4-[6-(aminomethyl)-3-pyridinyl]-1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]pentan-3-one;N-[[5-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-pyridinyl]methyl]methanesulfonamide

C43H48Cl2N8O4S — CID 159727918

IUPAC4-[6-(aminomethyl)-3-pyridinyl]-1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]pentan-3-one;N-[[5-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-pyridinyl]methyl]methanesulfonamide
SMILESCc1cc(CCC(=O)C(C)c2ccc(CN)nc2)n(-c2cccc(Cl)c2)n1.Cc1cc(CCC(=O)C(C)c2ccc(CNS(C)(=O)=O)nc2)n(-c2cccc(Cl)c2)n1
InChIInChI=1S/C22H25ClN4O3S.C21H23ClN4O/c1-15-11-21(27(26-15)20-6-4-5-18(23)12-20)9-10-22(28)16(2)17-7-8-19(24-13-17)14-25-31(3,29)30;1-14-10-20(26(25-14)19-5-3-4-17(22)11-19)8-9-21(27)15(2)16-6-7-18(12-23)24-13-16/h4-8,11-13,16,25H,9-10,14H2,1-3H3;3-7,10-11,13,15H,8-9,12,23H2,1-2H3
InChIKeyNAWDVNLRNAVYFW-UHFFFAOYSA-N
MW843.88 g/mol
LogP7.58
Rot. Bonds16

About 4-[6-(aminomethyl)-3-pyridinyl]-1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]pentan-3-one;N-[[5-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-pyridinyl]methyl]methanesulfonamide

4-[6-(aminomethyl)-3-pyridinyl]-1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]pentan-3-one;N-[[5-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-pyridinyl]methyl]methanesulfonamide (PubChem CID 159727918) has the molecular formula C43H48Cl2N8O4S and a molecular weight of 843.88 g/mol. Its IUPAC name is 4-[6-(aminomethyl)-3-pyridinyl]-1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]pentan-3-one;N-[[5-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-pyridinyl]methyl]methanesulfonamide.

Molecular Properties

Compound Name4-[6-(aminomethyl)-3-pyridinyl]-1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]pentan-3-one;N-[[5-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-pyridinyl]methyl]methanesulfonamide
PubChem CID159727918
Molecular FormulaC43H48Cl2N8O4S
Molecular Weight843.88 g/mol
Exact Mass842.29
IUPAC Name4-[6-(aminomethyl)-3-pyridinyl]-1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]pentan-3-one;N-[[5-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-pyridinyl]methyl]methanesulfonamide
SMILESCc1cc(CCC(=O)C(C)c2ccc(CN)nc2)n(-c2cccc(Cl)c2)n1.Cc1cc(CCC(=O)C(C)c2ccc(CNS(C)(=O)=O)nc2)n(-c2cccc(Cl)c2)n1
InChIInChI=1S/C22H25ClN4O3S.C21H23ClN4O/c1-15-11-21(27(26-15)20-6-4-5-18(23)12-20)9-10-22(28)16(2)17-7-8-19(24-13-17)14-25-31(3,29)30;1-14-10-20(26(25-14)19-5-3-4-17(22)11-19)8-9-21(27)15(2)16-6-7-18(12-23)24-13-16/h4-8,11-13,16,25H,9-10,14H2,1-3H3;3-7,10-11,13,15H,8-9,12,23H2,1-2H3
InChIKeyNAWDVNLRNAVYFW-UHFFFAOYSA-N
XLogP7.58
TPSA167.75 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500843.88
LogP ≤ 57.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 4-[6-(aminomethyl)-3-pyridinyl]-1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]pentan-3-one;N-[[5-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-pyridinyl]methyl]methanesulfonamide with MolForge

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Launch Full Analysis

Related Compounds

N-((1-(3-chlorophenyl)-3-(trifluoromethyl)-1H-pyrazol-5-yl)methyl)-2-(6-(methylsulfonamidomethyl)pyridin-3-yl)propanamide
CID 71238668
acetyl chloride;2-(5-amino-3-pyridinyl)-N-benzyl-5-chloropyrrolo[1,2-b]pyridazin-4-amine;1-[5-[4-(benzylamino)-5-chloropyrrolo[1,2-b]pyridazin-2-yl]-3-pyridinyl]propan-2-one
CID 159154916
[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;N-[5-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-3-fluoro-2-pyridinyl]methanesulfonamide;2-[5-fluoro-6-(methanesulfonamido)-3-pyridinyl]propanoic acid
CID 161208234
4-[6-(Aminomethyl)-3-pyridinyl]-1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]pentan-3-one
CID 159727919
N-[[5-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-pyridinyl]methyl]methanesulfonamide
CID 159727920

Frequently Asked Questions

What is the IUPAC name of 4-[6-(aminomethyl)-3-pyridinyl]-1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]pentan-3-one;N-[[5-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-pyridinyl]methyl]methanesulfonamide?
The IUPAC name of 4-[6-(aminomethyl)-3-pyridinyl]-1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]pentan-3-one;N-[[5-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-pyridinyl]methyl]methanesulfonamide (CID 159727918) is 4-[6-(aminomethyl)-3-pyridinyl]-1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]pentan-3-one;N-[[5-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-pyridinyl]methyl]methanesulfonamide.
What is the SMILES notation for 4-[6-(aminomethyl)-3-pyridinyl]-1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]pentan-3-one;N-[[5-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-pyridinyl]methyl]methanesulfonamide?
The canonical SMILES for 4-[6-(aminomethyl)-3-pyridinyl]-1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]pentan-3-one;N-[[5-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-pyridinyl]methyl]methanesulfonamide is Cc1cc(CCC(=O)C(C)c2ccc(CN)nc2)n(-c2cccc(Cl)c2)n1.Cc1cc(CCC(=O)C(C)c2ccc(CNS(C)(=O)=O)nc2)n(-c2cccc(Cl)c2)n1.
What is the InChIKey of 4-[6-(aminomethyl)-3-pyridinyl]-1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]pentan-3-one;N-[[5-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-pyridinyl]methyl]methanesulfonamide?
The InChIKey is NAWDVNLRNAVYFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O3S.C21H23ClN4O/c1-15-11-21(27(26-15)20-6-4-5-18(23)12-20)9-10-22(28)16(2)17-7-8-19(24-13-17)14-25-31(3,29)30;1-14-10-20(26(25-14)19-5-3-4-17(22)11-19)8-9-21(27)15(2)16-6-7-18(12-23)24-13-16/h4-8,11-13,16,25H,9-10,14H2,1-3H3;3-7,10-11,13,15H,8-9,12,23H2,1-2H3.
What are the key properties of 4-[6-(aminomethyl)-3-pyridinyl]-1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]pentan-3-one;N-[[5-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-pyridinyl]methyl]methanesulfonamide?
4-[6-(aminomethyl)-3-pyridinyl]-1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]pentan-3-one;N-[[5-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-pyridinyl]methyl]methanesulfonamide has a molecular weight of 843.88 g/mol, XLogP of 7.58, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(aminomethyl)-3-pyridinyl]-1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]pentan-3-one;N-[[5-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-pyridinyl]methyl]methanesulfonamide is sourced from PubChem (CID 159727918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).