tert-butyl 3-[5-[1-(dimethylsulfamoyl)-3-(6-methyl-2-pyridinyl)pyrazol-4-yl]-2-fluorophenyl]pyrrole-1-carboxylate

C26H28FN5O4S — CID 69350525

IUPACtert-butyl 3-[5-[1-(dimethylsulfamoyl)-3-(6-methyl-2-pyridinyl)pyrazol-4-yl]-2-fluorophenyl]pyrrole-1-carboxylate
SMILESCc1cccc(-c2nn(S(=O)(=O)N(C)C)cc2-c2ccc(F)c(-c3ccn(C(=O)OC(C)(C)C)c3)c2)n1
InChIInChI=1S/C26H28FN5O4S/c1-17-8-7-9-23(28-17)24-21(16-32(29-24)37(34,35)30(5)6)18-10-11-22(27)20(14-18)19-12-13-31(15-19)25(33)36-26(2,3)4/h7-16H,1-6H3
InChIKeyVAJIDVXRJMVQBS-UHFFFAOYSA-N
MW525.61 g/mol
LogP4.97
Rot. Bonds5

About tert-butyl 3-[5-[1-(dimethylsulfamoyl)-3-(6-methyl-2-pyridinyl)pyrazol-4-yl]-2-fluorophenyl]pyrrole-1-carboxylate

tert-butyl 3-[5-[1-(dimethylsulfamoyl)-3-(6-methyl-2-pyridinyl)pyrazol-4-yl]-2-fluorophenyl]pyrrole-1-carboxylate (PubChem CID 69350525) has the molecular formula C26H28FN5O4S and a molecular weight of 525.61 g/mol. Its IUPAC name is tert-butyl 3-[5-[1-(dimethylsulfamoyl)-3-(6-methyl-2-pyridinyl)pyrazol-4-yl]-2-fluorophenyl]pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[5-[1-(dimethylsulfamoyl)-3-(6-methyl-2-pyridinyl)pyrazol-4-yl]-2-fluorophenyl]pyrrole-1-carboxylate
PubChem CID69350525
Molecular FormulaC26H28FN5O4S
Molecular Weight525.61 g/mol
Exact Mass525.18
IUPAC Nametert-butyl 3-[5-[1-(dimethylsulfamoyl)-3-(6-methyl-2-pyridinyl)pyrazol-4-yl]-2-fluorophenyl]pyrrole-1-carboxylate
SMILESCc1cccc(-c2nn(S(=O)(=O)N(C)C)cc2-c2ccc(F)c(-c3ccn(C(=O)OC(C)(C)C)c3)c2)n1
InChIInChI=1S/C26H28FN5O4S/c1-17-8-7-9-23(28-17)24-21(16-32(29-24)37(34,35)30(5)6)18-10-11-22(27)20(14-18)19-12-13-31(15-19)25(33)36-26(2,3)4/h7-16H,1-6H3
InChIKeyVAJIDVXRJMVQBS-UHFFFAOYSA-N
XLogP4.97
TPSA99.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.61
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

US10640498, Example 62
CID 130356704
US10023570, Example 290
CID 124200006
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Tert-butyl 4-[6-(4-fluorophenyl)pyrazolo[1,5-a]pyridin-3-yl]piperazine-1-carboxylate
CID 168264211
Tert-butyl 4-[6-(3-fluorophenyl)pyrazolo[1,5-a]pyridin-3-yl]piperazine-1-carboxylate
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Tert-butyl 3-[4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-2-pyridinyl]azetidine-1-carboxylate
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CID 29021911
4-methyl-3-(3-{1-[2-(3-methyl-1H-pyrazol-1-yl)ethyl]-1H-pyrazol-3-yl}phenyl)pyridine
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(5S)-3-[3-fluoro-4-(4-pyridin-2-ylpyrazol-1-yl)phenyl]-5-[(4-methylpiperazin-1-yl)methyl]-1,3-oxazolidin-2-one
CID 127038123
(5S)-5-[(4-ethylpiperazin-1-yl)methyl]-3-[3-fluoro-4-(4-pyridin-2-ylpyrazol-1-yl)phenyl]-1,3-oxazolidin-2-one
CID 127038124
(5R)-5-[(dimethylsulfamoylamino)methyl]-3-[3-fluoro-4-(4-pyridin-2-ylpyrazol-1-yl)phenyl]-2-oxo-1,3-oxazolidine
CID 127042349

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-[1-(dimethylsulfamoyl)-3-(6-methyl-2-pyridinyl)pyrazol-4-yl]-2-fluorophenyl]pyrrole-1-carboxylate?
The IUPAC name of tert-butyl 3-[5-[1-(dimethylsulfamoyl)-3-(6-methyl-2-pyridinyl)pyrazol-4-yl]-2-fluorophenyl]pyrrole-1-carboxylate (CID 69350525) is tert-butyl 3-[5-[1-(dimethylsulfamoyl)-3-(6-methyl-2-pyridinyl)pyrazol-4-yl]-2-fluorophenyl]pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[5-[1-(dimethylsulfamoyl)-3-(6-methyl-2-pyridinyl)pyrazol-4-yl]-2-fluorophenyl]pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[5-[1-(dimethylsulfamoyl)-3-(6-methyl-2-pyridinyl)pyrazol-4-yl]-2-fluorophenyl]pyrrole-1-carboxylate is Cc1cccc(-c2nn(S(=O)(=O)N(C)C)cc2-c2ccc(F)c(-c3ccn(C(=O)OC(C)(C)C)c3)c2)n1.
What is the InChIKey of tert-butyl 3-[5-[1-(dimethylsulfamoyl)-3-(6-methyl-2-pyridinyl)pyrazol-4-yl]-2-fluorophenyl]pyrrole-1-carboxylate?
The InChIKey is VAJIDVXRJMVQBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O4S/c1-17-8-7-9-23(28-17)24-21(16-32(29-24)37(34,35)30(5)6)18-10-11-22(27)20(14-18)19-12-13-31(15-19)25(33)36-26(2,3)4/h7-16H,1-6H3.
What are the key properties of tert-butyl 3-[5-[1-(dimethylsulfamoyl)-3-(6-methyl-2-pyridinyl)pyrazol-4-yl]-2-fluorophenyl]pyrrole-1-carboxylate?
tert-butyl 3-[5-[1-(dimethylsulfamoyl)-3-(6-methyl-2-pyridinyl)pyrazol-4-yl]-2-fluorophenyl]pyrrole-1-carboxylate has a molecular weight of 525.61 g/mol, XLogP of 4.97, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[5-[1-(dimethylsulfamoyl)-3-(6-methyl-2-pyridinyl)pyrazol-4-yl]-2-fluorophenyl]pyrrole-1-carboxylate is sourced from PubChem (CID 69350525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).