3-[[1-(2,6-difluorophenyl)-5-oxopyrrolidin-3-yl]amino]-5,6-dimethylpyridazine-4-carbonitrile

C17H15F2N5O — CID 122138555

IUPAC3-[[1-(2,6-difluorophenyl)-5-oxopyrrolidin-3-yl]amino]-5,6-dimethylpyridazine-4-carbonitrile
SMILESCc1nnc(NC2CC(=O)N(c3c(F)cccc3F)C2)c(C#N)c1C
InChIInChI=1S/C17H15F2N5O/c1-9-10(2)22-23-17(12(9)7-20)21-11-6-15(25)24(8-11)16-13(18)4-3-5-14(16)19/h3-5,11H,6,8H2,1-2H3,(H,21,23)
InChIKeyYYBPLKIHKSGQDH-UHFFFAOYSA-N
MW343.34 g/mol
LogP2.46
Rot. Bonds3

About 3-[[1-(2,6-difluorophenyl)-5-oxopyrrolidin-3-yl]amino]-5,6-dimethylpyridazine-4-carbonitrile

3-[[1-(2,6-difluorophenyl)-5-oxopyrrolidin-3-yl]amino]-5,6-dimethylpyridazine-4-carbonitrile (PubChem CID 122138555) has the molecular formula C17H15F2N5O and a molecular weight of 343.34 g/mol. Its IUPAC name is 3-[[1-(2,6-difluorophenyl)-5-oxopyrrolidin-3-yl]amino]-5,6-dimethylpyridazine-4-carbonitrile.

Molecular Properties

Compound Name3-[[1-(2,6-difluorophenyl)-5-oxopyrrolidin-3-yl]amino]-5,6-dimethylpyridazine-4-carbonitrile
PubChem CID122138555
Molecular FormulaC17H15F2N5O
Molecular Weight343.34 g/mol
Exact Mass343.12
IUPAC Name3-[[1-(2,6-difluorophenyl)-5-oxopyrrolidin-3-yl]amino]-5,6-dimethylpyridazine-4-carbonitrile
SMILESCc1nnc(NC2CC(=O)N(c3c(F)cccc3F)C2)c(C#N)c1C
InChIInChI=1S/C17H15F2N5O/c1-9-10(2)22-23-17(12(9)7-20)21-11-6-15(25)24(8-11)16-13(18)4-3-5-14(16)19/h3-5,11H,6,8H2,1-2H3,(H,21,23)
InChIKeyYYBPLKIHKSGQDH-UHFFFAOYSA-N
XLogP2.46
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2,6-difluorophenyl)-5-oxopyrrolidin-3-yl]amino]-5,6-dimethylpyridazine-4-carbonitrile?
The IUPAC name of 3-[[1-(2,6-difluorophenyl)-5-oxopyrrolidin-3-yl]amino]-5,6-dimethylpyridazine-4-carbonitrile (CID 122138555) is 3-[[1-(2,6-difluorophenyl)-5-oxopyrrolidin-3-yl]amino]-5,6-dimethylpyridazine-4-carbonitrile.
What is the SMILES notation for 3-[[1-(2,6-difluorophenyl)-5-oxopyrrolidin-3-yl]amino]-5,6-dimethylpyridazine-4-carbonitrile?
The canonical SMILES for 3-[[1-(2,6-difluorophenyl)-5-oxopyrrolidin-3-yl]amino]-5,6-dimethylpyridazine-4-carbonitrile is Cc1nnc(NC2CC(=O)N(c3c(F)cccc3F)C2)c(C#N)c1C.
What is the InChIKey of 3-[[1-(2,6-difluorophenyl)-5-oxopyrrolidin-3-yl]amino]-5,6-dimethylpyridazine-4-carbonitrile?
The InChIKey is YYBPLKIHKSGQDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2N5O/c1-9-10(2)22-23-17(12(9)7-20)21-11-6-15(25)24(8-11)16-13(18)4-3-5-14(16)19/h3-5,11H,6,8H2,1-2H3,(H,21,23).
What are the key properties of 3-[[1-(2,6-difluorophenyl)-5-oxopyrrolidin-3-yl]amino]-5,6-dimethylpyridazine-4-carbonitrile?
3-[[1-(2,6-difluorophenyl)-5-oxopyrrolidin-3-yl]amino]-5,6-dimethylpyridazine-4-carbonitrile has a molecular weight of 343.34 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2,6-difluorophenyl)-5-oxopyrrolidin-3-yl]amino]-5,6-dimethylpyridazine-4-carbonitrile is sourced from PubChem (CID 122138555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).