2-methyl-6-[4-[2-(4-methylsulfonylphenyl)-4-pyridinyl]-1-[(3R)-pyrrolidin-3-yl]pyrazol-3-yl]pyridine;hydrochloride

C25H26ClN5O2S — CID 139451622

IUPAC2-methyl-6-[4-[2-(4-methylsulfonylphenyl)-4-pyridinyl]-1-[(3R)-pyrrolidin-3-yl]pyrazol-3-yl]pyridine;hydrochloride
SMILESCc1cccc(-c2nn([C@@H]3CCNC3)cc2-c2ccnc(-c3ccc(S(C)(=O)=O)cc3)c2)n1.Cl
InChIInChI=1S/C25H25N5O2S.ClH/c1-17-4-3-5-23(28-17)25-22(16-30(29-25)20-11-12-26-15-20)19-10-13-27-24(14-19)18-6-8-21(9-7-18)33(2,31)32;/h3-10,13-14,16,20,26H,11-12,15H2,1-2H3;1H/t20-;/m1./s1
InChIKeyJZGYEJKLGYMVMM-VEIFNGETSA-N
MW496.04 g/mol
LogP4.34
Rot. Bonds5

About 2-methyl-6-[4-[2-(4-methylsulfonylphenyl)-4-pyridinyl]-1-[(3R)-pyrrolidin-3-yl]pyrazol-3-yl]pyridine;hydrochloride

2-methyl-6-[4-[2-(4-methylsulfonylphenyl)-4-pyridinyl]-1-[(3R)-pyrrolidin-3-yl]pyrazol-3-yl]pyridine;hydrochloride (PubChem CID 139451622) has the molecular formula C25H26ClN5O2S and a molecular weight of 496.04 g/mol. Its IUPAC name is 2-methyl-6-[4-[2-(4-methylsulfonylphenyl)-4-pyridinyl]-1-[(3R)-pyrrolidin-3-yl]pyrazol-3-yl]pyridine;hydrochloride.

Molecular Properties

Compound Name2-methyl-6-[4-[2-(4-methylsulfonylphenyl)-4-pyridinyl]-1-[(3R)-pyrrolidin-3-yl]pyrazol-3-yl]pyridine;hydrochloride
PubChem CID139451622
Molecular FormulaC25H26ClN5O2S
Molecular Weight496.04 g/mol
Exact Mass495.15
IUPAC Name2-methyl-6-[4-[2-(4-methylsulfonylphenyl)-4-pyridinyl]-1-[(3R)-pyrrolidin-3-yl]pyrazol-3-yl]pyridine;hydrochloride
SMILESCc1cccc(-c2nn([C@@H]3CCNC3)cc2-c2ccnc(-c3ccc(S(C)(=O)=O)cc3)c2)n1.Cl
InChIInChI=1S/C25H25N5O2S.ClH/c1-17-4-3-5-23(28-17)25-22(16-30(29-25)20-11-12-26-15-20)19-10-13-27-24(14-19)18-6-8-21(9-7-18)33(2,31)32;/h3-10,13-14,16,20,26H,11-12,15H2,1-2H3;1H/t20-;/m1./s1
InChIKeyJZGYEJKLGYMVMM-VEIFNGETSA-N
XLogP4.34
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.04
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-methyl-6-[4-[2-(4-methylsulfonylphenyl)-4-pyridinyl]-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]pyrazol-3-yl]pyridine
CID 139451628
4-(6-methyl-2-pyridinyl)-5-[2-(4-methylsulfonylphenyl)-4-pyridinyl]-2,3-diazatricyclo[5.2.1.02,6]deca-3,5-diene
CID 139418861
4-(6-methyl-2-pyridinyl)-5-[2-(4-methylsulfonylphenyl)-4-pyridinyl]-2,3-diazatricyclo[5.2.2.02,6]undeca-3,5-diene;2-(4-methylsulfonylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 158551384
9-(4-methylsulfonylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120719614
2-methyl-4-(4-methylsulfonylphenyl)-6-[(3S)-pyrrolidin-3-yl]pyrimidine
CID 95825585
(1R)-4-(6-methyl-2-pyridinyl)-3-[2-(4-methylsulfinylphenyl)-4-pyridinyl]-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene
CID 134439691
2-(1-cyclopropylpyrazol-3-yl)-3-[2-(4-methylsulfonylphenyl)-4-pyridinyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole
CID 146407897
2-(4-methylsulfonylphenyl)-4-pyrrolidin-2-ylpyridine;hydrochloride
CID 171687259
4-(4-bromo-3-methylphenyl)-3-methyl-1-pyrrolidin-3-ylpyrazole
CID 84604209
6-(6-methyl-2-pyridinyl)-5-(3-methylsulfonylphenyl)-2,3-dihydro-1H-imidazo[1,2-a]imidazole
CID 170340945
2-[4-[4-[3-(6-methyl-2-pyridinyl)-1-tritylpyrazol-4-yl]-2-pyridinyl]phenoxy]ethyl carbamate
CID 146546740
5-(4-methylsulfonylphenyl)-N-pyrrolidin-3-yl-1H-pyrazol-3-amine
CID 114697922

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[4-[2-(4-methylsulfonylphenyl)-4-pyridinyl]-1-[(3R)-pyrrolidin-3-yl]pyrazol-3-yl]pyridine;hydrochloride?
The IUPAC name of 2-methyl-6-[4-[2-(4-methylsulfonylphenyl)-4-pyridinyl]-1-[(3R)-pyrrolidin-3-yl]pyrazol-3-yl]pyridine;hydrochloride (CID 139451622) is 2-methyl-6-[4-[2-(4-methylsulfonylphenyl)-4-pyridinyl]-1-[(3R)-pyrrolidin-3-yl]pyrazol-3-yl]pyridine;hydrochloride.
What is the SMILES notation for 2-methyl-6-[4-[2-(4-methylsulfonylphenyl)-4-pyridinyl]-1-[(3R)-pyrrolidin-3-yl]pyrazol-3-yl]pyridine;hydrochloride?
The canonical SMILES for 2-methyl-6-[4-[2-(4-methylsulfonylphenyl)-4-pyridinyl]-1-[(3R)-pyrrolidin-3-yl]pyrazol-3-yl]pyridine;hydrochloride is Cc1cccc(-c2nn([C@@H]3CCNC3)cc2-c2ccnc(-c3ccc(S(C)(=O)=O)cc3)c2)n1.Cl.
What is the InChIKey of 2-methyl-6-[4-[2-(4-methylsulfonylphenyl)-4-pyridinyl]-1-[(3R)-pyrrolidin-3-yl]pyrazol-3-yl]pyridine;hydrochloride?
The InChIKey is JZGYEJKLGYMVMM-VEIFNGETSA-N. The full InChI is InChI=1S/C25H25N5O2S.ClH/c1-17-4-3-5-23(28-17)25-22(16-30(29-25)20-11-12-26-15-20)19-10-13-27-24(14-19)18-6-8-21(9-7-18)33(2,31)32;/h3-10,13-14,16,20,26H,11-12,15H2,1-2H3;1H/t20-;/m1./s1.
What are the key properties of 2-methyl-6-[4-[2-(4-methylsulfonylphenyl)-4-pyridinyl]-1-[(3R)-pyrrolidin-3-yl]pyrazol-3-yl]pyridine;hydrochloride?
2-methyl-6-[4-[2-(4-methylsulfonylphenyl)-4-pyridinyl]-1-[(3R)-pyrrolidin-3-yl]pyrazol-3-yl]pyridine;hydrochloride has a molecular weight of 496.04 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[4-[2-(4-methylsulfonylphenyl)-4-pyridinyl]-1-[(3R)-pyrrolidin-3-yl]pyrazol-3-yl]pyridine;hydrochloride is sourced from PubChem (CID 139451622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).