4-[3-[(5-chloro-6-oxo-1-phenylpyridazin-4-yl)amino]piperidin-1-yl]-3-fluorobenzonitrile

C22H19ClFN5O — CID 133296334

IUPAC4-[3-[(5-chloro-6-oxo-1-phenylpyridazin-4-yl)amino]piperidin-1-yl]-3-fluorobenzonitrile
SMILESN#Cc1ccc(N2CCCC(Nc3cnn(-c4ccccc4)c(=O)c3Cl)C2)c(F)c1
InChIInChI=1S/C22H19ClFN5O/c23-21-19(13-26-29(22(21)30)17-6-2-1-3-7-17)27-16-5-4-10-28(14-16)20-9-8-15(12-25)11-18(20)24/h1-3,6-9,11,13,16,27H,4-5,10,14H2
InChIKeyXGNQLSVXCGMVJX-UHFFFAOYSA-N
MW423.88 g/mol
LogP3.98
Rot. Bonds4

About 4-[3-[(5-chloro-6-oxo-1-phenylpyridazin-4-yl)amino]piperidin-1-yl]-3-fluorobenzonitrile

4-[3-[(5-chloro-6-oxo-1-phenylpyridazin-4-yl)amino]piperidin-1-yl]-3-fluorobenzonitrile (PubChem CID 133296334) has the molecular formula C22H19ClFN5O and a molecular weight of 423.88 g/mol. Its IUPAC name is 4-[3-[(5-chloro-6-oxo-1-phenylpyridazin-4-yl)amino]piperidin-1-yl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[3-[(5-chloro-6-oxo-1-phenylpyridazin-4-yl)amino]piperidin-1-yl]-3-fluorobenzonitrile
PubChem CID133296334
Molecular FormulaC22H19ClFN5O
Molecular Weight423.88 g/mol
Exact Mass423.13
IUPAC Name4-[3-[(5-chloro-6-oxo-1-phenylpyridazin-4-yl)amino]piperidin-1-yl]-3-fluorobenzonitrile
SMILESN#Cc1ccc(N2CCCC(Nc3cnn(-c4ccccc4)c(=O)c3Cl)C2)c(F)c1
InChIInChI=1S/C22H19ClFN5O/c23-21-19(13-26-29(22(21)30)17-6-2-1-3-7-17)27-16-5-4-10-28(14-16)20-9-8-15(12-25)11-18(20)24/h1-3,6-9,11,13,16,27H,4-5,10,14H2
InChIKeyXGNQLSVXCGMVJX-UHFFFAOYSA-N
XLogP3.98
TPSA73.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.88
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(5-chloro-6-oxo-1-phenylpyridazin-4-yl)amino]piperidin-1-yl]-3-fluorobenzonitrile?
The IUPAC name of 4-[3-[(5-chloro-6-oxo-1-phenylpyridazin-4-yl)amino]piperidin-1-yl]-3-fluorobenzonitrile (CID 133296334) is 4-[3-[(5-chloro-6-oxo-1-phenylpyridazin-4-yl)amino]piperidin-1-yl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[3-[(5-chloro-6-oxo-1-phenylpyridazin-4-yl)amino]piperidin-1-yl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[3-[(5-chloro-6-oxo-1-phenylpyridazin-4-yl)amino]piperidin-1-yl]-3-fluorobenzonitrile is N#Cc1ccc(N2CCCC(Nc3cnn(-c4ccccc4)c(=O)c3Cl)C2)c(F)c1.
What is the InChIKey of 4-[3-[(5-chloro-6-oxo-1-phenylpyridazin-4-yl)amino]piperidin-1-yl]-3-fluorobenzonitrile?
The InChIKey is XGNQLSVXCGMVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFN5O/c23-21-19(13-26-29(22(21)30)17-6-2-1-3-7-17)27-16-5-4-10-28(14-16)20-9-8-15(12-25)11-18(20)24/h1-3,6-9,11,13,16,27H,4-5,10,14H2.
What are the key properties of 4-[3-[(5-chloro-6-oxo-1-phenylpyridazin-4-yl)amino]piperidin-1-yl]-3-fluorobenzonitrile?
4-[3-[(5-chloro-6-oxo-1-phenylpyridazin-4-yl)amino]piperidin-1-yl]-3-fluorobenzonitrile has a molecular weight of 423.88 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(5-chloro-6-oxo-1-phenylpyridazin-4-yl)amino]piperidin-1-yl]-3-fluorobenzonitrile is sourced from PubChem (CID 133296334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).