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

C25H37F2N5O2 — CID 90232182

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

1-[[(2R,5R)-1-[2-[6-(1,1-difluoro-2-methylpropyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidin-2-one (PubChem CID 90232182) has the molecular formula C25H37F2N5O2 and a molecular weight of 477.60 g/mol. Its IUPAC name is 1-[[(2R,5R)-1-[2-[6-(1,1-difluoro-2-methylpropyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-[[(2R,5R)-1-[2-[6-(1,1-difluoro-2-methylpropyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidin-2-one
• PubChem CID: 90232182
• Molecular Formula: C25H37F2N5O2
• Molecular Weight: 477.60 g/mol
• Exact Mass: 477.29
• IUPAC Name: 1-[[(2R,5R)-1-[2-[6-(1,1-difluoro-2-methylpropyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidin-2-one
• SMILES: CC(C)C(F)(F)c1cc2c(cn1)C(C)(C)CN2C(=O)CN1C[C@@H](C)NC[C@@H]1CN1CCCC1=O
• InChI: InChI=1S/C25H37F2N5O2/c1-16(2)25(26,27)21-9-20-19(11-29-21)24(4,5)15-32(20)23(34)14-31-12-17(3)28-10-18(31)13-30-8-6-7-22(30)33/h9,11,16-18,28H,6-8,10,12-15H2,1-5H3/t17-,18-/m1/s1
• InChIKey: WJPANJCXYDCWNP-QZTJIDSGSA-N
• XLogP: 2.74
• TPSA: 68.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.60
LogP ≤ 5	2.74
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-(1,1-difluoro-2-methylpropyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidin-2-one?

The IUPAC name of 1-[[(2R,5R)-1-[2-[6-(1,1-difluoro-2-methylpropyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidin-2-one (CID 90232182) is 1-[[(2R,5R)-1-[2-[6-(1,1-difluoro-2-methylpropyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]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-(1,1-difluoro-2-methylpropyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidin-2-one?

The canonical SMILES for 1-[[(2R,5R)-1-[2-[6-(1,1-difluoro-2-methylpropyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidin-2-one is CC(C)C(F)(F)c1cc2c(cn1)C(C)(C)CN2C(=O)CN1C[C@@H](C)NC[C@@H]1CN1CCCC1=O.

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

The InChIKey is WJPANJCXYDCWNP-QZTJIDSGSA-N. The full InChI is InChI=1S/C25H37F2N5O2/c1-16(2)25(26,27)21-9-20-19(11-29-21)24(4,5)15-32(20)23(34)14-31-12-17(3)28-10-18(31)13-30-8-6-7-22(30)33/h9,11,16-18,28H,6-8,10,12-15H2,1-5H3/t17-,18-/m1/s1.

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

1-[[(2R,5R)-1-[2-[6-(1,1-difluoro-2-methylpropyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidin-2-one has a molecular weight of 477.60 g/mol, XLogP of 2.74, 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-(1,1-difluoro-2-methylpropyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 90232182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).