N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[(2S)-2-methylpiperazin-1-yl]pyridazine-3-carboxamide

C23H27ClN6O2 — CID 155218945

IUPACN-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[(2S)-2-methylpiperazin-1-yl]pyridazine-3-carboxamide
SMILESC[C@H]1CNCCN1c1ccc(C(=O)NC2CCC(Oc3ccc(C#N)c(Cl)c3)CC2)nn1
InChIInChI=1S/C23H27ClN6O2/c1-15-14-26-10-11-30(15)22-9-8-21(28-29-22)23(31)27-17-3-6-18(7-4-17)32-19-5-2-16(13-25)20(24)12-19/h2,5,8-9,12,15,17-18,26H,3-4,6-7,10-11,14H2,1H3,(H,27,31)/t15-,17?,18?/m0/s1
InChIKeyRNSNRUFCKRVSFA-ZLPCBKJTSA-N
MW454.96 g/mol
LogP2.92
Rot. Bonds5

About N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[(2S)-2-methylpiperazin-1-yl]pyridazine-3-carboxamide

N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[(2S)-2-methylpiperazin-1-yl]pyridazine-3-carboxamide (PubChem CID 155218945) has the molecular formula C23H27ClN6O2 and a molecular weight of 454.96 g/mol. Its IUPAC name is N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[(2S)-2-methylpiperazin-1-yl]pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[(2S)-2-methylpiperazin-1-yl]pyridazine-3-carboxamide
PubChem CID155218945
Molecular FormulaC23H27ClN6O2
Molecular Weight454.96 g/mol
Exact Mass454.19
IUPAC NameN-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[(2S)-2-methylpiperazin-1-yl]pyridazine-3-carboxamide
SMILESC[C@H]1CNCCN1c1ccc(C(=O)NC2CCC(Oc3ccc(C#N)c(Cl)c3)CC2)nn1
InChIInChI=1S/C23H27ClN6O2/c1-15-14-26-10-11-30(15)22-9-8-21(28-29-22)23(31)27-17-3-6-18(7-4-17)32-19-5-2-16(13-25)20(24)12-19/h2,5,8-9,12,15,17-18,26H,3-4,6-7,10-11,14H2,1H3,(H,27,31)/t15-,17?,18?/m0/s1
InChIKeyRNSNRUFCKRVSFA-ZLPCBKJTSA-N
XLogP2.92
TPSA103.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.96
LogP ≤ 52.92
H-Bond Donors ≤ 52
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-[(2S)-2-methylpiperazin-1-yl]pyridazine-3-carboxamide?
The IUPAC name of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[(2S)-2-methylpiperazin-1-yl]pyridazine-3-carboxamide (CID 155218945) is N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[(2S)-2-methylpiperazin-1-yl]pyridazine-3-carboxamide.
What is the SMILES notation for N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[(2S)-2-methylpiperazin-1-yl]pyridazine-3-carboxamide?
The canonical SMILES for N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[(2S)-2-methylpiperazin-1-yl]pyridazine-3-carboxamide is C[C@H]1CNCCN1c1ccc(C(=O)NC2CCC(Oc3ccc(C#N)c(Cl)c3)CC2)nn1.
What is the InChIKey of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[(2S)-2-methylpiperazin-1-yl]pyridazine-3-carboxamide?
The InChIKey is RNSNRUFCKRVSFA-ZLPCBKJTSA-N. The full InChI is InChI=1S/C23H27ClN6O2/c1-15-14-26-10-11-30(15)22-9-8-21(28-29-22)23(31)27-17-3-6-18(7-4-17)32-19-5-2-16(13-25)20(24)12-19/h2,5,8-9,12,15,17-18,26H,3-4,6-7,10-11,14H2,1H3,(H,27,31)/t15-,17?,18?/m0/s1.
What are the key properties of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[(2S)-2-methylpiperazin-1-yl]pyridazine-3-carboxamide?
N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[(2S)-2-methylpiperazin-1-yl]pyridazine-3-carboxamide has a molecular weight of 454.96 g/mol, XLogP of 2.92, 5 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-[(2S)-2-methylpiperazin-1-yl]pyridazine-3-carboxamide is sourced from PubChem (CID 155218945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).