tert-butyl 5-[[(4S)-3-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-1,1-dioxo-1,3-thiazolidine-4-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate

C29H33F2N5O7S — CID 142504334

IUPACtert-butyl 5-[[(4S)-3-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-1,1-dioxo-1,3-thiazolidine-4-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate
SMILESCOc1ccc(C2(C(=O)N3CS(=O)(=O)C[C@@H]3C(=O)Nc3ccc4c(cnn4C(=O)OC(C)(C)C)n3)CCC(F)(F)CC2)cc1
InChIInChI=1S/C29H33F2N5O7S/c1-27(2,3)43-26(39)36-21-9-10-23(33-20(21)15-32-36)34-24(37)22-16-44(40,41)17-35(22)25(38)28(11-13-29(30,31)14-12-28)18-5-7-19(42-4)8-6-18/h5-10,15,22H,11-14,16-17H2,1-4H3,(H,33,34,37)/t22-/m1/s1
InChIKeyOMNHMQARCWXQMB-JOCHJYFZSA-N
MW633.67 g/mol
LogP3.89
Rot. Bonds5

About tert-butyl 5-[[(4S)-3-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-1,1-dioxo-1,3-thiazolidine-4-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate

tert-butyl 5-[[(4S)-3-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-1,1-dioxo-1,3-thiazolidine-4-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate (PubChem CID 142504334) has the molecular formula C29H33F2N5O7S and a molecular weight of 633.67 g/mol. Its IUPAC name is tert-butyl 5-[[(4S)-3-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-1,1-dioxo-1,3-thiazolidine-4-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[[(4S)-3-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-1,1-dioxo-1,3-thiazolidine-4-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate
PubChem CID142504334
Molecular FormulaC29H33F2N5O7S
Molecular Weight633.67 g/mol
Exact Mass633.21
IUPAC Nametert-butyl 5-[[(4S)-3-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-1,1-dioxo-1,3-thiazolidine-4-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate
SMILESCOc1ccc(C2(C(=O)N3CS(=O)(=O)C[C@@H]3C(=O)Nc3ccc4c(cnn4C(=O)OC(C)(C)C)n3)CCC(F)(F)CC2)cc1
InChIInChI=1S/C29H33F2N5O7S/c1-27(2,3)43-26(39)36-21-9-10-23(33-20(21)15-32-36)34-24(37)22-16-44(40,41)17-35(22)25(38)28(11-13-29(30,31)14-12-28)18-5-7-19(42-4)8-6-18/h5-10,15,22H,11-14,16-17H2,1-4H3,(H,33,34,37)/t22-/m1/s1
InChIKeyOMNHMQARCWXQMB-JOCHJYFZSA-N
XLogP3.89
TPSA149.79 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.67
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[(4S)-3-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-1,1-dioxo-1,3-thiazolidine-4-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 5-[[(4S)-3-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-1,1-dioxo-1,3-thiazolidine-4-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate (CID 142504334) is tert-butyl 5-[[(4S)-3-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-1,1-dioxo-1,3-thiazolidine-4-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[[(4S)-3-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-1,1-dioxo-1,3-thiazolidine-4-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 5-[[(4S)-3-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-1,1-dioxo-1,3-thiazolidine-4-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate is COc1ccc(C2(C(=O)N3CS(=O)(=O)C[C@@H]3C(=O)Nc3ccc4c(cnn4C(=O)OC(C)(C)C)n3)CCC(F)(F)CC2)cc1.
What is the InChIKey of tert-butyl 5-[[(4S)-3-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-1,1-dioxo-1,3-thiazolidine-4-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate?
The InChIKey is OMNHMQARCWXQMB-JOCHJYFZSA-N. The full InChI is InChI=1S/C29H33F2N5O7S/c1-27(2,3)43-26(39)36-21-9-10-23(33-20(21)15-32-36)34-24(37)22-16-44(40,41)17-35(22)25(38)28(11-13-29(30,31)14-12-28)18-5-7-19(42-4)8-6-18/h5-10,15,22H,11-14,16-17H2,1-4H3,(H,33,34,37)/t22-/m1/s1.
What are the key properties of tert-butyl 5-[[(4S)-3-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-1,1-dioxo-1,3-thiazolidine-4-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate?
tert-butyl 5-[[(4S)-3-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-1,1-dioxo-1,3-thiazolidine-4-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate has a molecular weight of 633.67 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[[(4S)-3-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-1,1-dioxo-1,3-thiazolidine-4-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate is sourced from PubChem (CID 142504334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).