N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-6-[4-(4-methylsulfonylphenoxy)piperidine-1-carbonyl]pyridazine-3-carboxamide

C31H34N6O5S — CID 66710569

IUPACN-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-6-[4-(4-methylsulfonylphenoxy)piperidine-1-carbonyl]pyridazine-3-carboxamide
SMILESCS(=O)(=O)c1ccc(OC2CCN(C(=O)c3ccc(C(=O)NC4CCN(Cc5ccc(C#N)cc5)CC4)nn3)CC2)cc1
InChIInChI=1S/C31H34N6O5S/c1-43(40,41)27-8-6-25(7-9-27)42-26-14-18-37(19-15-26)31(39)29-11-10-28(34-35-29)30(38)33-24-12-16-36(17-13-24)21-23-4-2-22(20-32)3-5-23/h2-11,24,26H,12-19,21H2,1H3,(H,33,38)
InChIKeyFFDTXEQOSUMYOS-UHFFFAOYSA-N
MW602.72 g/mol
LogP2.83
Rot. Bonds8

About N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-6-[4-(4-methylsulfonylphenoxy)piperidine-1-carbonyl]pyridazine-3-carboxamide

N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-6-[4-(4-methylsulfonylphenoxy)piperidine-1-carbonyl]pyridazine-3-carboxamide (PubChem CID 66710569) has the molecular formula C31H34N6O5S and a molecular weight of 602.72 g/mol. Its IUPAC name is N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-6-[4-(4-methylsulfonylphenoxy)piperidine-1-carbonyl]pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-6-[4-(4-methylsulfonylphenoxy)piperidine-1-carbonyl]pyridazine-3-carboxamide
PubChem CID66710569
Molecular FormulaC31H34N6O5S
Molecular Weight602.72 g/mol
Exact Mass602.23
IUPAC NameN-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-6-[4-(4-methylsulfonylphenoxy)piperidine-1-carbonyl]pyridazine-3-carboxamide
SMILESCS(=O)(=O)c1ccc(OC2CCN(C(=O)c3ccc(C(=O)NC4CCN(Cc5ccc(C#N)cc5)CC4)nn3)CC2)cc1
InChIInChI=1S/C31H34N6O5S/c1-43(40,41)27-8-6-25(7-9-27)42-26-14-18-37(19-15-26)31(39)29-11-10-28(34-35-29)30(38)33-24-12-16-36(17-13-24)21-23-4-2-22(20-32)3-5-23/h2-11,24,26H,12-19,21H2,1H3,(H,33,38)
InChIKeyFFDTXEQOSUMYOS-UHFFFAOYSA-N
XLogP2.83
TPSA145.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.72
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-6-[4-(4-methylsulfonylphenoxy)piperidine-1-carbonyl]pyridazine-3-carboxamide?
The IUPAC name of N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-6-[4-(4-methylsulfonylphenoxy)piperidine-1-carbonyl]pyridazine-3-carboxamide (CID 66710569) is N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-6-[4-(4-methylsulfonylphenoxy)piperidine-1-carbonyl]pyridazine-3-carboxamide.
What is the SMILES notation for N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-6-[4-(4-methylsulfonylphenoxy)piperidine-1-carbonyl]pyridazine-3-carboxamide?
The canonical SMILES for N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-6-[4-(4-methylsulfonylphenoxy)piperidine-1-carbonyl]pyridazine-3-carboxamide is CS(=O)(=O)c1ccc(OC2CCN(C(=O)c3ccc(C(=O)NC4CCN(Cc5ccc(C#N)cc5)CC4)nn3)CC2)cc1.
What is the InChIKey of N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-6-[4-(4-methylsulfonylphenoxy)piperidine-1-carbonyl]pyridazine-3-carboxamide?
The InChIKey is FFDTXEQOSUMYOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N6O5S/c1-43(40,41)27-8-6-25(7-9-27)42-26-14-18-37(19-15-26)31(39)29-11-10-28(34-35-29)30(38)33-24-12-16-36(17-13-24)21-23-4-2-22(20-32)3-5-23/h2-11,24,26H,12-19,21H2,1H3,(H,33,38).
What are the key properties of N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-6-[4-(4-methylsulfonylphenoxy)piperidine-1-carbonyl]pyridazine-3-carboxamide?
N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-6-[4-(4-methylsulfonylphenoxy)piperidine-1-carbonyl]pyridazine-3-carboxamide has a molecular weight of 602.72 g/mol, XLogP of 2.83, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-6-[4-(4-methylsulfonylphenoxy)piperidine-1-carbonyl]pyridazine-3-carboxamide is sourced from PubChem (CID 66710569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).