N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-(hydroxymethyl)-3,3-dimethylpiperidin-1-yl]pyridazine-3-carboxamide

C26H32ClN5O3 — CID 176985852

IUPACN-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-(hydroxymethyl)-3,3-dimethylpiperidin-1-yl]pyridazine-3-carboxamide
SMILESCC1(C)CN(c2ccc(C(=O)NC3CCC(Oc4ccc(C#N)c(Cl)c4)CC3)nn2)CCC1CO
InChIInChI=1S/C26H32ClN5O3/c1-26(2)16-32(12-11-18(26)15-33)24-10-9-23(30-31-24)25(34)29-19-4-7-20(8-5-19)35-21-6-3-17(14-28)22(27)13-21/h3,6,9-10,13,18-20,33H,4-5,7-8,11-12,15-16H2,1-2H3,(H,29,34)
InChIKeyUCIMWNGAFJZNFN-UHFFFAOYSA-N
MW498.03 g/mol
LogP3.97
Rot. Bonds6

About N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-(hydroxymethyl)-3,3-dimethylpiperidin-1-yl]pyridazine-3-carboxamide

N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-(hydroxymethyl)-3,3-dimethylpiperidin-1-yl]pyridazine-3-carboxamide (PubChem CID 176985852) has the molecular formula C26H32ClN5O3 and a molecular weight of 498.03 g/mol. Its IUPAC name is N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-(hydroxymethyl)-3,3-dimethylpiperidin-1-yl]pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-(hydroxymethyl)-3,3-dimethylpiperidin-1-yl]pyridazine-3-carboxamide
PubChem CID176985852
Molecular FormulaC26H32ClN5O3
Molecular Weight498.03 g/mol
Exact Mass497.22
IUPAC NameN-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-(hydroxymethyl)-3,3-dimethylpiperidin-1-yl]pyridazine-3-carboxamide
SMILESCC1(C)CN(c2ccc(C(=O)NC3CCC(Oc4ccc(C#N)c(Cl)c4)CC3)nn2)CCC1CO
InChIInChI=1S/C26H32ClN5O3/c1-26(2)16-32(12-11-18(26)15-33)24-10-9-23(30-31-24)25(34)29-19-4-7-20(8-5-19)35-21-6-3-17(14-28)22(27)13-21/h3,6,9-10,13,18-20,33H,4-5,7-8,11-12,15-16H2,1-2H3,(H,29,34)
InChIKeyUCIMWNGAFJZNFN-UHFFFAOYSA-N
XLogP3.97
TPSA111.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.03
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-(3-chloro-4-cyano-2-methylphenoxy)cyclohexyl]-6-[4-(hydroxymethyl)-3,3-dimethylpiperidin-1-yl]pyridazine-3-carboxamide
CID 176985807
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-oxopiperidin-1-yl)pyridazine-3-carboxamide
CID 155212141
2-[4-[6-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyridazin-3-yl]piperazin-1-yl]acetic acid
CID 169195103
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
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-[(2S)-2-formylmorpholin-4-yl]pyridazine-3-carboxamide
CID 169195094
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-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 N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-(hydroxymethyl)-3,3-dimethylpiperidin-1-yl]pyridazine-3-carboxamide?
The IUPAC name of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-(hydroxymethyl)-3,3-dimethylpiperidin-1-yl]pyridazine-3-carboxamide (CID 176985852) is N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-(hydroxymethyl)-3,3-dimethylpiperidin-1-yl]pyridazine-3-carboxamide.
What is the SMILES notation for N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-(hydroxymethyl)-3,3-dimethylpiperidin-1-yl]pyridazine-3-carboxamide?
The canonical SMILES for N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-(hydroxymethyl)-3,3-dimethylpiperidin-1-yl]pyridazine-3-carboxamide is CC1(C)CN(c2ccc(C(=O)NC3CCC(Oc4ccc(C#N)c(Cl)c4)CC3)nn2)CCC1CO.
What is the InChIKey of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-(hydroxymethyl)-3,3-dimethylpiperidin-1-yl]pyridazine-3-carboxamide?
The InChIKey is UCIMWNGAFJZNFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClN5O3/c1-26(2)16-32(12-11-18(26)15-33)24-10-9-23(30-31-24)25(34)29-19-4-7-20(8-5-19)35-21-6-3-17(14-28)22(27)13-21/h3,6,9-10,13,18-20,33H,4-5,7-8,11-12,15-16H2,1-2H3,(H,29,34).
What are the key properties of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-(hydroxymethyl)-3,3-dimethylpiperidin-1-yl]pyridazine-3-carboxamide?
N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-(hydroxymethyl)-3,3-dimethylpiperidin-1-yl]pyridazine-3-carboxamide has a molecular weight of 498.03 g/mol, XLogP of 3.97, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-(hydroxymethyl)-3,3-dimethylpiperidin-1-yl]pyridazine-3-carboxamide is sourced from PubChem (CID 176985852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).