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

C27H28F2N4O6 — CID 146500420

IUPAC5-[[(2R,4S)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylic acid
SMILESCOc1ccc(C2(C(=O)N3C[C@@H](O)C[C@@H]3C(=O)Nc3ccc4c(ccn4C(=O)O)n3)CCC(F)(F)CC2)cc1
InChIInChI=1S/C27H28F2N4O6/c1-39-18-4-2-16(3-5-18)26(9-11-27(28,29)12-10-26)24(36)33-15-17(34)14-21(33)23(35)31-22-7-6-20-19(30-22)8-13-32(20)25(37)38/h2-8,13,17,21,34H,9-12,14-15H2,1H3,(H,37,38)(H,30,31,35)/t17-,21+/m0/s1
InChIKeyQQWXBQFJAKOGRB-LAUBAEHRSA-N
MW542.54 g/mol
LogP3.62
Rot. Bonds5

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

5-[[(2R,4S)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylic acid (PubChem CID 146500420) has the molecular formula C27H28F2N4O6 and a molecular weight of 542.54 g/mol. Its IUPAC name is 5-[[(2R,4S)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylic acid.

Molecular Properties

Compound Name5-[[(2R,4S)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylic acid
PubChem CID146500420
Molecular FormulaC27H28F2N4O6
Molecular Weight542.54 g/mol
Exact Mass542.20
IUPAC Name5-[[(2R,4S)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylic acid
SMILESCOc1ccc(C2(C(=O)N3C[C@@H](O)C[C@@H]3C(=O)Nc3ccc4c(ccn4C(=O)O)n3)CCC(F)(F)CC2)cc1
InChIInChI=1S/C27H28F2N4O6/c1-39-18-4-2-16(3-5-18)26(9-11-27(28,29)12-10-26)24(36)33-15-17(34)14-21(33)23(35)31-22-7-6-20-19(30-22)8-13-32(20)25(37)38/h2-8,13,17,21,34H,9-12,14-15H2,1H3,(H,37,38)(H,30,31,35)/t17-,21+/m0/s1
InChIKeyQQWXBQFJAKOGRB-LAUBAEHRSA-N
XLogP3.62
TPSA133.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.54
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[(2R,4S)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylic acid?
The IUPAC name of 5-[[(2R,4S)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylic acid (CID 146500420) is 5-[[(2R,4S)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylic acid.
What is the SMILES notation for 5-[[(2R,4S)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylic acid?
The canonical SMILES for 5-[[(2R,4S)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylic acid is COc1ccc(C2(C(=O)N3C[C@@H](O)C[C@@H]3C(=O)Nc3ccc4c(ccn4C(=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-hydroxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylic acid?
The InChIKey is QQWXBQFJAKOGRB-LAUBAEHRSA-N. The full InChI is InChI=1S/C27H28F2N4O6/c1-39-18-4-2-16(3-5-18)26(9-11-27(28,29)12-10-26)24(36)33-15-17(34)14-21(33)23(35)31-22-7-6-20-19(30-22)8-13-32(20)25(37)38/h2-8,13,17,21,34H,9-12,14-15H2,1H3,(H,37,38)(H,30,31,35)/t17-,21+/m0/s1.
What are the key properties of 5-[[(2R,4S)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylic acid?
5-[[(2R,4S)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylic acid has a molecular weight of 542.54 g/mol, XLogP of 3.62, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2R,4S)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylic acid is sourced from PubChem (CID 146500420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).