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

C20H26F3N5O — CID 86894661

IUPAC1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]ethanone
SMILESCc1cc(C(=O)CN(C)CC2CCCN2c2cccnn2)c(C)n1CC(F)(F)F
InChIInChI=1S/C20H26F3N5O/c1-14-10-17(15(2)28(14)13-20(21,22)23)18(29)12-26(3)11-16-6-5-9-27(16)19-7-4-8-24-25-19/h4,7-8,10,16H,5-6,9,11-13H2,1-3H3
InChIKeyOLLHYDNWHCOBSD-UHFFFAOYSA-N
MW409.46 g/mol
LogP3.24
Rot. Bonds7

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

1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]ethanone (PubChem CID 86894661) has the molecular formula C20H26F3N5O and a molecular weight of 409.46 g/mol. Its IUPAC name is 1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]ethanone.

Molecular Properties

Compound Name1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]ethanone
PubChem CID86894661
Molecular FormulaC20H26F3N5O
Molecular Weight409.46 g/mol
Exact Mass409.21
IUPAC Name1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]ethanone
SMILESCc1cc(C(=O)CN(C)CC2CCCN2c2cccnn2)c(C)n1CC(F)(F)F
InChIInChI=1S/C20H26F3N5O/c1-14-10-17(15(2)28(14)13-20(21,22)23)18(29)12-26(3)11-16-6-5-9-27(16)19-7-4-8-24-25-19/h4,7-8,10,16H,5-6,9,11-13H2,1-3H3
InChIKeyOLLHYDNWHCOBSD-UHFFFAOYSA-N
XLogP3.24
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]ethanone?
The IUPAC name of 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) is 1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)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-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]ethanone?
The canonical SMILES for 1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]ethanone is Cc1cc(C(=O)CN(C)CC2CCCN2c2cccnn2)c(C)n1CC(F)(F)F.
What is the InChIKey of 1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]ethanone?
The InChIKey is OLLHYDNWHCOBSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F3N5O/c1-14-10-17(15(2)28(14)13-20(21,22)23)18(29)12-26(3)11-16-6-5-9-27(16)19-7-4-8-24-25-19/h4,7-8,10,16H,5-6,9,11-13H2,1-3H3.
What are the key properties of 1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]ethanone?
1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]ethanone has a molecular weight of 409.46 g/mol, XLogP of 3.24, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]ethanone is sourced from PubChem (CID 86894661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).