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

C26H27N5O4S2 — CID 139451628

IUPAC2-methyl-6-[4-[2-(4-methylsulfonylphenyl)-4-pyridinyl]-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]pyrazol-3-yl]pyridine
SMILESCc1cccc(-c2nn([C@@H]3CCN(S(C)(=O)=O)C3)cc2-c2ccnc(-c3ccc(S(C)(=O)=O)cc3)c2)n1
InChIInChI=1S/C26H27N5O4S2/c1-18-5-4-6-24(28-18)26-23(17-31(29-26)21-12-14-30(16-21)37(3,34)35)20-11-13-27-25(15-20)19-7-9-22(10-8-19)36(2,32)33/h4-11,13,15,17,21H,12,14,16H2,1-3H3/t21-/m1/s1
InChIKeyFIPIGPHWHYHQEG-OAQYLSRUSA-N
MW537.67 g/mol
LogP3.59
Rot. Bonds6

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

2-methyl-6-[4-[2-(4-methylsulfonylphenyl)-4-pyridinyl]-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]pyrazol-3-yl]pyridine (PubChem CID 139451628) has the molecular formula C26H27N5O4S2 and a molecular weight of 537.67 g/mol. Its IUPAC name is 2-methyl-6-[4-[2-(4-methylsulfonylphenyl)-4-pyridinyl]-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]pyrazol-3-yl]pyridine.

Molecular Properties

Compound Name2-methyl-6-[4-[2-(4-methylsulfonylphenyl)-4-pyridinyl]-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]pyrazol-3-yl]pyridine
PubChem CID139451628
Molecular FormulaC26H27N5O4S2
Molecular Weight537.67 g/mol
Exact Mass537.15
IUPAC Name2-methyl-6-[4-[2-(4-methylsulfonylphenyl)-4-pyridinyl]-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]pyrazol-3-yl]pyridine
SMILESCc1cccc(-c2nn([C@@H]3CCN(S(C)(=O)=O)C3)cc2-c2ccnc(-c3ccc(S(C)(=O)=O)cc3)c2)n1
InChIInChI=1S/C26H27N5O4S2/c1-18-5-4-6-24(28-18)26-23(17-31(29-26)21-12-14-30(16-21)37(3,34)35)20-11-13-27-25(15-20)19-7-9-22(10-8-19)36(2,32)33/h4-11,13,15,17,21H,12,14,16H2,1-3H3/t21-/m1/s1
InChIKeyFIPIGPHWHYHQEG-OAQYLSRUSA-N
XLogP3.59
TPSA115.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.67
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-methyl-6-[4-[2-(4-methylsulfonylphenyl)-4-pyridinyl]-1-[(3R)-pyrrolidin-3-yl]pyrazol-3-yl]pyridine;hydrochloride
CID 139451622
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
2-(1-cyclopropylpyrazol-3-yl)-3-[2-(4-methylsulfonylphenyl)-4-pyridinyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole
CID 146407897
(4-methylpiperazin-1-yl)-[2-[4-[3-(6-methyl-2-pyridinyl)-1-(oxan-2-yl)pyrazol-4-yl]-2-pyridinyl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]methanone
CID 170783930
4-[4-(4-fluorophenyl)imidazol-1-yl]-1-methylsulfonylpiperidine
CID 155674763
2-[4-[4-[3-(6-methyl-2-pyridinyl)-1-tritylpyrazol-4-yl]-2-pyridinyl]phenoxy]ethyl carbamate
CID 146546740
(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
3-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-4-(4-methylsulfonylphenyl)pyridine-2-carboxamide
CID 66898587
2-[[3-(6-cyclopropyl-2-pyridinyl)-4-[4-fluoro-3-(4-methylsulfonylphenyl)phenyl]pyrazol-1-yl]methoxy]ethyl-trimethylsilane
CID 69350562
1-[3-[3-(2-aminopyrimidin-4-yl)-1-tert-butylpyrazol-4-yl]phenyl]-3-(4-methylsulfonylphenyl)urea
CID 118319497
6-(6-methyl-2-pyridinyl)-5-(3-methylsulfonylphenyl)-2,3-dihydro-1H-imidazo[1,2-a]imidazole
CID 170340945

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[4-[2-(4-methylsulfonylphenyl)-4-pyridinyl]-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]pyrazol-3-yl]pyridine?
The IUPAC name of 2-methyl-6-[4-[2-(4-methylsulfonylphenyl)-4-pyridinyl]-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]pyrazol-3-yl]pyridine (CID 139451628) is 2-methyl-6-[4-[2-(4-methylsulfonylphenyl)-4-pyridinyl]-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]pyrazol-3-yl]pyridine.
What is the SMILES notation for 2-methyl-6-[4-[2-(4-methylsulfonylphenyl)-4-pyridinyl]-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]pyrazol-3-yl]pyridine?
The canonical SMILES for 2-methyl-6-[4-[2-(4-methylsulfonylphenyl)-4-pyridinyl]-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]pyrazol-3-yl]pyridine is Cc1cccc(-c2nn([C@@H]3CCN(S(C)(=O)=O)C3)cc2-c2ccnc(-c3ccc(S(C)(=O)=O)cc3)c2)n1.
What is the InChIKey of 2-methyl-6-[4-[2-(4-methylsulfonylphenyl)-4-pyridinyl]-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]pyrazol-3-yl]pyridine?
The InChIKey is FIPIGPHWHYHQEG-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H27N5O4S2/c1-18-5-4-6-24(28-18)26-23(17-31(29-26)21-12-14-30(16-21)37(3,34)35)20-11-13-27-25(15-20)19-7-9-22(10-8-19)36(2,32)33/h4-11,13,15,17,21H,12,14,16H2,1-3H3/t21-/m1/s1.
What are the key properties of 2-methyl-6-[4-[2-(4-methylsulfonylphenyl)-4-pyridinyl]-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]pyrazol-3-yl]pyridine?
2-methyl-6-[4-[2-(4-methylsulfonylphenyl)-4-pyridinyl]-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]pyrazol-3-yl]pyridine has a molecular weight of 537.67 g/mol, XLogP of 3.59, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[4-[2-(4-methylsulfonylphenyl)-4-pyridinyl]-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]pyrazol-3-yl]pyridine is sourced from PubChem (CID 139451628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).