5-[[(2R,4R)-1-[4,4-difluoro-1-(3-methoxyphenyl)cyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylic acid

C26H26F3N5O5 — CID 146500391

IUPAC5-[[(2R,4R)-1-[4,4-difluoro-1-(3-methoxyphenyl)cyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylic acid
SMILESCOc1cccc(C2(C(=O)N3C[C@H](F)C[C@@H]3C(=O)Nc3ccc4c(cnn4C(=O)O)n3)CCC(F)(F)CC2)c1
InChIInChI=1S/C26H26F3N5O5/c1-39-17-4-2-3-15(11-17)25(7-9-26(28,29)10-8-25)23(36)33-14-16(27)12-20(33)22(35)32-21-6-5-19-18(31-21)13-30-34(19)24(37)38/h2-6,11,13,16,20H,7-10,12,14H2,1H3,(H,37,38)(H,31,32,35)/t16-,20-/m1/s1
InChIKeyQYQXOJAALILHKD-OXQOHEQNSA-N
MW545.52 g/mol
LogP3.99
Rot. Bonds5

About 5-[[(2R,4R)-1-[4,4-difluoro-1-(3-methoxyphenyl)cyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylic acid

5-[[(2R,4R)-1-[4,4-difluoro-1-(3-methoxyphenyl)cyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylic acid (PubChem CID 146500391) has the molecular formula C26H26F3N5O5 and a molecular weight of 545.52 g/mol. Its IUPAC name is 5-[[(2R,4R)-1-[4,4-difluoro-1-(3-methoxyphenyl)cyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylic acid.

Molecular Properties

Compound Name5-[[(2R,4R)-1-[4,4-difluoro-1-(3-methoxyphenyl)cyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylic acid
PubChem CID146500391
Molecular FormulaC26H26F3N5O5
Molecular Weight545.52 g/mol
Exact Mass545.19
IUPAC Name5-[[(2R,4R)-1-[4,4-difluoro-1-(3-methoxyphenyl)cyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylic acid
SMILESCOc1cccc(C2(C(=O)N3C[C@H](F)C[C@@H]3C(=O)Nc3ccc4c(cnn4C(=O)O)n3)CCC(F)(F)CC2)c1
InChIInChI=1S/C26H26F3N5O5/c1-39-17-4-2-3-15(11-17)25(7-9-26(28,29)10-8-25)23(36)33-14-16(27)12-20(33)22(35)32-21-6-5-19-18(31-21)13-30-34(19)24(37)38/h2-6,11,13,16,20H,7-10,12,14H2,1H3,(H,37,38)(H,31,32,35)/t16-,20-/m1/s1
InChIKeyQYQXOJAALILHKD-OXQOHEQNSA-N
XLogP3.99
TPSA126.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.52
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[[(2R,4R)-1-[4,4-difluoro-1-(3-methoxyphenyl)cyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[(2R,4R)-1-[4,4-difluoro-1-(3-methoxyphenyl)cyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylic acid?
The IUPAC name of 5-[[(2R,4R)-1-[4,4-difluoro-1-(3-methoxyphenyl)cyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylic acid (CID 146500391) is 5-[[(2R,4R)-1-[4,4-difluoro-1-(3-methoxyphenyl)cyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylic acid.
What is the SMILES notation for 5-[[(2R,4R)-1-[4,4-difluoro-1-(3-methoxyphenyl)cyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylic acid?
The canonical SMILES for 5-[[(2R,4R)-1-[4,4-difluoro-1-(3-methoxyphenyl)cyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylic acid is COc1cccc(C2(C(=O)N3C[C@H](F)C[C@@H]3C(=O)Nc3ccc4c(cnn4C(=O)O)n3)CCC(F)(F)CC2)c1.
What is the InChIKey of 5-[[(2R,4R)-1-[4,4-difluoro-1-(3-methoxyphenyl)cyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylic acid?
The InChIKey is QYQXOJAALILHKD-OXQOHEQNSA-N. The full InChI is InChI=1S/C26H26F3N5O5/c1-39-17-4-2-3-15(11-17)25(7-9-26(28,29)10-8-25)23(36)33-14-16(27)12-20(33)22(35)32-21-6-5-19-18(31-21)13-30-34(19)24(37)38/h2-6,11,13,16,20H,7-10,12,14H2,1H3,(H,37,38)(H,31,32,35)/t16-,20-/m1/s1.
What are the key properties of 5-[[(2R,4R)-1-[4,4-difluoro-1-(3-methoxyphenyl)cyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylic acid?
5-[[(2R,4R)-1-[4,4-difluoro-1-(3-methoxyphenyl)cyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylic acid has a molecular weight of 545.52 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2R,4R)-1-[4,4-difluoro-1-(3-methoxyphenyl)cyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylic acid is sourced from PubChem (CID 146500391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).