1-[(2,5-difluorophenyl)methyl]-7-[4-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]phenyl]-3,4-dihydropyrido[2,3-b]pyrazin-2-one

C31H33F2N5O2 — CID 58327846

About 1-[(2,5-difluorophenyl)methyl]-7-[4-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]phenyl]-3,4-dihydropyrido[2,3-b]pyrazin-2-one

1-[(2,5-difluorophenyl)methyl]-7-[4-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]phenyl]-3,4-dihydropyrido[2,3-b]pyrazin-2-one (PubChem CID 58327846) has the molecular formula C31H33F2N5O2 and a molecular weight of 545.63 g/mol. Its IUPAC name is 1-[(2,5-difluorophenyl)methyl]-7-[4-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]phenyl]-3,4-dihydropyrido[2,3-b]pyrazin-2-one.

Molecular Properties

• Compound Name: 1-[(2,5-difluorophenyl)methyl]-7-[4-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]phenyl]-3,4-dihydropyrido[2,3-b]pyrazin-2-one
• PubChem CID: 58327846
• Molecular Formula: C31H33F2N5O2
• Molecular Weight: 545.63 g/mol
• Exact Mass: 545.26
• IUPAC Name: 1-[(2,5-difluorophenyl)methyl]-7-[4-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]phenyl]-3,4-dihydropyrido[2,3-b]pyrazin-2-one
• SMILES: O=C1CNc2ncc(-c3ccc(CC(=O)N4CCC[C@H]4CN4CCCC4)cc3)cc2N1Cc1cc(F)ccc1F
• InChI: InChI=1S/C31H33F2N5O2/c32-25-9-10-27(33)24(15-25)19-38-28-16-23(17-34-31(28)35-18-30(38)40)22-7-5-21(6-8-22)14-29(39)37-13-3-4-26(37)20-36-11-1-2-12-36/h5-10,15-17,26H,1-4,11-14,18-20H2,(H,34,35)/t26-/m0/s1
• InChIKey: AKFQTFVGQKZYDX-SANMLTNESA-N
• XLogP: 4.61
• TPSA: 68.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.63
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-difluorophenyl)methyl]-7-[4-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]phenyl]-3,4-dihydropyrido[2,3-b]pyrazin-2-one?

The IUPAC name of 1-[(2,5-difluorophenyl)methyl]-7-[4-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]phenyl]-3,4-dihydropyrido[2,3-b]pyrazin-2-one (CID 58327846) is 1-[(2,5-difluorophenyl)methyl]-7-[4-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]phenyl]-3,4-dihydropyrido[2,3-b]pyrazin-2-one.

What is the SMILES notation for 1-[(2,5-difluorophenyl)methyl]-7-[4-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]phenyl]-3,4-dihydropyrido[2,3-b]pyrazin-2-one?

The canonical SMILES for 1-[(2,5-difluorophenyl)methyl]-7-[4-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]phenyl]-3,4-dihydropyrido[2,3-b]pyrazin-2-one is O=C1CNc2ncc(-c3ccc(CC(=O)N4CCC[C@H]4CN4CCCC4)cc3)cc2N1Cc1cc(F)ccc1F.

What is the InChIKey of 1-[(2,5-difluorophenyl)methyl]-7-[4-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]phenyl]-3,4-dihydropyrido[2,3-b]pyrazin-2-one?

The InChIKey is AKFQTFVGQKZYDX-SANMLTNESA-N. The full InChI is InChI=1S/C31H33F2N5O2/c32-25-9-10-27(33)24(15-25)19-38-28-16-23(17-34-31(28)35-18-30(38)40)22-7-5-21(6-8-22)14-29(39)37-13-3-4-26(37)20-36-11-1-2-12-36/h5-10,15-17,26H,1-4,11-14,18-20H2,(H,34,35)/t26-/m0/s1.

What are the key properties of 1-[(2,5-difluorophenyl)methyl]-7-[4-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]phenyl]-3,4-dihydropyrido[2,3-b]pyrazin-2-one?

1-[(2,5-difluorophenyl)methyl]-7-[4-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]phenyl]-3,4-dihydropyrido[2,3-b]pyrazin-2-one has a molecular weight of 545.63 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2,5-difluorophenyl)methyl]-7-[4-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]phenyl]-3,4-dihydropyrido[2,3-b]pyrazin-2-one is sourced from PubChem (CID 58327846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).