5-[[(2R,4R)-4-fluoro-1-[1-(4-phenylmethoxycarbonylphenyl)cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylic acid

C33H32FN5O6 — CID 146500294

IUPAC5-[[(2R,4R)-4-fluoro-1-[1-(4-phenylmethoxycarbonylphenyl)cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylic acid
SMILESO=C(OCc1ccccc1)c1ccc(C2(C(=O)N3C[C@H](F)C[C@@H]3C(=O)Nc3ccc4c(cnn4C(=O)O)n3)CCCCC2)cc1
InChIInChI=1S/C33H32FN5O6/c34-24-17-27(29(40)37-28-14-13-26-25(36-28)18-35-39(26)32(43)44)38(19-24)31(42)33(15-5-2-6-16-33)23-11-9-22(10-12-23)30(41)45-20-21-7-3-1-4-8-21/h1,3-4,7-14,18,24,27H,2,5-6,15-17,19-20H2,(H,43,44)(H,36,37,40)/t24-,27-/m1/s1
InChIKeyAZSLLEUBKUYABI-SHQCIBLASA-N
MW613.65 g/mol
LogP5.09
Rot. Bonds7

About 5-[[(2R,4R)-4-fluoro-1-[1-(4-phenylmethoxycarbonylphenyl)cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylic acid

5-[[(2R,4R)-4-fluoro-1-[1-(4-phenylmethoxycarbonylphenyl)cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylic acid (PubChem CID 146500294) has the molecular formula C33H32FN5O6 and a molecular weight of 613.65 g/mol. Its IUPAC name is 5-[[(2R,4R)-4-fluoro-1-[1-(4-phenylmethoxycarbonylphenyl)cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylic acid.

Molecular Properties

Compound Name5-[[(2R,4R)-4-fluoro-1-[1-(4-phenylmethoxycarbonylphenyl)cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylic acid
PubChem CID146500294
Molecular FormulaC33H32FN5O6
Molecular Weight613.65 g/mol
Exact Mass613.23
IUPAC Name5-[[(2R,4R)-4-fluoro-1-[1-(4-phenylmethoxycarbonylphenyl)cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylic acid
SMILESO=C(OCc1ccccc1)c1ccc(C2(C(=O)N3C[C@H](F)C[C@@H]3C(=O)Nc3ccc4c(cnn4C(=O)O)n3)CCCCC2)cc1
InChIInChI=1S/C33H32FN5O6/c34-24-17-27(29(40)37-28-14-13-26-25(36-28)18-35-39(26)32(43)44)38(19-24)31(42)33(15-5-2-6-16-33)23-11-9-22(10-12-23)30(41)45-20-21-7-3-1-4-8-21/h1,3-4,7-14,18,24,27H,2,5-6,15-17,19-20H2,(H,43,44)(H,36,37,40)/t24-,27-/m1/s1
InChIKeyAZSLLEUBKUYABI-SHQCIBLASA-N
XLogP5.09
TPSA143.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.65
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-[[(2R,4R)-4-fluoro-1-[1-(4-phenylmethoxycarbonylphenyl)cyclohexanecarbonyl]pyrrolidine-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)-4-fluoro-1-[1-(4-phenylmethoxycarbonylphenyl)cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylic acid?
The IUPAC name of 5-[[(2R,4R)-4-fluoro-1-[1-(4-phenylmethoxycarbonylphenyl)cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylic acid (CID 146500294) is 5-[[(2R,4R)-4-fluoro-1-[1-(4-phenylmethoxycarbonylphenyl)cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylic acid.
What is the SMILES notation for 5-[[(2R,4R)-4-fluoro-1-[1-(4-phenylmethoxycarbonylphenyl)cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylic acid?
The canonical SMILES for 5-[[(2R,4R)-4-fluoro-1-[1-(4-phenylmethoxycarbonylphenyl)cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylic acid is O=C(OCc1ccccc1)c1ccc(C2(C(=O)N3C[C@H](F)C[C@@H]3C(=O)Nc3ccc4c(cnn4C(=O)O)n3)CCCCC2)cc1.
What is the InChIKey of 5-[[(2R,4R)-4-fluoro-1-[1-(4-phenylmethoxycarbonylphenyl)cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylic acid?
The InChIKey is AZSLLEUBKUYABI-SHQCIBLASA-N. The full InChI is InChI=1S/C33H32FN5O6/c34-24-17-27(29(40)37-28-14-13-26-25(36-28)18-35-39(26)32(43)44)38(19-24)31(42)33(15-5-2-6-16-33)23-11-9-22(10-12-23)30(41)45-20-21-7-3-1-4-8-21/h1,3-4,7-14,18,24,27H,2,5-6,15-17,19-20H2,(H,43,44)(H,36,37,40)/t24-,27-/m1/s1.
What are the key properties of 5-[[(2R,4R)-4-fluoro-1-[1-(4-phenylmethoxycarbonylphenyl)cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylic acid?
5-[[(2R,4R)-4-fluoro-1-[1-(4-phenylmethoxycarbonylphenyl)cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylic acid has a molecular weight of 613.65 g/mol, XLogP of 5.09, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2R,4R)-4-fluoro-1-[1-(4-phenylmethoxycarbonylphenyl)cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylic acid is sourced from PubChem (CID 146500294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).