1-[[(2R,5R)-1-[2-[6-[cyclobutyl(difluoro)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidin-2-one

C26H37F2N5O2 — CID 90232330

About 1-[[(2R,5R)-1-[2-[6-[cyclobutyl(difluoro)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidin-2-one

1-[[(2R,5R)-1-[2-[6-[cyclobutyl(difluoro)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidin-2-one (PubChem CID 90232330) has the molecular formula C26H37F2N5O2 and a molecular weight of 489.61 g/mol. Its IUPAC name is 1-[[(2R,5R)-1-[2-[6-[cyclobutyl(difluoro)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-[[(2R,5R)-1-[2-[6-[cyclobutyl(difluoro)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidin-2-one
• PubChem CID: 90232330
• Molecular Formula: C26H37F2N5O2
• Molecular Weight: 489.61 g/mol
• Exact Mass: 489.29
• IUPAC Name: 1-[[(2R,5R)-1-[2-[6-[cyclobutyl(difluoro)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidin-2-one
• SMILES: C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(C(F)(F)C4CCC4)cc32)[C@@H](CN2CCCC2=O)CN1
• InChI: InChI=1S/C26H37F2N5O2/c1-17-13-32(20(12-29-17)14-31-9-5-8-22(31)34)15-23(35)33-16-25(2,3)24-21(33)10-19(11-30-24)26(27,28)18-6-4-7-18/h10-11,17-18,20,29H,4-9,12-16H2,1-3H3/t17-,20-/m1/s1
• InChIKey: DBKVIBHYJAQLIJ-YLJYHZDGSA-N
• XLogP: 2.88
• TPSA: 68.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.61
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,5R)-1-[2-[6-[cyclobutyl(difluoro)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidin-2-one?

The IUPAC name of 1-[[(2R,5R)-1-[2-[6-[cyclobutyl(difluoro)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidin-2-one (CID 90232330) is 1-[[(2R,5R)-1-[2-[6-[cyclobutyl(difluoro)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidin-2-one.

What is the SMILES notation for 1-[[(2R,5R)-1-[2-[6-[cyclobutyl(difluoro)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidin-2-one?

The canonical SMILES for 1-[[(2R,5R)-1-[2-[6-[cyclobutyl(difluoro)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidin-2-one is C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(C(F)(F)C4CCC4)cc32)[C@@H](CN2CCCC2=O)CN1.

What is the InChIKey of 1-[[(2R,5R)-1-[2-[6-[cyclobutyl(difluoro)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidin-2-one?

The InChIKey is DBKVIBHYJAQLIJ-YLJYHZDGSA-N. The full InChI is InChI=1S/C26H37F2N5O2/c1-17-13-32(20(12-29-17)14-31-9-5-8-22(31)34)15-23(35)33-16-25(2,3)24-21(33)10-19(11-30-24)26(27,28)18-6-4-7-18/h10-11,17-18,20,29H,4-9,12-16H2,1-3H3/t17-,20-/m1/s1.

What are the key properties of 1-[[(2R,5R)-1-[2-[6-[cyclobutyl(difluoro)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidin-2-one?

1-[[(2R,5R)-1-[2-[6-[cyclobutyl(difluoro)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidin-2-one has a molecular weight of 489.61 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(2R,5R)-1-[2-[6-[cyclobutyl(difluoro)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 90232330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).