31N5OS/c1-18-15-22(19(2)28(18)13-10-21-8-6-14-31-21)23(30)17-27(3)16-20-7-5-12-29(20)24-9-4-11-25-26-24/h4,6,8-9,11,14-15,20H,5,7,10,12-13,16-17H2,1-3H3
InChIKeyCDFSBSVHYUIWAS-UHFFFAOYSA-N
XLogP3.98
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.61
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]ethanone
CID 86894661
2-[cyclopropyl-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]amino]propanoic acid
CID 122100383
2-[methyl-[[(2R)-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]amino]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 95600282
2-[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]-N-pyridin-4-ylacetamide
CID 56802082
N-(2,6-dimethylphenyl)-2-[[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]-methylamino]acetamide
CID 26595196
N-methyl-2-[[(2S)-1-pyridazin-3-ylpyrrolidin-2-yl]methylamino]-N-(thiophen-2-ylmethyl)acetamide
CID 95757611
methyl 5-[[[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]-methylamino]methyl]-2-methylfuran-3-carboxylate
CID 112803347
1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-(4-ethylpiperazin-1-yl)ethanone
CID 86909772
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-1-(1-pyridazin-3-ylpyrrolidin-2-yl)methanamine
CID 56778274
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-1-[(2R)-1-pyridazin-3-ylpyrrolidin-2-yl]methanamine
CID 95600328
1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone
CID 7681129
N-[(5-bromothiophen-3-yl)methyl]-N-methyl-1-(1-pyridazin-3-ylpyrrolidin-2-yl)methanamine
CID 86894511

Frequently Asked Questions

What is the IUPAC name of 1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]ethanone?
The IUPAC name of 1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]ethanone (CID 86894683) is 1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]ethanone.
What is the SMILES notation for 1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]ethanone?
The canonical SMILES for 1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]ethanone is Cc1cc(C(=O)CN(C)CC2CCCN2c2cccnn2)c(C)n1CCc1cccs1.
What is the InChIKey of 1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]ethanone?
The InChIKey is CDFSBSVHYUIWAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5OS/c1-18-15-22(19(2)28(18)13-10-21-8-6-14-31-21)23(30)17-27(3)16-20-7-5-12-29(20)24-9-4-11-25-26-24/h4,6,8-9,11,14-15,20H,5,7,10,12-13,16-17H2,1-3H3.
What are the key properties of 1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]ethanone?
1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]ethanone has a molecular weight of 437.61 g/mol, XLogP of 3.98, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]ethanone is sourced from PubChem (CID 86894683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).