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

C27H26F3N5O6 — CID 146500374

IUPAC5-[[(2R,4R)-1-[4,4-difluoro-1-(4-methoxycarbonylphenyl)cyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylic acid
SMILESCOC(=O)c1ccc(C2(C(=O)N3C[C@H](F)C[C@@H]3C(=O)Nc3ccc4c(cnn4C(=O)O)n3)CCC(F)(F)CC2)cc1
InChIInChI=1S/C27H26F3N5O6/c1-41-23(37)15-2-4-16(5-3-15)26(8-10-27(29,30)11-9-26)24(38)34-14-17(28)12-20(34)22(36)33-21-7-6-19-18(32-21)13-31-35(19)25(39)40/h2-7,13,17,20H,8-12,14H2,1H3,(H,39,40)(H,32,33,36)/t17-,20-/m1/s1
InChIKeyLHFWVOHERKRCDU-YLJYHZDGSA-N
MW573.53 g/mol
LogP3.77
Rot. Bonds5

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

5-[[(2R,4R)-1-[4,4-difluoro-1-(4-methoxycarbonylphenyl)cyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylic acid (PubChem CID 146500374) has the molecular formula C27H26F3N5O6 and a molecular weight of 573.53 g/mol. Its IUPAC name is 5-[[(2R,4R)-1-[4,4-difluoro-1-(4-methoxycarbonylphenyl)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-(4-methoxycarbonylphenyl)cyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylic acid
PubChem CID146500374
Molecular FormulaC27H26F3N5O6
Molecular Weight573.53 g/mol
Exact Mass573.18
IUPAC Name5-[[(2R,4R)-1-[4,4-difluoro-1-(4-methoxycarbonylphenyl)cyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylic acid
SMILESCOC(=O)c1ccc(C2(C(=O)N3C[C@H](F)C[C@@H]3C(=O)Nc3ccc4c(cnn4C(=O)O)n3)CCC(F)(F)CC2)cc1
InChIInChI=1S/C27H26F3N5O6/c1-41-23(37)15-2-4-16(5-3-15)26(8-10-27(29,30)11-9-26)24(38)34-14-17(28)12-20(34)22(36)33-21-7-6-19-18(32-21)13-31-35(19)25(39)40/h2-7,13,17,20H,8-12,14H2,1H3,(H,39,40)(H,32,33,36)/t17-,20-/m1/s1
InChIKeyLHFWVOHERKRCDU-YLJYHZDGSA-N
XLogP3.77
TPSA143.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.53
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

CID 142504056
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CID 118537126
CID 118537126
CID 135217273
CID 135217273
CID 142503978
CID 142503978
CID 142503996
CID 142503996
CID 142504215
CID 142504215
CID 146500463
CID 146500463
CID 86279238
CID 86279238
CID 86279299
CID 86279299
CID 166177890
CID 166177890
CID 172453941
CID 172453941

Frequently Asked Questions

What is the IUPAC name of 5-[[(2R,4R)-1-[4,4-difluoro-1-(4-methoxycarbonylphenyl)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-(4-methoxycarbonylphenyl)cyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylic acid (CID 146500374) is 5-[[(2R,4R)-1-[4,4-difluoro-1-(4-methoxycarbonylphenyl)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-(4-methoxycarbonylphenyl)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-(4-methoxycarbonylphenyl)cyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylic acid is COC(=O)c1ccc(C2(C(=O)N3C[C@H](F)C[C@@H]3C(=O)Nc3ccc4c(cnn4C(=O)O)n3)CCC(F)(F)CC2)cc1.
What is the InChIKey of 5-[[(2R,4R)-1-[4,4-difluoro-1-(4-methoxycarbonylphenyl)cyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylic acid?
The InChIKey is LHFWVOHERKRCDU-YLJYHZDGSA-N. The full InChI is InChI=1S/C27H26F3N5O6/c1-41-23(37)15-2-4-16(5-3-15)26(8-10-27(29,30)11-9-26)24(38)34-14-17(28)12-20(34)22(36)33-21-7-6-19-18(32-21)13-31-35(19)25(39)40/h2-7,13,17,20H,8-12,14H2,1H3,(H,39,40)(H,32,33,36)/t17-,20-/m1/s1.
What are the key properties of 5-[[(2R,4R)-1-[4,4-difluoro-1-(4-methoxycarbonylphenyl)cyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylic acid?
5-[[(2R,4R)-1-[4,4-difluoro-1-(4-methoxycarbonylphenyl)cyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylic acid has a molecular weight of 573.53 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2R,4R)-1-[4,4-difluoro-1-(4-methoxycarbonylphenyl)cyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylic acid is sourced from PubChem (CID 146500374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).