tert-butyl (3R)-3-[3-(6-methyl-2-pyridinyl)-4-[2-(4-methylsulfonylphenyl)-4-pyridinyl]pyrazol-1-yl]pyrrolidine-1-carboxylate;2-methyl-6-[4-[2-(4-methylsulfonylphenyl)-4-pyridinyl]-1-[(3R)-pyrrolidin-3-yl]pyrazol-3-yl]pyridine

C55H58N10O6S2 — CID 161194089

IUPACtert-butyl (3R)-3-[3-(6-methyl-2-pyridinyl)-4-[2-(4-methylsulfonylphenyl)-4-pyridinyl]pyrazol-1-yl]pyrrolidine-1-carboxylate;2-methyl-6-[4-[2-(4-methylsulfonylphenyl)-4-pyridinyl]-1-[(3R)-pyrrolidin-3-yl]pyrazol-3-yl]pyridine
SMILESCc1cccc(-c2nn([C@@H]3CCN(C(=O)OC(C)(C)C)C3)cc2-c2ccnc(-c3ccc(S(C)(=O)=O)cc3)c2)n1.Cc1cccc(-c2nn([C@@H]3CCNC3)cc2-c2ccnc(-c3ccc(S(C)(=O)=O)cc3)c2)n1
InChIInChI=1S/C30H33N5O4S.C25H25N5O2S/c1-20-7-6-8-26(32-20)28-25(19-35(33-28)23-14-16-34(18-23)29(36)39-30(2,3)4)22-13-15-31-27(17-22)21-9-11-24(12-10-21)40(5,37)38;1-17-4-3-5-23(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/h6-13,15,17,19,23H,14,16,18H2,1-5H3;3-10,13-14,16,20,26H,11-12,15H2,1-2H3/t23-;20-/m11/s1
InChIKeyUUCQZMRVYYDJLW-DAGFEUIFSA-N
MW1019.27 g/mol
LogP9.49
Rot. Bonds10

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

tert-butyl (3R)-3-[3-(6-methyl-2-pyridinyl)-4-[2-(4-methylsulfonylphenyl)-4-pyridinyl]pyrazol-1-yl]pyrrolidine-1-carboxylate;2-methyl-6-[4-[2-(4-methylsulfonylphenyl)-4-pyridinyl]-1-[(3R)-pyrrolidin-3-yl]pyrazol-3-yl]pyridine (PubChem CID 161194089) has the molecular formula C55H58N10O6S2 and a molecular weight of 1019.27 g/mol. Its IUPAC name is tert-butyl (3R)-3-[3-(6-methyl-2-pyridinyl)-4-[2-(4-methylsulfonylphenyl)-4-pyridinyl]pyrazol-1-yl]pyrrolidine-1-carboxylate;2-methyl-6-[4-[2-(4-methylsulfonylphenyl)-4-pyridinyl]-1-[(3R)-pyrrolidin-3-yl]pyrazol-3-yl]pyridine.

Molecular Properties

Compound Nametert-butyl (3R)-3-[3-(6-methyl-2-pyridinyl)-4-[2-(4-methylsulfonylphenyl)-4-pyridinyl]pyrazol-1-yl]pyrrolidine-1-carboxylate;2-methyl-6-[4-[2-(4-methylsulfonylphenyl)-4-pyridinyl]-1-[(3R)-pyrrolidin-3-yl]pyrazol-3-yl]pyridine
PubChem CID161194089
Molecular FormulaC55H58N10O6S2
Molecular Weight1019.27 g/mol
Exact Mass1018.40
IUPAC Nametert-butyl (3R)-3-[3-(6-methyl-2-pyridinyl)-4-[2-(4-methylsulfonylphenyl)-4-pyridinyl]pyrazol-1-yl]pyrrolidine-1-carboxylate;2-methyl-6-[4-[2-(4-methylsulfonylphenyl)-4-pyridinyl]-1-[(3R)-pyrrolidin-3-yl]pyrazol-3-yl]pyridine
SMILESCc1cccc(-c2nn([C@@H]3CCN(C(=O)OC(C)(C)C)C3)cc2-c2ccnc(-c3ccc(S(C)(=O)=O)cc3)c2)n1.Cc1cccc(-c2nn([C@@H]3CCNC3)cc2-c2ccnc(-c3ccc(S(C)(=O)=O)cc3)c2)n1
InChIInChI=1S/C30H33N5O4S.C25H25N5O2S/c1-20-7-6-8-26(32-20)28-25(19-35(33-28)23-14-16-34(18-23)29(36)39-30(2,3)4)22-13-15-31-27(17-22)21-9-11-24(12-10-21)40(5,37)38;1-17-4-3-5-23(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/h6-13,15,17,19,23H,14,16,18H2,1-5H3;3-10,13-14,16,20,26H,11-12,15H2,1-2H3/t23-;20-/m11/s1
InChIKeyUUCQZMRVYYDJLW-DAGFEUIFSA-N
XLogP9.49
TPSA197.05 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001019.27
LogP ≤ 59.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Analyze tert-butyl (3R)-3-[3-(6-methyl-2-pyridinyl)-4-[2-(4-methylsulfonylphenyl)-4-pyridinyl]pyrazol-1-yl]pyrrolidine-1-carboxylate;2-methyl-6-[4-[2-(4-methylsulfonylphenyl)-4-pyridinyl]-1-[(3R)-pyrrolidin-3-yl]pyrazol-3-yl]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[3-(6-methyl-2-pyridinyl)-4-[2-(4-methylsulfonylphenyl)-4-pyridinyl]pyrazol-1-yl]pyrrolidine-1-carboxylate;2-methyl-6-[4-[2-(4-methylsulfonylphenyl)-4-pyridinyl]-1-[(3R)-pyrrolidin-3-yl]pyrazol-3-yl]pyridine?
The IUPAC name of tert-butyl (3R)-3-[3-(6-methyl-2-pyridinyl)-4-[2-(4-methylsulfonylphenyl)-4-pyridinyl]pyrazol-1-yl]pyrrolidine-1-carboxylate;2-methyl-6-[4-[2-(4-methylsulfonylphenyl)-4-pyridinyl]-1-[(3R)-pyrrolidin-3-yl]pyrazol-3-yl]pyridine (CID 161194089) is tert-butyl (3R)-3-[3-(6-methyl-2-pyridinyl)-4-[2-(4-methylsulfonylphenyl)-4-pyridinyl]pyrazol-1-yl]pyrrolidine-1-carboxylate;2-methyl-6-[4-[2-(4-methylsulfonylphenyl)-4-pyridinyl]-1-[(3R)-pyrrolidin-3-yl]pyrazol-3-yl]pyridine.
What is the SMILES notation for tert-butyl (3R)-3-[3-(6-methyl-2-pyridinyl)-4-[2-(4-methylsulfonylphenyl)-4-pyridinyl]pyrazol-1-yl]pyrrolidine-1-carboxylate;2-methyl-6-[4-[2-(4-methylsulfonylphenyl)-4-pyridinyl]-1-[(3R)-pyrrolidin-3-yl]pyrazol-3-yl]pyridine?
The canonical SMILES for tert-butyl (3R)-3-[3-(6-methyl-2-pyridinyl)-4-[2-(4-methylsulfonylphenyl)-4-pyridinyl]pyrazol-1-yl]pyrrolidine-1-carboxylate;2-methyl-6-[4-[2-(4-methylsulfonylphenyl)-4-pyridinyl]-1-[(3R)-pyrrolidin-3-yl]pyrazol-3-yl]pyridine is Cc1cccc(-c2nn([C@@H]3CCN(C(=O)OC(C)(C)C)C3)cc2-c2ccnc(-c3ccc(S(C)(=O)=O)cc3)c2)n1.Cc1cccc(-c2nn([C@@H]3CCNC3)cc2-c2ccnc(-c3ccc(S(C)(=O)=O)cc3)c2)n1.
What is the InChIKey of tert-butyl (3R)-3-[3-(6-methyl-2-pyridinyl)-4-[2-(4-methylsulfonylphenyl)-4-pyridinyl]pyrazol-1-yl]pyrrolidine-1-carboxylate;2-methyl-6-[4-[2-(4-methylsulfonylphenyl)-4-pyridinyl]-1-[(3R)-pyrrolidin-3-yl]pyrazol-3-yl]pyridine?
The InChIKey is UUCQZMRVYYDJLW-DAGFEUIFSA-N. The full InChI is InChI=1S/C30H33N5O4S.C25H25N5O2S/c1-20-7-6-8-26(32-20)28-25(19-35(33-28)23-14-16-34(18-23)29(36)39-30(2,3)4)22-13-15-31-27(17-22)21-9-11-24(12-10-21)40(5,37)38;1-17-4-3-5-23(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/h6-13,15,17,19,23H,14,16,18H2,1-5H3;3-10,13-14,16,20,26H,11-12,15H2,1-2H3/t23-;20-/m11/s1.
What are the key properties of tert-butyl (3R)-3-[3-(6-methyl-2-pyridinyl)-4-[2-(4-methylsulfonylphenyl)-4-pyridinyl]pyrazol-1-yl]pyrrolidine-1-carboxylate;2-methyl-6-[4-[2-(4-methylsulfonylphenyl)-4-pyridinyl]-1-[(3R)-pyrrolidin-3-yl]pyrazol-3-yl]pyridine?
tert-butyl (3R)-3-[3-(6-methyl-2-pyridinyl)-4-[2-(4-methylsulfonylphenyl)-4-pyridinyl]pyrazol-1-yl]pyrrolidine-1-carboxylate;2-methyl-6-[4-[2-(4-methylsulfonylphenyl)-4-pyridinyl]-1-[(3R)-pyrrolidin-3-yl]pyrazol-3-yl]pyridine has a molecular weight of 1019.27 g/mol, XLogP of 9.49, 10 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[3-(6-methyl-2-pyridinyl)-4-[2-(4-methylsulfonylphenyl)-4-pyridinyl]pyrazol-1-yl]pyrrolidine-1-carboxylate;2-methyl-6-[4-[2-(4-methylsulfonylphenyl)-4-pyridinyl]-1-[(3R)-pyrrolidin-3-yl]pyrazol-3-yl]pyridine is sourced from PubChem (CID 161194089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).