N-[4-(3-chloro-4-cyano-2-methylphenoxy)cyclohexyl]-6-[4-(hydroxymethyl)-3,3-dimethylpiperidin-1-yl]pyridazine-3-carboxamide

C27H34ClN5O3 — CID 176985807

IUPACN-[4-(3-chloro-4-cyano-2-methylphenoxy)cyclohexyl]-6-[4-(hydroxymethyl)-3,3-dimethylpiperidin-1-yl]pyridazine-3-carboxamide
SMILESCc1c(OC2CCC(NC(=O)c3ccc(N4CCC(CO)C(C)(C)C4)nn3)CC2)ccc(C#N)c1Cl
InChIInChI=1S/C27H34ClN5O3/c1-17-23(10-4-18(14-29)25(17)28)36-21-7-5-20(6-8-21)30-26(35)22-9-11-24(32-31-22)33-13-12-19(15-34)27(2,3)16-33/h4,9-11,19-21,34H,5-8,12-13,15-16H2,1-3H3,(H,30,35)
InChIKeyLTSRXJBPPBQPIL-UHFFFAOYSA-N
MW512.05 g/mol
LogP4.27
Rot. Bonds6

About N-[4-(3-chloro-4-cyano-2-methylphenoxy)cyclohexyl]-6-[4-(hydroxymethyl)-3,3-dimethylpiperidin-1-yl]pyridazine-3-carboxamide

N-[4-(3-chloro-4-cyano-2-methylphenoxy)cyclohexyl]-6-[4-(hydroxymethyl)-3,3-dimethylpiperidin-1-yl]pyridazine-3-carboxamide (PubChem CID 176985807) has the molecular formula C27H34ClN5O3 and a molecular weight of 512.05 g/mol. Its IUPAC name is N-[4-(3-chloro-4-cyano-2-methylphenoxy)cyclohexyl]-6-[4-(hydroxymethyl)-3,3-dimethylpiperidin-1-yl]pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[4-(3-chloro-4-cyano-2-methylphenoxy)cyclohexyl]-6-[4-(hydroxymethyl)-3,3-dimethylpiperidin-1-yl]pyridazine-3-carboxamide
PubChem CID176985807
Molecular FormulaC27H34ClN5O3
Molecular Weight512.05 g/mol
Exact Mass511.24
IUPAC NameN-[4-(3-chloro-4-cyano-2-methylphenoxy)cyclohexyl]-6-[4-(hydroxymethyl)-3,3-dimethylpiperidin-1-yl]pyridazine-3-carboxamide
SMILESCc1c(OC2CCC(NC(=O)c3ccc(N4CCC(CO)C(C)(C)C4)nn3)CC2)ccc(C#N)c1Cl
InChIInChI=1S/C27H34ClN5O3/c1-17-23(10-4-18(14-29)25(17)28)36-21-7-5-20(6-8-21)30-26(35)22-9-11-24(32-31-22)33-13-12-19(15-34)27(2,3)16-33/h4,9-11,19-21,34H,5-8,12-13,15-16H2,1-3H3,(H,30,35)
InChIKeyLTSRXJBPPBQPIL-UHFFFAOYSA-N
XLogP4.27
TPSA111.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.05
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-cyano-2-methylphenoxy)cyclohexyl]-1-methyliodanuidylpyrazole-4-carboxamide
CID 176985540
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-(9-hydroxy-2-azaspiro[5.5]undecan-2-yl)pyridazine-3-carboxamide
CID 176986460
2-[4-[6-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyridazin-3-yl]piperazin-1-yl]acetic acid
CID 169195103
N-[4-(4-cyano-3-methoxyphenoxy)cyclohexyl]-6-[4-[(4-hydroxypiperidin-1-yl)methyl]piperidin-1-yl]pyridazine-3-carboxamide
CID 176986293
6-[4-[[4-[5-acetyl-3-[7-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]methyl]-3,3-dimethylpiperidin-1-yl]-N-[4-(4-cyano-2,3-dimethylphenoxy)cyclohexyl]pyridazine-3-carboxamide
CID 177132241
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
1-[6-[[4-(3-chloro-4-cyano-N-methylanilino)cyclohexyl]carbamoyl]pyridazin-3-yl]piperidine-4-carboxylic acid;ethane
CID 176554108

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-4-cyano-2-methylphenoxy)cyclohexyl]-6-[4-(hydroxymethyl)-3,3-dimethylpiperidin-1-yl]pyridazine-3-carboxamide?
The IUPAC name of N-[4-(3-chloro-4-cyano-2-methylphenoxy)cyclohexyl]-6-[4-(hydroxymethyl)-3,3-dimethylpiperidin-1-yl]pyridazine-3-carboxamide (CID 176985807) is N-[4-(3-chloro-4-cyano-2-methylphenoxy)cyclohexyl]-6-[4-(hydroxymethyl)-3,3-dimethylpiperidin-1-yl]pyridazine-3-carboxamide.
What is the SMILES notation for N-[4-(3-chloro-4-cyano-2-methylphenoxy)cyclohexyl]-6-[4-(hydroxymethyl)-3,3-dimethylpiperidin-1-yl]pyridazine-3-carboxamide?
The canonical SMILES for N-[4-(3-chloro-4-cyano-2-methylphenoxy)cyclohexyl]-6-[4-(hydroxymethyl)-3,3-dimethylpiperidin-1-yl]pyridazine-3-carboxamide is Cc1c(OC2CCC(NC(=O)c3ccc(N4CCC(CO)C(C)(C)C4)nn3)CC2)ccc(C#N)c1Cl.
What is the InChIKey of N-[4-(3-chloro-4-cyano-2-methylphenoxy)cyclohexyl]-6-[4-(hydroxymethyl)-3,3-dimethylpiperidin-1-yl]pyridazine-3-carboxamide?
The InChIKey is LTSRXJBPPBQPIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN5O3/c1-17-23(10-4-18(14-29)25(17)28)36-21-7-5-20(6-8-21)30-26(35)22-9-11-24(32-31-22)33-13-12-19(15-34)27(2,3)16-33/h4,9-11,19-21,34H,5-8,12-13,15-16H2,1-3H3,(H,30,35).
What are the key properties of N-[4-(3-chloro-4-cyano-2-methylphenoxy)cyclohexyl]-6-[4-(hydroxymethyl)-3,3-dimethylpiperidin-1-yl]pyridazine-3-carboxamide?
N-[4-(3-chloro-4-cyano-2-methylphenoxy)cyclohexyl]-6-[4-(hydroxymethyl)-3,3-dimethylpiperidin-1-yl]pyridazine-3-carboxamide has a molecular weight of 512.05 g/mol, XLogP of 4.27, 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-cyano-2-methylphenoxy)cyclohexyl]-6-[4-(hydroxymethyl)-3,3-dimethylpiperidin-1-yl]pyridazine-3-carboxamide is sourced from PubChem (CID 176985807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).