1-[[(2R,5R)-1-[2-[6-[difluoro(phenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidine-2,5-dione

C28H33F2N5O3 — CID 90232082

IUPAC1-[[(2R,5R)-1-[2-[6-[difluoro(phenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidine-2,5-dione
SMILESC[C@@H]1CN(CC(=O)N2CC(C)(C)c3cnc(C(F)(F)c4ccccc4)cc32)[C@@H](CN2C(=O)CCC2=O)CN1
InChIInChI=1S/C28H33F2N5O3/c1-18-14-33(20(12-31-18)15-34-24(36)9-10-25(34)37)16-26(38)35-17-27(2,3)21-13-32-23(11-22(21)35)28(29,30)19-7-5-4-6-8-19/h4-8,11,13,18,20,31H,9-10,12,14-17H2,1-3H3/t18-,20-/m1/s1
InChIKeyRUNQGSKBZQONRC-UYAOXDASSA-N
MW525.60 g/mol
LogP2.66
Rot. Bonds6

About 1-[[(2R,5R)-1-[2-[6-[difluoro(phenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidine-2,5-dione

1-[[(2R,5R)-1-[2-[6-[difluoro(phenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidine-2,5-dione (PubChem CID 90232082) has the molecular formula C28H33F2N5O3 and a molecular weight of 525.60 g/mol. Its IUPAC name is 1-[[(2R,5R)-1-[2-[6-[difluoro(phenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[[(2R,5R)-1-[2-[6-[difluoro(phenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidine-2,5-dione
PubChem CID90232082
Molecular FormulaC28H33F2N5O3
Molecular Weight525.60 g/mol
Exact Mass525.26
IUPAC Name1-[[(2R,5R)-1-[2-[6-[difluoro(phenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidine-2,5-dione
SMILESC[C@@H]1CN(CC(=O)N2CC(C)(C)c3cnc(C(F)(F)c4ccccc4)cc32)[C@@H](CN2C(=O)CCC2=O)CN1
InChIInChI=1S/C28H33F2N5O3/c1-18-14-33(20(12-31-18)15-34-24(36)9-10-25(34)37)16-26(38)35-17-27(2,3)21-13-32-23(11-22(21)35)28(29,30)19-7-5-4-6-8-19/h4-8,11,13,18,20,31H,9-10,12,14-17H2,1-3H3/t18-,20-/m1/s1
InChIKeyRUNQGSKBZQONRC-UYAOXDASSA-N
XLogP2.66
TPSA85.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.60
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,5R)-1-[2-[6-[difluoro(phenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[[(2R,5R)-1-[2-[6-[difluoro(phenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidine-2,5-dione (CID 90232082) is 1-[[(2R,5R)-1-[2-[6-[difluoro(phenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[[(2R,5R)-1-[2-[6-[difluoro(phenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[[(2R,5R)-1-[2-[6-[difluoro(phenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidine-2,5-dione is C[C@@H]1CN(CC(=O)N2CC(C)(C)c3cnc(C(F)(F)c4ccccc4)cc32)[C@@H](CN2C(=O)CCC2=O)CN1.
What is the InChIKey of 1-[[(2R,5R)-1-[2-[6-[difluoro(phenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidine-2,5-dione?
The InChIKey is RUNQGSKBZQONRC-UYAOXDASSA-N. The full InChI is InChI=1S/C28H33F2N5O3/c1-18-14-33(20(12-31-18)15-34-24(36)9-10-25(34)37)16-26(38)35-17-27(2,3)21-13-32-23(11-22(21)35)28(29,30)19-7-5-4-6-8-19/h4-8,11,13,18,20,31H,9-10,12,14-17H2,1-3H3/t18-,20-/m1/s1.
What are the key properties of 1-[[(2R,5R)-1-[2-[6-[difluoro(phenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidine-2,5-dione?
1-[[(2R,5R)-1-[2-[6-[difluoro(phenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidine-2,5-dione has a molecular weight of 525.60 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,5R)-1-[2-[6-[difluoro(phenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 90232082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).