tert-butyl 4-[6-(4-fluorophenyl)-4-(1-methylpyrazol-3-yl)-3-pyridinyl]-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate

C26H31FN4O5S — CID 168965396

IUPACtert-butyl 4-[6-(4-fluorophenyl)-4-(1-methylpyrazol-3-yl)-3-pyridinyl]-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
SMILESCn1ccc(-c2cc(-c3ccc(F)cc3)ncc2C2CC(COS(C)(=O)=O)N(C(=O)OC(C)(C)C)C2)n1
InChIInChI=1S/C26H31FN4O5S/c1-26(2,3)36-25(32)31-15-18(12-20(31)16-35-37(5,33)34)22-14-28-24(17-6-8-19(27)9-7-17)13-21(22)23-10-11-30(4)29-23/h6-11,13-14,18,20H,12,15-16H2,1-5H3
InChIKeyBFTJCJWSRCTASV-UHFFFAOYSA-N
MW530.62 g/mol
LogP4.36
Rot. Bonds6

About tert-butyl 4-[6-(4-fluorophenyl)-4-(1-methylpyrazol-3-yl)-3-pyridinyl]-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate

tert-butyl 4-[6-(4-fluorophenyl)-4-(1-methylpyrazol-3-yl)-3-pyridinyl]-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate (PubChem CID 168965396) has the molecular formula C26H31FN4O5S and a molecular weight of 530.62 g/mol. Its IUPAC name is tert-butyl 4-[6-(4-fluorophenyl)-4-(1-methylpyrazol-3-yl)-3-pyridinyl]-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-(4-fluorophenyl)-4-(1-methylpyrazol-3-yl)-3-pyridinyl]-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
PubChem CID168965396
Molecular FormulaC26H31FN4O5S
Molecular Weight530.62 g/mol
Exact Mass530.20
IUPAC Nametert-butyl 4-[6-(4-fluorophenyl)-4-(1-methylpyrazol-3-yl)-3-pyridinyl]-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
SMILESCn1ccc(-c2cc(-c3ccc(F)cc3)ncc2C2CC(COS(C)(=O)=O)N(C(=O)OC(C)(C)C)C2)n1
InChIInChI=1S/C26H31FN4O5S/c1-26(2,3)36-25(32)31-15-18(12-20(31)16-35-37(5,33)34)22-14-28-24(17-6-8-19(27)9-7-17)13-21(22)23-10-11-30(4)29-23/h6-11,13-14,18,20H,12,15-16H2,1-5H3
InChIKeyBFTJCJWSRCTASV-UHFFFAOYSA-N
XLogP4.36
TPSA103.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.62
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[(4-fluorophenyl)methyl]-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
CID 126676776
tert-butyl 4-[6-(4-fluorophenyl)-4-(1-methylpyrazol-3-yl)-3-pyridinyl]piperazine-1-carboxylate
CID 168964916
2-(4-fluorophenyl)-4-(1-methylpyrazol-3-yl)-5-(5-methylpyrrolidin-3-yl)pyridine
CID 168965117
tert-butyl 3-[3-(4-fluorophenyl)-5-(1-methylpyrazol-3-yl)pyrazol-1-yl]pyrrolidine-1-carboxylate
CID 168964989
tert-butyl (2R,4S)-4-methylsulfonyloxy-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
CID 86629965
tert-butyl 4-methyl-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
CID 118404564
tert-butyl (2S,4S)-4-(2-fluorophenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 177390217
tert-butyl (2S,4R)-2-(methylsulfonyloxymethyl)-4-tritylsulfanylpyrrolidine-1-carboxylate
CID 11353416
tert-butyl 3-[4-(1-methylpyrazol-3-yl)-6-(3-oxocyclopentyl)-3-pyridinyl]pyrrolidine-1-carboxylate
CID 168964925
tert-butyl 4-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
CID 144936829
tert-butyl (4S)-4-(3,5-difluorophenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 139293916
tert-butyl (1R,4S,6R)-4-[2-[(5-fluoro-2-pyridinyl)oxy]ethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 66742551

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-(4-fluorophenyl)-4-(1-methylpyrazol-3-yl)-3-pyridinyl]-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-(4-fluorophenyl)-4-(1-methylpyrazol-3-yl)-3-pyridinyl]-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate (CID 168965396) is tert-butyl 4-[6-(4-fluorophenyl)-4-(1-methylpyrazol-3-yl)-3-pyridinyl]-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-(4-fluorophenyl)-4-(1-methylpyrazol-3-yl)-3-pyridinyl]-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-(4-fluorophenyl)-4-(1-methylpyrazol-3-yl)-3-pyridinyl]-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate is Cn1ccc(-c2cc(-c3ccc(F)cc3)ncc2C2CC(COS(C)(=O)=O)N(C(=O)OC(C)(C)C)C2)n1.
What is the InChIKey of tert-butyl 4-[6-(4-fluorophenyl)-4-(1-methylpyrazol-3-yl)-3-pyridinyl]-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is BFTJCJWSRCTASV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN4O5S/c1-26(2,3)36-25(32)31-15-18(12-20(31)16-35-37(5,33)34)22-14-28-24(17-6-8-19(27)9-7-17)13-21(22)23-10-11-30(4)29-23/h6-11,13-14,18,20H,12,15-16H2,1-5H3.
What are the key properties of tert-butyl 4-[6-(4-fluorophenyl)-4-(1-methylpyrazol-3-yl)-3-pyridinyl]-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate?
tert-butyl 4-[6-(4-fluorophenyl)-4-(1-methylpyrazol-3-yl)-3-pyridinyl]-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 530.62 g/mol, XLogP of 4.36, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-(4-fluorophenyl)-4-(1-methylpyrazol-3-yl)-3-pyridinyl]-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 168965396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).