1-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3-methylpyridin-4-one

C30H36FN5O2 — CID 118378653

About 1-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3-methylpyridin-4-one

1-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3-methylpyridin-4-one (PubChem CID 118378653) has the molecular formula C30H36FN5O2 and a molecular weight of 517.65 g/mol. Its IUPAC name is 1-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3-methylpyridin-4-one.

Molecular Properties

• Compound Name: 1-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3-methylpyridin-4-one
• PubChem CID: 118378653
• Molecular Formula: C30H36FN5O2
• Molecular Weight: 517.65 g/mol
• Exact Mass: 517.29
• IUPAC Name: 1-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3-methylpyridin-4-one
• SMILES: Cc1cn(C[C@H]2CN[C@H](C)CN2CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4)cc32)ccc1=O
• InChI: InChI=1S/C30H36FN5O2/c1-20-15-34(10-9-27(20)37)17-25-14-32-21(2)16-35(25)18-28(38)36-19-30(3,4)29-26(36)12-23(13-33-29)11-22-5-7-24(31)8-6-22/h5-10,12-13,15,21,25,32H,11,14,16-19H2,1-4H3/t21-,25-/m1/s1
• InChIKey: HSCBTUNMPITLEV-PXDATVDWSA-N
• XLogP: 3.27
• TPSA: 70.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.65
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3-methylpyridin-4-one?

The IUPAC name of 1-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3-methylpyridin-4-one (CID 118378653) is 1-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3-methylpyridin-4-one.

What is the SMILES notation for 1-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3-methylpyridin-4-one?

The canonical SMILES for 1-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3-methylpyridin-4-one is Cc1cn(C[C@H]2CN[C@H](C)CN2CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4)cc32)ccc1=O.

What is the InChIKey of 1-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3-methylpyridin-4-one?

The InChIKey is HSCBTUNMPITLEV-PXDATVDWSA-N. The full InChI is InChI=1S/C30H36FN5O2/c1-20-15-34(10-9-27(20)37)17-25-14-32-21(2)16-35(25)18-28(38)36-19-30(3,4)29-26(36)12-23(13-33-29)11-22-5-7-24(31)8-6-22/h5-10,12-13,15,21,25,32H,11,14,16-19H2,1-4H3/t21-,25-/m1/s1.

What are the key properties of 1-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3-methylpyridin-4-one?

1-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3-methylpyridin-4-one has a molecular weight of 517.65 g/mol, XLogP of 3.27, 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-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3-methylpyridin-4-one is sourced from PubChem (CID 118378653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).