N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[[4-[4-ethylsulfonyl-2-(1-methyl-6-oxo-3-pyridinyl)phenoxy]phenoxy]methyl]piperidin-1-yl]pyridazine-3-carboxamide

C44H45ClN6O7S — CID 171082219

IUPACN-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[[4-[4-ethylsulfonyl-2-(1-methyl-6-oxo-3-pyridinyl)phenoxy]phenoxy]methyl]piperidin-1-yl]pyridazine-3-carboxamide
SMILESCCS(=O)(=O)c1ccc(Oc2ccc(OCC3CCN(c4ccc(C(=O)NC5CCC(Oc6ccc(C#N)c(Cl)c6)CC5)nn4)CC3)cc2)c(-c2ccc(=O)n(C)c2)c1
InChIInChI=1S/C44H45ClN6O7S/c1-3-59(54,55)37-15-17-41(38(25-37)31-5-19-43(52)50(2)27-31)58-35-13-11-33(12-14-35)56-28-29-20-22-51(23-21-29)42-18-16-40(48-49-42)44(53)47-32-6-9-34(10-7-32)57-36-8-4-30(26-46)39(45)24-36/h4-5,8,11-19,24-25,27,29,32,34H,3,6-7,9-10,20-23,28H2,1-2H3,(H,47,53)
InChIKeyOBOXYZNEHWAEJL-UHFFFAOYSA-N
MW837.40 g/mol
LogP7.37
Rot. Bonds13

About N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[[4-[4-ethylsulfonyl-2-(1-methyl-6-oxo-3-pyridinyl)phenoxy]phenoxy]methyl]piperidin-1-yl]pyridazine-3-carboxamide

N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[[4-[4-ethylsulfonyl-2-(1-methyl-6-oxo-3-pyridinyl)phenoxy]phenoxy]methyl]piperidin-1-yl]pyridazine-3-carboxamide (PubChem CID 171082219) has the molecular formula C44H45ClN6O7S and a molecular weight of 837.40 g/mol. Its IUPAC name is N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[[4-[4-ethylsulfonyl-2-(1-methyl-6-oxo-3-pyridinyl)phenoxy]phenoxy]methyl]piperidin-1-yl]pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[[4-[4-ethylsulfonyl-2-(1-methyl-6-oxo-3-pyridinyl)phenoxy]phenoxy]methyl]piperidin-1-yl]pyridazine-3-carboxamide
PubChem CID171082219
Molecular FormulaC44H45ClN6O7S
Molecular Weight837.40 g/mol
Exact Mass836.28
IUPAC NameN-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[[4-[4-ethylsulfonyl-2-(1-methyl-6-oxo-3-pyridinyl)phenoxy]phenoxy]methyl]piperidin-1-yl]pyridazine-3-carboxamide
SMILESCCS(=O)(=O)c1ccc(Oc2ccc(OCC3CCN(c4ccc(C(=O)NC5CCC(Oc6ccc(C#N)c(Cl)c6)CC5)nn4)CC3)cc2)c(-c2ccc(=O)n(C)c2)c1
InChIInChI=1S/C44H45ClN6O7S/c1-3-59(54,55)37-15-17-41(38(25-37)31-5-19-43(52)50(2)27-31)58-35-13-11-33(12-14-35)56-28-29-20-22-51(23-21-29)42-18-16-40(48-49-42)44(53)47-32-6-9-34(10-7-32)57-36-8-4-30(26-46)39(45)24-36/h4-5,8,11-19,24-25,27,29,32,34H,3,6-7,9-10,20-23,28H2,1-2H3,(H,47,53)
InChIKeyOBOXYZNEHWAEJL-UHFFFAOYSA-N
XLogP7.37
TPSA165.74 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500837.40
LogP ≤ 57.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[[4-[4-ethylsulfonyl-2-(1-methyl-6-oxo-3-pyridinyl)phenoxy]phenoxy]methyl]piperidin-1-yl]pyridazine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[[4-[4-ethylsulfonyl-2-(1-methyl-6-oxo-3-pyridinyl)phenoxy]phenoxy]methyl]piperidin-1-yl]pyridazine-3-carboxamide?
The IUPAC name of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[[4-[4-ethylsulfonyl-2-(1-methyl-6-oxo-3-pyridinyl)phenoxy]phenoxy]methyl]piperidin-1-yl]pyridazine-3-carboxamide (CID 171082219) is N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[[4-[4-ethylsulfonyl-2-(1-methyl-6-oxo-3-pyridinyl)phenoxy]phenoxy]methyl]piperidin-1-yl]pyridazine-3-carboxamide.
What is the SMILES notation for N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[[4-[4-ethylsulfonyl-2-(1-methyl-6-oxo-3-pyridinyl)phenoxy]phenoxy]methyl]piperidin-1-yl]pyridazine-3-carboxamide?
The canonical SMILES for N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[[4-[4-ethylsulfonyl-2-(1-methyl-6-oxo-3-pyridinyl)phenoxy]phenoxy]methyl]piperidin-1-yl]pyridazine-3-carboxamide is CCS(=O)(=O)c1ccc(Oc2ccc(OCC3CCN(c4ccc(C(=O)NC5CCC(Oc6ccc(C#N)c(Cl)c6)CC5)nn4)CC3)cc2)c(-c2ccc(=O)n(C)c2)c1.
What is the InChIKey of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[[4-[4-ethylsulfonyl-2-(1-methyl-6-oxo-3-pyridinyl)phenoxy]phenoxy]methyl]piperidin-1-yl]pyridazine-3-carboxamide?
The InChIKey is OBOXYZNEHWAEJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H45ClN6O7S/c1-3-59(54,55)37-15-17-41(38(25-37)31-5-19-43(52)50(2)27-31)58-35-13-11-33(12-14-35)56-28-29-20-22-51(23-21-29)42-18-16-40(48-49-42)44(53)47-32-6-9-34(10-7-32)57-36-8-4-30(26-46)39(45)24-36/h4-5,8,11-19,24-25,27,29,32,34H,3,6-7,9-10,20-23,28H2,1-2H3,(H,47,53).
What are the key properties of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[[4-[4-ethylsulfonyl-2-(1-methyl-6-oxo-3-pyridinyl)phenoxy]phenoxy]methyl]piperidin-1-yl]pyridazine-3-carboxamide?
N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[[4-[4-ethylsulfonyl-2-(1-methyl-6-oxo-3-pyridinyl)phenoxy]phenoxy]methyl]piperidin-1-yl]pyridazine-3-carboxamide has a molecular weight of 837.40 g/mol, XLogP of 7.37, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[[4-[4-ethylsulfonyl-2-(1-methyl-6-oxo-3-pyridinyl)phenoxy]phenoxy]methyl]piperidin-1-yl]pyridazine-3-carboxamide is sourced from PubChem (CID 171082219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).