2-[4-[6-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyridazin-3-yl]piperazin-1-yl]acetic acid

C24H27ClN6O4 — CID 169195103

IUPAC2-[4-[6-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyridazin-3-yl]piperazin-1-yl]acetic acid
SMILESN#Cc1ccc(OC2CCC(NC(=O)c3ccc(N4CCN(CC(=O)O)CC4)nn3)CC2)cc1Cl
InChIInChI=1S/C24H27ClN6O4/c25-20-13-19(4-1-16(20)14-26)35-18-5-2-17(3-6-18)27-24(34)21-7-8-22(29-28-21)31-11-9-30(10-12-31)15-23(32)33/h1,4,7-8,13,17-18H,2-3,5-6,9-12,15H2,(H,27,34)(H,32,33)
InChIKeyNBLDFCHCRJAVMX-UHFFFAOYSA-N
MW498.97 g/mol
LogP2.33
Rot. Bonds7

About 2-[4-[6-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyridazin-3-yl]piperazin-1-yl]acetic acid

2-[4-[6-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyridazin-3-yl]piperazin-1-yl]acetic acid (PubChem CID 169195103) has the molecular formula C24H27ClN6O4 and a molecular weight of 498.97 g/mol. Its IUPAC name is 2-[4-[6-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyridazin-3-yl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[6-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyridazin-3-yl]piperazin-1-yl]acetic acid
PubChem CID169195103
Molecular FormulaC24H27ClN6O4
Molecular Weight498.97 g/mol
Exact Mass498.18
IUPAC Name2-[4-[6-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyridazin-3-yl]piperazin-1-yl]acetic acid
SMILESN#Cc1ccc(OC2CCC(NC(=O)c3ccc(N4CCN(CC(=O)O)CC4)nn3)CC2)cc1Cl
InChIInChI=1S/C24H27ClN6O4/c25-20-13-19(4-1-16(20)14-26)35-18-5-2-17(3-6-18)27-24(34)21-7-8-22(29-28-21)31-11-9-30(10-12-31)15-23(32)33/h1,4,7-8,13,17-18H,2-3,5-6,9-12,15H2,(H,27,34)(H,32,33)
InChIKeyNBLDFCHCRJAVMX-UHFFFAOYSA-N
XLogP2.33
TPSA131.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.97
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[4-[6-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyridazin-3-yl]piperazin-1-yl]acetic acid with MolForge

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Related Compounds

N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-(4-oxopiperidin-1-yl)pyridazine-3-carboxamide
CID 155212141
N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-(4-piperidin-4-ylpiperidin-1-yl)pyridazine-3-carboxamide
CID 176985742
N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-(4-ethenylsulfonylpiperazin-1-yl)pyridazine-3-carboxamide
CID 171714051
N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[(2S)-2-formylmorpholin-4-yl]pyridazine-3-carboxamide
CID 169195094
N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-(hydroxymethyl)-3,3-dimethylpiperidin-1-yl]pyridazine-3-carboxamide
CID 176985852
N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-(3-oxocyclohexyl)oxypiperidin-1-yl]pyridazine-3-carboxamide
CID 176985603
tert-butyl 4-[[1-[6-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyridazin-3-yl]piperidin-4-yl]amino]piperidine-1-carboxylate
CID 155218820
N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-(9-hydroxy-2-azaspiro[5.5]undecan-2-yl)pyridazine-3-carboxamide
CID 176986460
tert-butyl 7-[6-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyridazin-3-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 162786072
1-[6-[[(1R,2R,5R)-5-(3-chloro-4-cyanophenoxy)-2-methylcycloheptyl]carbamoyl]pyridazin-3-yl]piperidine-4-carboxylic acid
CID 174152533
N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[(2S)-2-methylpiperazin-1-yl]pyridazine-3-carboxamide
CID 155218945
N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[6-(piperidin-4-ylmethyl)-2,6-diazaspiro[3.3]heptan-2-yl]pyridazine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 155212247

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyridazin-3-yl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[6-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyridazin-3-yl]piperazin-1-yl]acetic acid (CID 169195103) is 2-[4-[6-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyridazin-3-yl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[6-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyridazin-3-yl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[6-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyridazin-3-yl]piperazin-1-yl]acetic acid is N#Cc1ccc(OC2CCC(NC(=O)c3ccc(N4CCN(CC(=O)O)CC4)nn3)CC2)cc1Cl.
What is the InChIKey of 2-[4-[6-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyridazin-3-yl]piperazin-1-yl]acetic acid?
The InChIKey is NBLDFCHCRJAVMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN6O4/c25-20-13-19(4-1-16(20)14-26)35-18-5-2-17(3-6-18)27-24(34)21-7-8-22(29-28-21)31-11-9-30(10-12-31)15-23(32)33/h1,4,7-8,13,17-18H,2-3,5-6,9-12,15H2,(H,27,34)(H,32,33).
What are the key properties of 2-[4-[6-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyridazin-3-yl]piperazin-1-yl]acetic acid?
2-[4-[6-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyridazin-3-yl]piperazin-1-yl]acetic acid has a molecular weight of 498.97 g/mol, XLogP of 2.33, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyridazin-3-yl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 169195103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).