1-(5-chloro-6-oxo-1H-pyridazin-4-yl)-N-[[1-(2,2,3-trifluoropropanoyl)piperidin-4-yl]carbamoyl]pyrrolidine-3-carbonitrilium

C18H21ClF3N6O3+ — CID 156750078

IUPAC1-(5-chloro-6-oxo-1H-pyridazin-4-yl)-N-[[1-(2,2,3-trifluoropropanoyl)piperidin-4-yl]carbamoyl]pyrrolidine-3-carbonitrilium
SMILESO=C([N+]#CC1CCN(c2cn[nH]c(=O)c2Cl)C1)NC1CCN(C(=O)C(F)(F)CF)CC1
InChIInChI=1S/C18H20ClF3N6O3/c19-14-13(8-24-26-15(14)29)28-4-1-11(9-28)7-23-17(31)25-12-2-5-27(6-3-12)16(30)18(21,22)10-20/h8,11-12H,1-6,9-10H2,(H-,25,26,29,31)/p+1
InChIKeyNKLQEGFNZONTMY-UHFFFAOYSA-O
MW461.85 g/mol
LogP1.89
Rot. Bonds4

About 1-(5-chloro-6-oxo-1H-pyridazin-4-yl)-N-[[1-(2,2,3-trifluoropropanoyl)piperidin-4-yl]carbamoyl]pyrrolidine-3-carbonitrilium

1-(5-chloro-6-oxo-1H-pyridazin-4-yl)-N-[[1-(2,2,3-trifluoropropanoyl)piperidin-4-yl]carbamoyl]pyrrolidine-3-carbonitrilium (PubChem CID 156750078) has the molecular formula C18H21ClF3N6O3+ and a molecular weight of 461.85 g/mol. Its IUPAC name is 1-(5-chloro-6-oxo-1H-pyridazin-4-yl)-N-[[1-(2,2,3-trifluoropropanoyl)piperidin-4-yl]carbamoyl]pyrrolidine-3-carbonitrilium.

Molecular Properties

Compound Name1-(5-chloro-6-oxo-1H-pyridazin-4-yl)-N-[[1-(2,2,3-trifluoropropanoyl)piperidin-4-yl]carbamoyl]pyrrolidine-3-carbonitrilium
PubChem CID156750078
Molecular FormulaC18H21ClF3N6O3+
Molecular Weight461.85 g/mol
Exact Mass461.13
IUPAC Name1-(5-chloro-6-oxo-1H-pyridazin-4-yl)-N-[[1-(2,2,3-trifluoropropanoyl)piperidin-4-yl]carbamoyl]pyrrolidine-3-carbonitrilium
SMILESO=C([N+]#CC1CCN(c2cn[nH]c(=O)c2Cl)C1)NC1CCN(C(=O)C(F)(F)CF)CC1
InChIInChI=1S/C18H20ClF3N6O3/c19-14-13(8-24-26-15(14)29)28-4-1-11(9-28)7-23-17(31)25-12-2-5-27(6-3-12)16(30)18(21,22)10-20/h8,11-12H,1-6,9-10H2,(H-,25,26,29,31)/p+1
InChIKeyNKLQEGFNZONTMY-UHFFFAOYSA-O
XLogP1.89
TPSA102.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.85
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-6-oxo-1H-pyridazin-4-yl)-N-[[1-(2,2,3-trifluoropropanoyl)piperidin-4-yl]carbamoyl]pyrrolidine-3-carbonitrilium?
The IUPAC name of 1-(5-chloro-6-oxo-1H-pyridazin-4-yl)-N-[[1-(2,2,3-trifluoropropanoyl)piperidin-4-yl]carbamoyl]pyrrolidine-3-carbonitrilium (CID 156750078) is 1-(5-chloro-6-oxo-1H-pyridazin-4-yl)-N-[[1-(2,2,3-trifluoropropanoyl)piperidin-4-yl]carbamoyl]pyrrolidine-3-carbonitrilium.
What is the SMILES notation for 1-(5-chloro-6-oxo-1H-pyridazin-4-yl)-N-[[1-(2,2,3-trifluoropropanoyl)piperidin-4-yl]carbamoyl]pyrrolidine-3-carbonitrilium?
The canonical SMILES for 1-(5-chloro-6-oxo-1H-pyridazin-4-yl)-N-[[1-(2,2,3-trifluoropropanoyl)piperidin-4-yl]carbamoyl]pyrrolidine-3-carbonitrilium is O=C([N+]#CC1CCN(c2cn[nH]c(=O)c2Cl)C1)NC1CCN(C(=O)C(F)(F)CF)CC1.
What is the InChIKey of 1-(5-chloro-6-oxo-1H-pyridazin-4-yl)-N-[[1-(2,2,3-trifluoropropanoyl)piperidin-4-yl]carbamoyl]pyrrolidine-3-carbonitrilium?
The InChIKey is NKLQEGFNZONTMY-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H20ClF3N6O3/c19-14-13(8-24-26-15(14)29)28-4-1-11(9-28)7-23-17(31)25-12-2-5-27(6-3-12)16(30)18(21,22)10-20/h8,11-12H,1-6,9-10H2,(H-,25,26,29,31)/p+1.
What are the key properties of 1-(5-chloro-6-oxo-1H-pyridazin-4-yl)-N-[[1-(2,2,3-trifluoropropanoyl)piperidin-4-yl]carbamoyl]pyrrolidine-3-carbonitrilium?
1-(5-chloro-6-oxo-1H-pyridazin-4-yl)-N-[[1-(2,2,3-trifluoropropanoyl)piperidin-4-yl]carbamoyl]pyrrolidine-3-carbonitrilium has a molecular weight of 461.85 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-6-oxo-1H-pyridazin-4-yl)-N-[[1-(2,2,3-trifluoropropanoyl)piperidin-4-yl]carbamoyl]pyrrolidine-3-carbonitrilium is sourced from PubChem (CID 156750078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).