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

C34H34F2N4O6 — CID 146500296

IUPAC5-[[(2R,4S)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-phenylmethoxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylic acid
SMILESCOc1ccc(C2(C(=O)N3C[C@@H](OCc4ccccc4)C[C@@H]3C(=O)Nc3ccc4c(ccn4C(=O)O)n3)CCC(F)(F)CC2)cc1
InChIInChI=1S/C34H34F2N4O6/c1-45-24-9-7-23(8-10-24)33(14-16-34(35,36)17-15-33)31(42)40-20-25(46-21-22-5-3-2-4-6-22)19-28(40)30(41)38-29-12-11-27-26(37-29)13-18-39(27)32(43)44/h2-13,18,25,28H,14-17,19-21H2,1H3,(H,43,44)(H,37,38,41)/t25-,28+/m0/s1
InChIKeyPFUDENSVVXKAGE-LBNVMWSVSA-N
MW632.66 g/mol
LogP5.84
Rot. Bonds8

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

5-[[(2R,4S)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-phenylmethoxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylic acid (PubChem CID 146500296) has the molecular formula C34H34F2N4O6 and a molecular weight of 632.66 g/mol. Its IUPAC name is 5-[[(2R,4S)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-phenylmethoxypyrrolidine-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-phenylmethoxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylic acid
PubChem CID146500296
Molecular FormulaC34H34F2N4O6
Molecular Weight632.66 g/mol
Exact Mass632.24
IUPAC Name5-[[(2R,4S)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-phenylmethoxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylic acid
SMILESCOc1ccc(C2(C(=O)N3C[C@@H](OCc4ccccc4)C[C@@H]3C(=O)Nc3ccc4c(ccn4C(=O)O)n3)CCC(F)(F)CC2)cc1
InChIInChI=1S/C34H34F2N4O6/c1-45-24-9-7-23(8-10-24)33(14-16-34(35,36)17-15-33)31(42)40-20-25(46-21-22-5-3-2-4-6-22)19-28(40)30(41)38-29-12-11-27-26(37-29)13-18-39(27)32(43)44/h2-13,18,25,28H,14-17,19-21H2,1H3,(H,43,44)(H,37,38,41)/t25-,28+/m0/s1
InChIKeyPFUDENSVVXKAGE-LBNVMWSVSA-N
XLogP5.84
TPSA122.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.66
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[[(2R,4S)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-phenylmethoxypyrrolidine-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-phenylmethoxypyrrolidine-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-phenylmethoxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylic acid (CID 146500296) is 5-[[(2R,4S)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-phenylmethoxypyrrolidine-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-phenylmethoxypyrrolidine-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-phenylmethoxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylic acid is COc1ccc(C2(C(=O)N3C[C@@H](OCc4ccccc4)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-phenylmethoxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylic acid?
The InChIKey is PFUDENSVVXKAGE-LBNVMWSVSA-N. The full InChI is InChI=1S/C34H34F2N4O6/c1-45-24-9-7-23(8-10-24)33(14-16-34(35,36)17-15-33)31(42)40-20-25(46-21-22-5-3-2-4-6-22)19-28(40)30(41)38-29-12-11-27-26(37-29)13-18-39(27)32(43)44/h2-13,18,25,28H,14-17,19-21H2,1H3,(H,43,44)(H,37,38,41)/t25-,28+/m0/s1.
What are the key properties of 5-[[(2R,4S)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-phenylmethoxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylic acid?
5-[[(2R,4S)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-phenylmethoxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylic acid has a molecular weight of 632.66 g/mol, XLogP of 5.84, 8 rotatable bonds, 2 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-phenylmethoxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylic acid is sourced from PubChem (CID 146500296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).