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

C33H33F2N5O6 — CID 146500302

IUPAC5-[[(2R,4S)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-phenylmethoxypyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylic acid
SMILESCOc1ccc(C2(C(=O)N3C[C@@H](OCc4ccccc4)C[C@@H]3C(=O)Nc3ccc4c(cnn4C(=O)O)n3)CCC(F)(F)CC2)cc1
InChIInChI=1S/C33H33F2N5O6/c1-45-23-9-7-22(8-10-23)32(13-15-33(34,35)16-14-32)30(42)39-19-24(46-20-21-5-3-2-4-6-21)17-27(39)29(41)38-28-12-11-26-25(37-28)18-36-40(26)31(43)44/h2-12,18,24,27H,13-17,19-20H2,1H3,(H,43,44)(H,37,38,41)/t24-,27+/m0/s1
InChIKeyHQLQXVGNFFCJMO-RPLLCQBOSA-N
MW633.65 g/mol
LogP5.24
Rot. Bonds8

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

5-[[(2R,4S)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-phenylmethoxypyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylic acid (PubChem CID 146500302) has the molecular formula C33H33F2N5O6 and a molecular weight of 633.65 g/mol. Its IUPAC name is 5-[[(2R,4S)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-phenylmethoxypyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylic acid.

Molecular Properties

Compound Name5-[[(2R,4S)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-phenylmethoxypyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylic acid
PubChem CID146500302
Molecular FormulaC33H33F2N5O6
Molecular Weight633.65 g/mol
Exact Mass633.24
IUPAC Name5-[[(2R,4S)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-phenylmethoxypyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylic acid
SMILESCOc1ccc(C2(C(=O)N3C[C@@H](OCc4ccccc4)C[C@@H]3C(=O)Nc3ccc4c(cnn4C(=O)O)n3)CCC(F)(F)CC2)cc1
InChIInChI=1S/C33H33F2N5O6/c1-45-23-9-7-22(8-10-23)32(13-15-33(34,35)16-14-32)30(42)39-19-24(46-20-21-5-3-2-4-6-21)17-27(39)29(41)38-28-12-11-26-25(37-28)18-36-40(26)31(43)44/h2-12,18,24,27H,13-17,19-20H2,1H3,(H,43,44)(H,37,38,41)/t24-,27+/m0/s1
InChIKeyHQLQXVGNFFCJMO-RPLLCQBOSA-N
XLogP5.24
TPSA135.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.65
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[[(2R,4S)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-phenylmethoxypyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylic acid?
The IUPAC name of 5-[[(2R,4S)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-phenylmethoxypyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylic acid (CID 146500302) is 5-[[(2R,4S)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-phenylmethoxypyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylic acid.
What is the SMILES notation for 5-[[(2R,4S)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-phenylmethoxypyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylic acid?
The canonical SMILES for 5-[[(2R,4S)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-phenylmethoxypyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylic acid is COc1ccc(C2(C(=O)N3C[C@@H](OCc4ccccc4)C[C@@H]3C(=O)Nc3ccc4c(cnn4C(=O)O)n3)CCC(F)(F)CC2)cc1.
What is the InChIKey of 5-[[(2R,4S)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-phenylmethoxypyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylic acid?
The InChIKey is HQLQXVGNFFCJMO-RPLLCQBOSA-N. The full InChI is InChI=1S/C33H33F2N5O6/c1-45-23-9-7-22(8-10-23)32(13-15-33(34,35)16-14-32)30(42)39-19-24(46-20-21-5-3-2-4-6-21)17-27(39)29(41)38-28-12-11-26-25(37-28)18-36-40(26)31(43)44/h2-12,18,24,27H,13-17,19-20H2,1H3,(H,43,44)(H,37,38,41)/t24-,27+/m0/s1.
What are the key properties of 5-[[(2R,4S)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-phenylmethoxypyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylic acid?
5-[[(2R,4S)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-phenylmethoxypyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylic acid has a molecular weight of 633.65 g/mol, XLogP of 5.24, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2R,4S)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-phenylmethoxypyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylic acid is sourced from PubChem (CID 146500302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).