N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[3-(4-hydroxycyclohexyl)hexylamino]pyridazine-3-carboxamide

C30H40ClN5O3 — CID 176986246

IUPACN-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[3-(4-hydroxycyclohexyl)hexylamino]pyridazine-3-carboxamide
SMILESCCCC(CCNc1ccc(C(=O)NC2CCC(Oc3ccc(C#N)c(Cl)c3)CC2)nn1)C1CCC(O)CC1
InChIInChI=1S/C30H40ClN5O3/c1-2-3-20(21-4-9-24(37)10-5-21)16-17-33-29-15-14-28(35-36-29)30(38)34-23-7-12-25(13-8-23)39-26-11-6-22(19-32)27(31)18-26/h6,11,14-15,18,20-21,23-25,37H,2-5,7-10,12-13,16-17H2,1H3,(H,33,36)(H,34,38)
InChIKeySZFSNFRXNDCQII-UHFFFAOYSA-N
MW554.14 g/mol
LogP5.89
Rot. Bonds11

About N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[3-(4-hydroxycyclohexyl)hexylamino]pyridazine-3-carboxamide

N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[3-(4-hydroxycyclohexyl)hexylamino]pyridazine-3-carboxamide (PubChem CID 176986246) has the molecular formula C30H40ClN5O3 and a molecular weight of 554.14 g/mol. Its IUPAC name is N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[3-(4-hydroxycyclohexyl)hexylamino]pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[3-(4-hydroxycyclohexyl)hexylamino]pyridazine-3-carboxamide
PubChem CID176986246
Molecular FormulaC30H40ClN5O3
Molecular Weight554.14 g/mol
Exact Mass553.28
IUPAC NameN-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[3-(4-hydroxycyclohexyl)hexylamino]pyridazine-3-carboxamide
SMILESCCCC(CCNc1ccc(C(=O)NC2CCC(Oc3ccc(C#N)c(Cl)c3)CC2)nn1)C1CCC(O)CC1
InChIInChI=1S/C30H40ClN5O3/c1-2-3-20(21-4-9-24(37)10-5-21)16-17-33-29-15-14-28(35-36-29)30(38)34-23-7-12-25(13-8-23)39-26-11-6-22(19-32)27(31)18-26/h6,11,14-15,18,20-21,23-25,37H,2-5,7-10,12-13,16-17H2,1H3,(H,33,36)(H,34,38)
InChIKeySZFSNFRXNDCQII-UHFFFAOYSA-N
XLogP5.89
TPSA120.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.14
LogP ≤ 55.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[3-(4-hydroxycyclohexyl)hexylamino]pyridazine-3-carboxamide?
The IUPAC name of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[3-(4-hydroxycyclohexyl)hexylamino]pyridazine-3-carboxamide (CID 176986246) is N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[3-(4-hydroxycyclohexyl)hexylamino]pyridazine-3-carboxamide.
What is the SMILES notation for N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[3-(4-hydroxycyclohexyl)hexylamino]pyridazine-3-carboxamide?
The canonical SMILES for N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[3-(4-hydroxycyclohexyl)hexylamino]pyridazine-3-carboxamide is CCCC(CCNc1ccc(C(=O)NC2CCC(Oc3ccc(C#N)c(Cl)c3)CC2)nn1)C1CCC(O)CC1.
What is the InChIKey of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[3-(4-hydroxycyclohexyl)hexylamino]pyridazine-3-carboxamide?
The InChIKey is SZFSNFRXNDCQII-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40ClN5O3/c1-2-3-20(21-4-9-24(37)10-5-21)16-17-33-29-15-14-28(35-36-29)30(38)34-23-7-12-25(13-8-23)39-26-11-6-22(19-32)27(31)18-26/h6,11,14-15,18,20-21,23-25,37H,2-5,7-10,12-13,16-17H2,1H3,(H,33,36)(H,34,38).
What are the key properties of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[3-(4-hydroxycyclohexyl)hexylamino]pyridazine-3-carboxamide?
N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[3-(4-hydroxycyclohexyl)hexylamino]pyridazine-3-carboxamide has a molecular weight of 554.14 g/mol, XLogP of 5.89, 11 rotatable bonds, 3 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-[3-(4-hydroxycyclohexyl)hexylamino]pyridazine-3-carboxamide is sourced from PubChem (CID 176986246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).