(2R,5S)-4-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-[(7-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]-2-methylpiperazine-1-carboxylic acid

C33H35F2N5O5 — CID 154439527

About (2R,5S)-4-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-[(7-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]-2-methylpiperazine-1-carboxylic acid

(2R,5S)-4-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-[(7-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]-2-methylpiperazine-1-carboxylic acid (PubChem CID 154439527) has the molecular formula C33H35F2N5O5 and a molecular weight of 619.67 g/mol. Its IUPAC name is (2R,5S)-4-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-[(7-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]-2-methylpiperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: (2R,5S)-4-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-[(7-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]-2-methylpiperazine-1-carboxylic acid
• PubChem CID: 154439527
• Molecular Formula: C33H35F2N5O5
• Molecular Weight: 619.67 g/mol
• Exact Mass: 619.26
• IUPAC Name: (2R,5S)-4-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-[(7-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]-2-methylpiperazine-1-carboxylic acid
• SMILES: C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4F)cc32)[C@@H](CN2Cc3c(O)cccc3C2=O)CN1C(=O)O
• InChI: InChI=1S/C33H35F2N5O5/c1-19-13-37(23(15-39(19)32(44)45)14-38-16-25-24(31(38)43)5-4-6-28(25)41)17-29(42)40-18-33(2,3)30-27(40)10-20(12-36-30)9-21-7-8-22(34)11-26(21)35/h4-8,10-12,19,23,41H,9,13-18H2,1-3H3,(H,44,45)/t19-,23+/m1/s1
• InChIKey: JWEGJCWYGWFVOH-XXBNENTESA-N
• XLogP: 3.99
• TPSA: 117.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.67
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-4-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-[(7-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]-2-methylpiperazine-1-carboxylic acid?

The IUPAC name of (2R,5S)-4-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-[(7-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]-2-methylpiperazine-1-carboxylic acid (CID 154439527) is (2R,5S)-4-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-[(7-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]-2-methylpiperazine-1-carboxylic acid.

What is the SMILES notation for (2R,5S)-4-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-[(7-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]-2-methylpiperazine-1-carboxylic acid?

The canonical SMILES for (2R,5S)-4-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-[(7-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]-2-methylpiperazine-1-carboxylic acid is C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4F)cc32)[C@@H](CN2Cc3c(O)cccc3C2=O)CN1C(=O)O.

What is the InChIKey of (2R,5S)-4-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-[(7-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]-2-methylpiperazine-1-carboxylic acid?

The InChIKey is JWEGJCWYGWFVOH-XXBNENTESA-N. The full InChI is InChI=1S/C33H35F2N5O5/c1-19-13-37(23(15-39(19)32(44)45)14-38-16-25-24(31(38)43)5-4-6-28(25)41)17-29(42)40-18-33(2,3)30-27(40)10-20(12-36-30)9-21-7-8-22(34)11-26(21)35/h4-8,10-12,19,23,41H,9,13-18H2,1-3H3,(H,44,45)/t19-,23+/m1/s1.

What are the key properties of (2R,5S)-4-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-[(7-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]-2-methylpiperazine-1-carboxylic acid?

(2R,5S)-4-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-[(7-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]-2-methylpiperazine-1-carboxylic acid has a molecular weight of 619.67 g/mol, XLogP of 3.99, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-4-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-[(7-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]-2-methylpiperazine-1-carboxylic acid is sourced from PubChem (CID 154439527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).