3-[4-[1-[[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]azetidin-3-yl]methyl]piperidin-4-yl]anilino]-5-[(3R)-3-(2-oxo-1,3-oxazolidin-3-yl)piperidin-1-yl]pyrazine-2-carboxamide

C39H45F2N9O5 — CID 177195741

About 3-[4-[1-[[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]azetidin-3-yl]methyl]piperidin-4-yl]anilino]-5-[(3R)-3-(2-oxo-1,3-oxazolidin-3-yl)piperidin-1-yl]pyrazine-2-carboxamide

3-[4-[1-[[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]azetidin-3-yl]methyl]piperidin-4-yl]anilino]-5-[(3R)-3-(2-oxo-1,3-oxazolidin-3-yl)piperidin-1-yl]pyrazine-2-carboxamide (PubChem CID 177195741) has the molecular formula C39H45F2N9O5 and a molecular weight of 757.84 g/mol. Its IUPAC name is 3-[4-[1-[[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]azetidin-3-yl]methyl]piperidin-4-yl]anilino]-5-[(3R)-3-(2-oxo-1,3-oxazolidin-3-yl)piperidin-1-yl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[4-[1-[[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]azetidin-3-yl]methyl]piperidin-4-yl]anilino]-5-[(3R)-3-(2-oxo-1,3-oxazolidin-3-yl)piperidin-1-yl]pyrazine-2-carboxamide
• PubChem CID: 177195741
• Molecular Formula: C39H45F2N9O5
• Molecular Weight: 757.84 g/mol
• Exact Mass: 757.35
• IUPAC Name: 3-[4-[1-[[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]azetidin-3-yl]methyl]piperidin-4-yl]anilino]-5-[(3R)-3-(2-oxo-1,3-oxazolidin-3-yl)piperidin-1-yl]pyrazine-2-carboxamide
• SMILES: NC(=O)c1ncc(N2CCC[C@@H](N3CCOC3=O)C2)nc1Nc1ccc(C2CCN(CC3CN(c4cc(F)c([C@H]5CCC(=O)NC5=O)c(F)c4)C3)CC2)cc1
• InChI: InChI=1S/C39H45F2N9O5/c40-30-16-28(17-31(41)34(30)29-7-8-33(51)46-38(29)53)49-20-23(21-49)19-47-12-9-25(10-13-47)24-3-5-26(6-4-24)44-37-35(36(42)52)43-18-32(45-37)48-11-1-2-27(22-48)50-14-15-55-39(50)54/h3-6,16-18,23,25,27,29H,1-2,7-15,19-22H2,(H2,42,52)(H,44,45)(H,46,51,53)/t27-,29-/m1/s1
• InChIKey: IBWZDOFLLKWFJH-XRKRLSELSA-N
• XLogP: 3.85
• TPSA: 166.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.84
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-[[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]azetidin-3-yl]methyl]piperidin-4-yl]anilino]-5-[(3R)-3-(2-oxo-1,3-oxazolidin-3-yl)piperidin-1-yl]pyrazine-2-carboxamide?

The IUPAC name of 3-[4-[1-[[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]azetidin-3-yl]methyl]piperidin-4-yl]anilino]-5-[(3R)-3-(2-oxo-1,3-oxazolidin-3-yl)piperidin-1-yl]pyrazine-2-carboxamide (CID 177195741) is 3-[4-[1-[[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]azetidin-3-yl]methyl]piperidin-4-yl]anilino]-5-[(3R)-3-(2-oxo-1,3-oxazolidin-3-yl)piperidin-1-yl]pyrazine-2-carboxamide.

What is the SMILES notation for 3-[4-[1-[[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]azetidin-3-yl]methyl]piperidin-4-yl]anilino]-5-[(3R)-3-(2-oxo-1,3-oxazolidin-3-yl)piperidin-1-yl]pyrazine-2-carboxamide?

The canonical SMILES for 3-[4-[1-[[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]azetidin-3-yl]methyl]piperidin-4-yl]anilino]-5-[(3R)-3-(2-oxo-1,3-oxazolidin-3-yl)piperidin-1-yl]pyrazine-2-carboxamide is NC(=O)c1ncc(N2CCC[C@@H](N3CCOC3=O)C2)nc1Nc1ccc(C2CCN(CC3CN(c4cc(F)c([C@H]5CCC(=O)NC5=O)c(F)c4)C3)CC2)cc1.

What is the InChIKey of 3-[4-[1-[[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]azetidin-3-yl]methyl]piperidin-4-yl]anilino]-5-[(3R)-3-(2-oxo-1,3-oxazolidin-3-yl)piperidin-1-yl]pyrazine-2-carboxamide?

The InChIKey is IBWZDOFLLKWFJH-XRKRLSELSA-N. The full InChI is InChI=1S/C39H45F2N9O5/c40-30-16-28(17-31(41)34(30)29-7-8-33(51)46-38(29)53)49-20-23(21-49)19-47-12-9-25(10-13-47)24-3-5-26(6-4-24)44-37-35(36(42)52)43-18-32(45-37)48-11-1-2-27(22-48)50-14-15-55-39(50)54/h3-6,16-18,23,25,27,29H,1-2,7-15,19-22H2,(H2,42,52)(H,44,45)(H,46,51,53)/t27-,29-/m1/s1.

What are the key properties of 3-[4-[1-[[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]azetidin-3-yl]methyl]piperidin-4-yl]anilino]-5-[(3R)-3-(2-oxo-1,3-oxazolidin-3-yl)piperidin-1-yl]pyrazine-2-carboxamide?

3-[4-[1-[[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]azetidin-3-yl]methyl]piperidin-4-yl]anilino]-5-[(3R)-3-(2-oxo-1,3-oxazolidin-3-yl)piperidin-1-yl]pyrazine-2-carboxamide has a molecular weight of 757.84 g/mol, XLogP of 3.85, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[1-[[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]azetidin-3-yl]methyl]piperidin-4-yl]anilino]-5-[(3R)-3-(2-oxo-1,3-oxazolidin-3-yl)piperidin-1-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 177195741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).