3-[4-[4-[(4S)-3,3-difluoropiperidin-4-yl]piperazin-1-yl]-3-methyl-2-oxoimidazo[4,5-c]pyridin-1-yl]piperidine-2,6-dione

C21H27F2N7O3 — CID 169120350

About 3-[4-[4-[(4S)-3,3-difluoropiperidin-4-yl]piperazin-1-yl]-3-methyl-2-oxoimidazo[4,5-c]pyridin-1-yl]piperidine-2,6-dione

3-[4-[4-[(4S)-3,3-difluoropiperidin-4-yl]piperazin-1-yl]-3-methyl-2-oxoimidazo[4,5-c]pyridin-1-yl]piperidine-2,6-dione (PubChem CID 169120350) has the molecular formula C21H27F2N7O3 and a molecular weight of 463.49 g/mol. Its IUPAC name is 3-[4-[4-[(4S)-3,3-difluoropiperidin-4-yl]piperazin-1-yl]-3-methyl-2-oxoimidazo[4,5-c]pyridin-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[4-[(4S)-3,3-difluoropiperidin-4-yl]piperazin-1-yl]-3-methyl-2-oxoimidazo[4,5-c]pyridin-1-yl]piperidine-2,6-dione
• PubChem CID: 169120350
• Molecular Formula: C21H27F2N7O3
• Molecular Weight: 463.49 g/mol
• Exact Mass: 463.21
• IUPAC Name: 3-[4-[4-[(4S)-3,3-difluoropiperidin-4-yl]piperazin-1-yl]-3-methyl-2-oxoimidazo[4,5-c]pyridin-1-yl]piperidine-2,6-dione
• SMILES: Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccnc(N3CCN([C@H]4CCNCC4(F)F)CC3)c21
• InChI: InChI=1S/C21H27F2N7O3/c1-27-17-13(30(20(27)33)14-2-3-16(31)26-19(14)32)4-7-25-18(17)29-10-8-28(9-11-29)15-5-6-24-12-21(15,22)23/h4,7,14-15,24H,2-3,5-6,8-12H2,1H3,(H,26,31,32)/t14?,15-/m0/s1
• InChIKey: MVEOCIGWBRZVFF-LOACHALJSA-N
• XLogP: -0.17
• TPSA: 104.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.49
LogP ≤ 5	-0.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[(4S)-3,3-difluoropiperidin-4-yl]piperazin-1-yl]-3-methyl-2-oxoimidazo[4,5-c]pyridin-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[4-[4-[(4S)-3,3-difluoropiperidin-4-yl]piperazin-1-yl]-3-methyl-2-oxoimidazo[4,5-c]pyridin-1-yl]piperidine-2,6-dione (CID 169120350) is 3-[4-[4-[(4S)-3,3-difluoropiperidin-4-yl]piperazin-1-yl]-3-methyl-2-oxoimidazo[4,5-c]pyridin-1-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[4-[(4S)-3,3-difluoropiperidin-4-yl]piperazin-1-yl]-3-methyl-2-oxoimidazo[4,5-c]pyridin-1-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[4-[(4S)-3,3-difluoropiperidin-4-yl]piperazin-1-yl]-3-methyl-2-oxoimidazo[4,5-c]pyridin-1-yl]piperidine-2,6-dione is Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccnc(N3CCN([C@H]4CCNCC4(F)F)CC3)c21.

What is the InChIKey of 3-[4-[4-[(4S)-3,3-difluoropiperidin-4-yl]piperazin-1-yl]-3-methyl-2-oxoimidazo[4,5-c]pyridin-1-yl]piperidine-2,6-dione?

The InChIKey is MVEOCIGWBRZVFF-LOACHALJSA-N. The full InChI is InChI=1S/C21H27F2N7O3/c1-27-17-13(30(20(27)33)14-2-3-16(31)26-19(14)32)4-7-25-18(17)29-10-8-28(9-11-29)15-5-6-24-12-21(15,22)23/h4,7,14-15,24H,2-3,5-6,8-12H2,1H3,(H,26,31,32)/t14?,15-/m0/s1.

What are the key properties of 3-[4-[4-[(4S)-3,3-difluoropiperidin-4-yl]piperazin-1-yl]-3-methyl-2-oxoimidazo[4,5-c]pyridin-1-yl]piperidine-2,6-dione?

3-[4-[4-[(4S)-3,3-difluoropiperidin-4-yl]piperazin-1-yl]-3-methyl-2-oxoimidazo[4,5-c]pyridin-1-yl]piperidine-2,6-dione has a molecular weight of 463.49 g/mol, XLogP of -0.17, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[(4S)-3,3-difluoropiperidin-4-yl]piperazin-1-yl]-3-methyl-2-oxoimidazo[4,5-c]pyridin-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 169120350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).