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-carboxylic acid

C25H25F2N5O7S — CID 146500467

IUPAC5-[[(4S)-3-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-1,1-dioxo-1,3-thiazolidine-4-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylic acid
SMILESCOc1ccc(C2(C(=O)N3CS(=O)(=O)C[C@@H]3C(=O)Nc3ccc4c(cnn4C(=O)O)n3)CCC(F)(F)CC2)cc1
InChIInChI=1S/C25H25F2N5O7S/c1-39-16-4-2-15(3-5-16)24(8-10-25(26,27)11-9-24)22(34)31-14-40(37,38)13-19(31)21(33)30-20-7-6-18-17(29-20)12-28-32(18)23(35)36/h2-7,12,19H,8-11,13-14H2,1H3,(H,35,36)(H,29,30,33)/t19-/m1/s1
InChIKeyPDGAPAHZOWQNJU-LJQANCHMSA-N
MW577.57 g/mol
LogP2.63
Rot. Bonds5

About 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-carboxylic acid

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-carboxylic acid (PubChem CID 146500467) has the molecular formula C25H25F2N5O7S and a molecular weight of 577.57 g/mol. Its IUPAC name is 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-carboxylic acid.

Molecular Properties

Compound Name5-[[(4S)-3-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-1,1-dioxo-1,3-thiazolidine-4-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylic acid
PubChem CID146500467
Molecular FormulaC25H25F2N5O7S
Molecular Weight577.57 g/mol
Exact Mass577.14
IUPAC Name5-[[(4S)-3-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-1,1-dioxo-1,3-thiazolidine-4-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylic acid
SMILESCOc1ccc(C2(C(=O)N3CS(=O)(=O)C[C@@H]3C(=O)Nc3ccc4c(cnn4C(=O)O)n3)CCC(F)(F)CC2)cc1
InChIInChI=1S/C25H25F2N5O7S/c1-39-16-4-2-15(3-5-16)24(8-10-25(26,27)11-9-24)22(34)31-14-40(37,38)13-19(31)21(33)30-20-7-6-18-17(29-20)12-28-32(18)23(35)36/h2-7,12,19H,8-11,13-14H2,1H3,(H,35,36)(H,29,30,33)/t19-/m1/s1
InChIKeyPDGAPAHZOWQNJU-LJQANCHMSA-N
XLogP2.63
TPSA160.79 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.57
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 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-carboxylic acid?
The IUPAC name of 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-carboxylic acid (CID 146500467) is 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-carboxylic acid.
What is the SMILES notation for 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-carboxylic acid?
The canonical SMILES for 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-carboxylic acid is COc1ccc(C2(C(=O)N3CS(=O)(=O)C[C@@H]3C(=O)Nc3ccc4c(cnn4C(=O)O)n3)CCC(F)(F)CC2)cc1.
What is the InChIKey of 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-carboxylic acid?
The InChIKey is PDGAPAHZOWQNJU-LJQANCHMSA-N. The full InChI is InChI=1S/C25H25F2N5O7S/c1-39-16-4-2-15(3-5-16)24(8-10-25(26,27)11-9-24)22(34)31-14-40(37,38)13-19(31)21(33)30-20-7-6-18-17(29-20)12-28-32(18)23(35)36/h2-7,12,19H,8-11,13-14H2,1H3,(H,35,36)(H,29,30,33)/t19-/m1/s1.
What are the key properties of 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-carboxylic acid?
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-carboxylic acid has a molecular weight of 577.57 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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-carboxylic acid is sourced from PubChem (CID 146500467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).