tert-butyl 2,2-difluoro-2-[3-methyl-1-(4-methylphenyl)sulfonylpyrazolo[4,5-b]pyridin-6-yl]acetate

C20H21F2N3O4S — CID 118105125

IUPACtert-butyl 2,2-difluoro-2-[3-methyl-1-(4-methylphenyl)sulfonylpyrazolo[4,5-b]pyridin-6-yl]acetate
SMILESCc1ccc(S(=O)(=O)n2nc(C)c3ncc(C(F)(F)C(=O)OC(C)(C)C)cc32)cc1
InChIInChI=1S/C20H21F2N3O4S/c1-12-6-8-15(9-7-12)30(27,28)25-16-10-14(11-23-17(16)13(2)24-25)20(21,22)18(26)29-19(3,4)5/h6-11H,1-5H3
InChIKeyFSDWJRLFZFPJBS-UHFFFAOYSA-N
MW437.47 g/mol
LogP3.72
Rot. Bonds4

About tert-butyl 2,2-difluoro-2-[3-methyl-1-(4-methylphenyl)sulfonylpyrazolo[4,5-b]pyridin-6-yl]acetate

tert-butyl 2,2-difluoro-2-[3-methyl-1-(4-methylphenyl)sulfonylpyrazolo[4,5-b]pyridin-6-yl]acetate (PubChem CID 118105125) has the molecular formula C20H21F2N3O4S and a molecular weight of 437.47 g/mol. Its IUPAC name is tert-butyl 2,2-difluoro-2-[3-methyl-1-(4-methylphenyl)sulfonylpyrazolo[4,5-b]pyridin-6-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2,2-difluoro-2-[3-methyl-1-(4-methylphenyl)sulfonylpyrazolo[4,5-b]pyridin-6-yl]acetate
PubChem CID118105125
Molecular FormulaC20H21F2N3O4S
Molecular Weight437.47 g/mol
Exact Mass437.12
IUPAC Nametert-butyl 2,2-difluoro-2-[3-methyl-1-(4-methylphenyl)sulfonylpyrazolo[4,5-b]pyridin-6-yl]acetate
SMILESCc1ccc(S(=O)(=O)n2nc(C)c3ncc(C(F)(F)C(=O)OC(C)(C)C)cc32)cc1
InChIInChI=1S/C20H21F2N3O4S/c1-12-6-8-15(9-7-12)30(27,28)25-16-10-14(11-23-17(16)13(2)24-25)20(21,22)18(26)29-19(3,4)5/h6-11H,1-5H3
InChIKeyFSDWJRLFZFPJBS-UHFFFAOYSA-N
XLogP3.72
TPSA91.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.47
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2,2-difluoro-2-[3-methyl-1-(4-methylphenyl)sulfonylpyrazolo[4,5-b]pyridin-6-yl]acetate with MolForge

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Related Compounds

2-[(8R)-8-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[4,3-b]indolizin-5-yl]acetic acid
CID 53321784
(R)-2-(7-(N,1-dimethyl-1H-pyrazole-4-sulfonamido)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl)acetic acid
CID 53325912
2-[(7R)-7-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[2,3-b]indolizin-10-yl]acetic acid
CID 45273637
2-[(7R)-7-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[3,4-b]indolizin-10-yl]acetic acid
CID 53316532
{7-[(4-Fluoro-benzenesulfonyl)-methyl-amino]-6,7,8,9-tetrahydro-pyrido[2,3-b]indolizin-10-yl}-acetic acid
CID 44469822
{7-[(4-Fluoro-benzenesulfonyl)-methyl-amino]-6,7,8,9-tetrahydro-pyrido[2,3-b]indolizin-10-yl}-acetic acid ethyl ester
CID 58259569
2-[7-[(4-Fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[3,4-b]indolizin-10-yl]acetic acid
CID 59471426
Ethyl 2-[6-cyano-2-methyl-3-[[1-[4-(trifluoromethyl)phenyl]sulfonylpyrrol-2-yl]methyl]indolizin-1-yl]acetate
CID 68857992
2-[1-(2-Fluorophenyl)sulfonyl-2-methylpyrrolo[3,2-c]pyridin-3-yl]acetic acid
CID 69373325
2-[1-(4-Fluorophenyl)sulfonyl-2-methylpyrrolo[3,2-c]pyridin-3-yl]acetic acid
CID 69398601
2,2-Difluoro-2-[1-[(2-fluoro-6-methylphenyl)methyl]-3-methylpyrazolo[4,5-b]pyridin-6-yl]acetic acid
CID 118215933
Tert-butyl 2,2-difluoro-2-[3-methyl-1-(4-methylphenyl)sulfinylpyrazolo[4,5-b]pyridin-6-yl]acetate
CID 137507778

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,2-difluoro-2-[3-methyl-1-(4-methylphenyl)sulfonylpyrazolo[4,5-b]pyridin-6-yl]acetate?
The IUPAC name of tert-butyl 2,2-difluoro-2-[3-methyl-1-(4-methylphenyl)sulfonylpyrazolo[4,5-b]pyridin-6-yl]acetate (CID 118105125) is tert-butyl 2,2-difluoro-2-[3-methyl-1-(4-methylphenyl)sulfonylpyrazolo[4,5-b]pyridin-6-yl]acetate.
What is the SMILES notation for tert-butyl 2,2-difluoro-2-[3-methyl-1-(4-methylphenyl)sulfonylpyrazolo[4,5-b]pyridin-6-yl]acetate?
The canonical SMILES for tert-butyl 2,2-difluoro-2-[3-methyl-1-(4-methylphenyl)sulfonylpyrazolo[4,5-b]pyridin-6-yl]acetate is Cc1ccc(S(=O)(=O)n2nc(C)c3ncc(C(F)(F)C(=O)OC(C)(C)C)cc32)cc1.
What is the InChIKey of tert-butyl 2,2-difluoro-2-[3-methyl-1-(4-methylphenyl)sulfonylpyrazolo[4,5-b]pyridin-6-yl]acetate?
The InChIKey is FSDWJRLFZFPJBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N3O4S/c1-12-6-8-15(9-7-12)30(27,28)25-16-10-14(11-23-17(16)13(2)24-25)20(21,22)18(26)29-19(3,4)5/h6-11H,1-5H3.
What are the key properties of tert-butyl 2,2-difluoro-2-[3-methyl-1-(4-methylphenyl)sulfonylpyrazolo[4,5-b]pyridin-6-yl]acetate?
tert-butyl 2,2-difluoro-2-[3-methyl-1-(4-methylphenyl)sulfonylpyrazolo[4,5-b]pyridin-6-yl]acetate has a molecular weight of 437.47 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,2-difluoro-2-[3-methyl-1-(4-methylphenyl)sulfonylpyrazolo[4,5-b]pyridin-6-yl]acetate is sourced from PubChem (CID 118105125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).