4-[[1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide

C17H20N6O2 — CID 50913290

IUPAC4-[[1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide
SMILESCC1CCN(C(=O)CC#N)CC1Nc1c(C(N)=O)cnn2cccc12
InChIInChI=1S/C17H20N6O2/c1-11-5-8-22(15(24)4-6-18)10-13(11)21-16-12(17(19)25)9-20-23-7-2-3-14(16)23/h2-3,7,9,11,13,21H,4-5,8,10H2,1H3,(H2,19,25)
InChIKeyQJEGYTIVVBJCRI-UHFFFAOYSA-N
MW340.39 g/mol
LogP1.00
Rot. Bonds4

About 4-[[1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide

4-[[1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide (PubChem CID 50913290) has the molecular formula C17H20N6O2 and a molecular weight of 340.39 g/mol. Its IUPAC name is 4-[[1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

Compound Name4-[[1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide
PubChem CID50913290
Molecular FormulaC17H20N6O2
Molecular Weight340.39 g/mol
Exact Mass340.16
IUPAC Name4-[[1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide
SMILESCC1CCN(C(=O)CC#N)CC1Nc1c(C(N)=O)cnn2cccc12
InChIInChI=1S/C17H20N6O2/c1-11-5-8-22(15(24)4-6-18)10-13(11)21-16-12(17(19)25)9-20-23-7-2-3-14(16)23/h2-3,7,9,11,13,21H,4-5,8,10H2,1H3,(H2,19,25)
InChIKeyQJEGYTIVVBJCRI-UHFFFAOYSA-N
XLogP1.00
TPSA116.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.39
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide?
The IUPAC name of 4-[[1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide (CID 50913290) is 4-[[1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide.
What is the SMILES notation for 4-[[1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide?
The canonical SMILES for 4-[[1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide is CC1CCN(C(=O)CC#N)CC1Nc1c(C(N)=O)cnn2cccc12.
What is the InChIKey of 4-[[1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide?
The InChIKey is QJEGYTIVVBJCRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O2/c1-11-5-8-22(15(24)4-6-18)10-13(11)21-16-12(17(19)25)9-20-23-7-2-3-14(16)23/h2-3,7,9,11,13,21H,4-5,8,10H2,1H3,(H2,19,25).
What are the key properties of 4-[[1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide?
4-[[1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 340.39 g/mol, XLogP of 1.00, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 50913290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).