N'-[3,5-bis(trideuteriomethoxy)phenyl]-N-(2,2-difluoropropyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]propane-1,3-diamine;1-N-(2,2-difluoropropyl)-2-N-(3,5-dimethoxyphenyl)-2-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]propane-1,2-diamine;3-methoxy-5-[[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-[2-(propan-2-ylamino)ethyl]amino]phenol;3-methoxy-5-[[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-propylamino]phenol

C98H111F4N23O8 — CID 157508921

About N'-[3,5-bis(trideuteriomethoxy)phenyl]-N-(2,2-difluoropropyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]propane-1,3-diamine;1-N-(2,2-difluoropropyl)-2-N-(3,5-dimethoxyphenyl)-2-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]propane-1,2-diamine;3-methoxy-5-[[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-[2-(propan-2-ylamino)ethyl]amino]phenol;3-methoxy-5-[[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-propylamino]phenol

N'-[3,5-bis(trideuteriomethoxy)phenyl]-N-(2,2-difluoropropyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]propane-1,3-diamine;1-N-(2,2-difluoropropyl)-2-N-(3,5-dimethoxyphenyl)-2-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]propane-1,2-diamine;3-methoxy-5-[[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-[2-(propan-2-ylamino)ethyl]amino]phenol;3-methoxy-5-[[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-propylamino]phenol (PubChem CID 157508921) has the molecular formula C98H111F4N23O8 and a molecular weight of 1821.10 g/mol. Its IUPAC name is N'-[3,5-bis(trideuteriomethoxy)phenyl]-N-(2,2-difluoropropyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]propane-1,3-diamine;1-N-(2,2-difluoropropyl)-2-N-(3,5-dimethoxyphenyl)-2-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]propane-1,2-diamine;3-methoxy-5-[[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-[2-(propan-2-ylamino)ethyl]amino]phenol;3-methoxy-5-[[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-propylamino]phenol.

Molecular Properties

• Compound Name: N'-[3,5-bis(trideuteriomethoxy)phenyl]-N-(2,2-difluoropropyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]propane-1,3-diamine;1-N-(2,2-difluoropropyl)-2-N-(3,5-dimethoxyphenyl)-2-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]propane-1,2-diamine;3-methoxy-5-[[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-[2-(propan-2-ylamino)ethyl]amino]phenol;3-methoxy-5-[[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-propylamino]phenol
• PubChem CID: 157508921
• Molecular Formula: C98H111F4N23O8
• Molecular Weight: 1821.10 g/mol
• Exact Mass: 1820.93
• IUPAC Name: N'-[3,5-bis(trideuteriomethoxy)phenyl]-N-(2,2-difluoropropyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]propane-1,3-diamine;1-N-(2,2-difluoropropyl)-2-N-(3,5-dimethoxyphenyl)-2-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]propane-1,2-diamine;3-methoxy-5-[[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-[2-(propan-2-ylamino)ethyl]amino]phenol;3-methoxy-5-[[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-propylamino]phenol
• SMILES: [2H]C([2H])([2H])OC1=CC(=CC(=C1)N(CCCNCC(C)(F)F)C2=CC3=NC(=CN=C3C=C2)C4=CN(N=C4)C)OC([2H])([2H])[2H].CCCN(C1=CC2=NC(=CN=C2C=C1)C3=CN(N=C3)C)C4=CC(=CC(=C4)OC)O.CC(C)NCCN(C1=CC2=NC(=CN=C2C=C1)C3=CN(N=C3)C)C4=CC(=CC(=C4)OC)O.CC(CNCC(C)(F)F)N(C1=CC2=NC(=CN=C2C=C1)C3=CN(N=C3)C)C4=CC(=CC(=C4)OC)OC
• InChI: InChI=1S/2C26H30F2N6O2.C24H28N6O2.C22H23N5O2/c1-17(12-29-16-26(2,27)28)34(20-8-21(35-4)11-22(9-20)36-5)19-6-7-23-24(10-19)32-25(14-30-23)18-13-31-33(3)15-18;1-26(27,28)17-29-8-5-9-34(20-10-21(35-3)13-22(11-20)36-4)19-6-7-23-24(12-19)32-25(15-30-23)18-14-31-33(2)16-18;1-16(2)25-7-8-30(19-9-20(31)12-21(10-19)32-4)18-5-6-22-23(11-18)28-24(14-26-22)17-13-27-29(3)15-17;1-4-7-27(17-8-18(28)11-19(9-17)29-3)16-5-6-20-21(10-16)25-22(13-23-20)15-12-24-26(2)14-15/h6-11,13-15,17,29H,12,16H2,1-5H3;6-7,10-16,29H,5,8-9,17H2,1-4H3;5-6,9-16,25,31H,7-8H2,1-4H3;5-6,8-14,28H,4,7H2,1-3H3/i;3D3,4D3
• InChIKey: BZHGDWUTCXUNKV-KZQOIPGFSA-N
• XLogP: —
• TPSA: 319.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 31
• Rotatable Bonds: 35
• Heavy Atoms: 133
• Complexity: 2450

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1821.10
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[3,5-bis(trideuteriomethoxy)phenyl]-N-(2,2-difluoropropyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]propane-1,3-diamine;1-N-(2,2-difluoropropyl)-2-N-(3,5-dimethoxyphenyl)-2-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]propane-1,2-diamine;3-methoxy-5-[[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-[2-(propan-2-ylamino)ethyl]amino]phenol;3-methoxy-5-[[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-propylamino]phenol?

The IUPAC name of N'-[3,5-bis(trideuteriomethoxy)phenyl]-N-(2,2-difluoropropyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]propane-1,3-diamine;1-N-(2,2-difluoropropyl)-2-N-(3,5-dimethoxyphenyl)-2-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]propane-1,2-diamine;3-methoxy-5-[[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-[2-(propan-2-ylamino)ethyl]amino]phenol;3-methoxy-5-[[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-propylamino]phenol (CID 157508921) is N'-[3,5-bis(trideuteriomethoxy)phenyl]-N-(2,2-difluoropropyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]propane-1,3-diamine;1-N-(2,2-difluoropropyl)-2-N-(3,5-dimethoxyphenyl)-2-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]propane-1,2-diamine;3-methoxy-5-[[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-[2-(propan-2-ylamino)ethyl]amino]phenol;3-methoxy-5-[[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-propylamino]phenol.

What is the SMILES notation for N'-[3,5-bis(trideuteriomethoxy)phenyl]-N-(2,2-difluoropropyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]propane-1,3-diamine;1-N-(2,2-difluoropropyl)-2-N-(3,5-dimethoxyphenyl)-2-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]propane-1,2-diamine;3-methoxy-5-[[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-[2-(propan-2-ylamino)ethyl]amino]phenol;3-methoxy-5-[[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-propylamino]phenol?

The canonical SMILES for N'-[3,5-bis(trideuteriomethoxy)phenyl]-N-(2,2-difluoropropyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]propane-1,3-diamine;1-N-(2,2-difluoropropyl)-2-N-(3,5-dimethoxyphenyl)-2-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]propane-1,2-diamine;3-methoxy-5-[[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-[2-(propan-2-ylamino)ethyl]amino]phenol;3-methoxy-5-[[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-propylamino]phenol is [2H]C([2H])([2H])OC1=CC(=CC(=C1)N(CCCNCC(C)(F)F)C2=CC3=NC(=CN=C3C=C2)C4=CN(N=C4)C)OC([2H])([2H])[2H].CCCN(C1=CC2=NC(=CN=C2C=C1)C3=CN(N=C3)C)C4=CC(=CC(=C4)OC)O.CC(C)NCCN(C1=CC2=NC(=CN=C2C=C1)C3=CN(N=C3)C)C4=CC(=CC(=C4)OC)O.CC(CNCC(C)(F)F)N(C1=CC2=NC(=CN=C2C=C1)C3=CN(N=C3)C)C4=CC(=CC(=C4)OC)OC.

What is the InChIKey of N'-[3,5-bis(trideuteriomethoxy)phenyl]-N-(2,2-difluoropropyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]propane-1,3-diamine;1-N-(2,2-difluoropropyl)-2-N-(3,5-dimethoxyphenyl)-2-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]propane-1,2-diamine;3-methoxy-5-[[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-[2-(propan-2-ylamino)ethyl]amino]phenol;3-methoxy-5-[[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-propylamino]phenol?

The InChIKey is BZHGDWUTCXUNKV-KZQOIPGFSA-N. The full InChI is InChI=1S/2C26H30F2N6O2.C24H28N6O2.C22H23N5O2/c1-17(12-29-16-26(2,27)28)34(20-8-21(35-4)11-22(9-20)36-5)19-6-7-23-24(10-19)32-25(14-30-23)18-13-31-33(3)15-18;1-26(27,28)17-29-8-5-9-34(20-10-21(35-3)13-22(11-20)36-4)19-6-7-23-24(12-19)32-25(15-30-23)18-14-31-33(2)16-18;1-16(2)25-7-8-30(19-9-20(31)12-21(10-19)32-4)18-5-6-22-23(11-18)28-24(14-26-22)17-13-27-29(3)15-17;1-4-7-27(17-8-18(28)11-19(9-17)29-3)16-5-6-20-21(10-16)25-22(13-23-20)15-12-24-26(2)14-15/h6-11,13-15,17,29H,12,16H2,1-5H3;6-7,10-16,29H,5,8-9,17H2,1-4H3;5-6,9-16,25,31H,7-8H2,1-4H3;5-6,8-14,28H,4,7H2,1-3H3/i;3D3,4D3;;.

What are the key properties of N'-[3,5-bis(trideuteriomethoxy)phenyl]-N-(2,2-difluoropropyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]propane-1,3-diamine;1-N-(2,2-difluoropropyl)-2-N-(3,5-dimethoxyphenyl)-2-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]propane-1,2-diamine;3-methoxy-5-[[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-[2-(propan-2-ylamino)ethyl]amino]phenol;3-methoxy-5-[[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-propylamino]phenol?

N'-[3,5-bis(trideuteriomethoxy)phenyl]-N-(2,2-difluoropropyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]propane-1,3-diamine;1-N-(2,2-difluoropropyl)-2-N-(3,5-dimethoxyphenyl)-2-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]propane-1,2-diamine;3-methoxy-5-[[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-[2-(propan-2-ylamino)ethyl]amino]phenol;3-methoxy-5-[[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-propylamino]phenol has a molecular weight of 1821.10 g/mol, XLogP of not available, 35 rotatable bonds, 5 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[3,5-bis(trideuteriomethoxy)phenyl]-N-(2,2-difluoropropyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]propane-1,3-diamine;1-N-(2,2-difluoropropyl)-2-N-(3,5-dimethoxyphenyl)-2-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]propane-1,2-diamine;3-methoxy-5-[[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-[2-(propan-2-ylamino)ethyl]amino]phenol;3-methoxy-5-[[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-propylamino]phenol is sourced from PubChem (CID 157508921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).