N-[4-(3-chloro-4-cyanophenoxy)-4-iodocyclohexyl]-6-[4-(hydroxymethyl)piperidin-1-yl]pyridazine-3-carboxamide

C24H27ClIN5O3 — CID 170412569

IUPACN-[4-(3-chloro-4-cyanophenoxy)-4-iodocyclohexyl]-6-[4-(hydroxymethyl)piperidin-1-yl]pyridazine-3-carboxamide
SMILESN#Cc1ccc(OC2(I)CCC(NC(=O)c3ccc(N4CCC(CO)CC4)nn3)CC2)cc1Cl
InChIInChI=1S/C24H27ClIN5O3/c25-20-13-19(2-1-17(20)14-27)34-24(26)9-5-18(6-10-24)28-23(33)21-3-4-22(30-29-21)31-11-7-16(15-32)8-12-31/h1-4,13,16,18,32H,5-12,15H2,(H,28,33)
InChIKeyKBWJWWLLVKTFLQ-UHFFFAOYSA-N
MW595.87 g/mol
LogP4.09
Rot. Bonds6

About N-[4-(3-chloro-4-cyanophenoxy)-4-iodocyclohexyl]-6-[4-(hydroxymethyl)piperidin-1-yl]pyridazine-3-carboxamide

N-[4-(3-chloro-4-cyanophenoxy)-4-iodocyclohexyl]-6-[4-(hydroxymethyl)piperidin-1-yl]pyridazine-3-carboxamide (PubChem CID 170412569) has the molecular formula C24H27ClIN5O3 and a molecular weight of 595.87 g/mol. Its IUPAC name is N-[4-(3-chloro-4-cyanophenoxy)-4-iodocyclohexyl]-6-[4-(hydroxymethyl)piperidin-1-yl]pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[4-(3-chloro-4-cyanophenoxy)-4-iodocyclohexyl]-6-[4-(hydroxymethyl)piperidin-1-yl]pyridazine-3-carboxamide
PubChem CID170412569
Molecular FormulaC24H27ClIN5O3
Molecular Weight595.87 g/mol
Exact Mass595.08
IUPAC NameN-[4-(3-chloro-4-cyanophenoxy)-4-iodocyclohexyl]-6-[4-(hydroxymethyl)piperidin-1-yl]pyridazine-3-carboxamide
SMILESN#Cc1ccc(OC2(I)CCC(NC(=O)c3ccc(N4CCC(CO)CC4)nn3)CC2)cc1Cl
InChIInChI=1S/C24H27ClIN5O3/c25-20-13-19(2-1-17(20)14-27)34-24(26)9-5-18(6-10-24)28-23(33)21-3-4-22(30-29-21)31-11-7-16(15-32)8-12-31/h1-4,13,16,18,32H,5-12,15H2,(H,28,33)
InChIKeyKBWJWWLLVKTFLQ-UHFFFAOYSA-N
XLogP4.09
TPSA111.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.87
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

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-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-[4-(hydroxymethyl)piperidin-1-yl]pyridine-3-carboxamide
CID 134414273
N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-(3-oxocyclohexyl)oxypiperidin-1-yl]pyridazine-3-carboxamide
CID 176985603
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-ethenylsulfonylpiperazin-1-yl)pyridazine-3-carboxamide
CID 171714051
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-cyanophenyl)methylamino]cyclohexyl]-6-[4-(6-oxohexyl)piperidin-1-yl]pyridazine-3-carboxamide
CID 176554176

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-4-cyanophenoxy)-4-iodocyclohexyl]-6-[4-(hydroxymethyl)piperidin-1-yl]pyridazine-3-carboxamide?
The IUPAC name of N-[4-(3-chloro-4-cyanophenoxy)-4-iodocyclohexyl]-6-[4-(hydroxymethyl)piperidin-1-yl]pyridazine-3-carboxamide (CID 170412569) is N-[4-(3-chloro-4-cyanophenoxy)-4-iodocyclohexyl]-6-[4-(hydroxymethyl)piperidin-1-yl]pyridazine-3-carboxamide.
What is the SMILES notation for N-[4-(3-chloro-4-cyanophenoxy)-4-iodocyclohexyl]-6-[4-(hydroxymethyl)piperidin-1-yl]pyridazine-3-carboxamide?
The canonical SMILES for N-[4-(3-chloro-4-cyanophenoxy)-4-iodocyclohexyl]-6-[4-(hydroxymethyl)piperidin-1-yl]pyridazine-3-carboxamide is N#Cc1ccc(OC2(I)CCC(NC(=O)c3ccc(N4CCC(CO)CC4)nn3)CC2)cc1Cl.
What is the InChIKey of N-[4-(3-chloro-4-cyanophenoxy)-4-iodocyclohexyl]-6-[4-(hydroxymethyl)piperidin-1-yl]pyridazine-3-carboxamide?
The InChIKey is KBWJWWLLVKTFLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClIN5O3/c25-20-13-19(2-1-17(20)14-27)34-24(26)9-5-18(6-10-24)28-23(33)21-3-4-22(30-29-21)31-11-7-16(15-32)8-12-31/h1-4,13,16,18,32H,5-12,15H2,(H,28,33).
What are the key properties of N-[4-(3-chloro-4-cyanophenoxy)-4-iodocyclohexyl]-6-[4-(hydroxymethyl)piperidin-1-yl]pyridazine-3-carboxamide?
N-[4-(3-chloro-4-cyanophenoxy)-4-iodocyclohexyl]-6-[4-(hydroxymethyl)piperidin-1-yl]pyridazine-3-carboxamide has a molecular weight of 595.87 g/mol, XLogP of 4.09, 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)-4-iodocyclohexyl]-6-[4-(hydroxymethyl)piperidin-1-yl]pyridazine-3-carboxamide is sourced from PubChem (CID 170412569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).