N-[3,5-bis(trideuteriomethoxy)phenyl]-1,1,2,2,3,3-hexadeuterio-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine;[(2S)-3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)-1,1,1-trifluoropropan-2-yl] acetate;(2R)-1-(3,5-dimethoxy-N-[3-(1-propan-2-ylpyrazol-4-yl)quinoxalin-6-yl]anilino)-3-methoxypropan-2-ol

C76H82F6N16O10 — CID 161166365

IUPACN-[3,5-bis(trideuteriomethoxy)phenyl]-1,1,2,2,3,3-hexadeuterio-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine;[(2S)-3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)-1,1,1-trifluoropropan-2-yl] acetate;(2R)-1-(3,5-dimethoxy-N-[3-(1-propan-2-ylpyrazol-4-yl)quinoxalin-6-yl]anilino)-3-methoxypropan-2-ol
SMILESCOC[C@H](O)CN(c1cc(OC)cc(OC)c1)c1ccc2ncc(-c3cnn(C(C)C)c3)nc2c1.COc1cc(OC)cc(N(C[C@H](OC(C)=O)C(F)(F)F)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.[2H]C([2H])([2H])Oc1cc(OC([2H])([2H])[2H])cc(N(c2ccc3ncc(-c4cnn(C)c4)nc3c2)C([2H])([2H])C([2H])([2H])C([2H])([2H])NCC(F)(F)F)c1
InChIInChI=1S/C26H31N5O4.C25H27F3N6O2.C25H24F3N5O4/c1-17(2)31-14-18(12-28-31)26-13-27-24-7-6-19(10-25(24)29-26)30(15-21(32)16-33-3)20-8-22(34-4)11-23(9-20)35-5;1-33-15-17(13-31-33)24-14-30-22-6-5-18(11-23(22)32-24)34(8-4-7-29-16-25(26,27)28)19-9-20(35-2)12-21(10-19)36-3;1-15(34)37-24(25(26,27)28)14-33(18-7-19(35-3)10-20(8-18)36-4)17-5-6-21-22(9-17)31-23(12-29-21)16-11-30-32(2)13-16/h6-14,17,21,32H,15-16H2,1-5H3;5-6,9-15,29H,4,7-8,16H2,1-3H3;5-13,24H,14H2,1-4H3/t21-;;24-/m1.0/s1/i;2D3,3D3,4D2,7D2,8D2;
InChIKeyUQOZTDVQPWVZQA-YCEHZPEOSA-N
MW1505.66 g/mol
LogP13.64
Rot. Bonds30

About N-[3,5-bis(trideuteriomethoxy)phenyl]-1,1,2,2,3,3-hexadeuterio-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine;[(2S)-3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)-1,1,1-trifluoropropan-2-yl] acetate;(2R)-1-(3,5-dimethoxy-N-[3-(1-propan-2-ylpyrazol-4-yl)quinoxalin-6-yl]anilino)-3-methoxypropan-2-ol

N-[3,5-bis(trideuteriomethoxy)phenyl]-1,1,2,2,3,3-hexadeuterio-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine;[(2S)-3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)-1,1,1-trifluoropropan-2-yl] acetate;(2R)-1-(3,5-dimethoxy-N-[3-(1-propan-2-ylpyrazol-4-yl)quinoxalin-6-yl]anilino)-3-methoxypropan-2-ol (PubChem CID 161166365) has the molecular formula C76H82F6N16O10 and a molecular weight of 1505.66 g/mol. Its IUPAC name is N-[3,5-bis(trideuteriomethoxy)phenyl]-1,1,2,2,3,3-hexadeuterio-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine;[(2S)-3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)-1,1,1-trifluoropropan-2-yl] acetate;(2R)-1-(3,5-dimethoxy-N-[3-(1-propan-2-ylpyrazol-4-yl)quinoxalin-6-yl]anilino)-3-methoxypropan-2-ol.

Molecular Properties

Compound NameN-[3,5-bis(trideuteriomethoxy)phenyl]-1,1,2,2,3,3-hexadeuterio-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine;[(2S)-3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)-1,1,1-trifluoropropan-2-yl] acetate;(2R)-1-(3,5-dimethoxy-N-[3-(1-propan-2-ylpyrazol-4-yl)quinoxalin-6-yl]anilino)-3-methoxypropan-2-ol
PubChem CID161166365
Molecular FormulaC76H82F6N16O10
Molecular Weight1505.66 g/mol
Exact Mass1504.71
IUPAC NameN-[3,5-bis(trideuteriomethoxy)phenyl]-1,1,2,2,3,3-hexadeuterio-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine;[(2S)-3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)-1,1,1-trifluoropropan-2-yl] acetate;(2R)-1-(3,5-dimethoxy-N-[3-(1-propan-2-ylpyrazol-4-yl)quinoxalin-6-yl]anilino)-3-methoxypropan-2-ol
SMILESCOC[C@H](O)CN(c1cc(OC)cc(OC)c1)c1ccc2ncc(-c3cnn(C(C)C)c3)nc2c1.COc1cc(OC)cc(N(C[C@H](OC(C)=O)C(F)(F)F)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.[2H]C([2H])([2H])Oc1cc(OC([2H])([2H])[2H])cc(N(c2ccc3ncc(-c4cnn(C)c4)nc3c2)C([2H])([2H])C([2H])([2H])C([2H])([2H])NCC(F)(F)F)c1
InChIInChI=1S/C26H31N5O4.C25H27F3N6O2.C25H24F3N5O4/c1-17(2)31-14-18(12-28-31)26-13-27-24-7-6-19(10-25(24)29-26)30(15-21(32)16-33-3)20-8-22(34-4)11-23(9-20)35-5;1-33-15-17(13-31-33)24-14-30-22-6-5-18(11-23(22)32-24)34(8-4-7-29-16-25(26,27)28)19-9-20(35-2)12-21(10-19)36-3;1-15(34)37-24(25(26,27)28)14-33(18-7-19(35-3)10-20(8-18)36-4)17-5-6-21-22(9-17)31-23(12-29-21)16-11-30-32(2)13-16/h6-14,17,21,32H,15-16H2,1-5H3;5-6,9-15,29H,4,7-8,16H2,1-3H3;5-13,24H,14H2,1-4H3/t21-;;24-/m1.0/s1/i;2D3,3D3,4D2,7D2,8D2;
InChIKeyUQOZTDVQPWVZQA-YCEHZPEOSA-N
XLogP13.64
TPSA263.69 Ų
H-Bond Donors2
H-Bond Acceptors26
Rotatable Bonds30
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001505.66
LogP ≤ 513.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1026

Analyze N-[3,5-bis(trideuteriomethoxy)phenyl]-1,1,2,2,3,3-hexadeuterio-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine;[(2S)-3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)-1,1,1-trifluoropropan-2-yl] acetate;(2R)-1-(3,5-dimethoxy-N-[3-(1-propan-2-ylpyrazol-4-yl)quinoxalin-6-yl]anilino)-3-methoxypropan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(trideuteriomethoxy)phenyl]-1,1,2,2,3,3-hexadeuterio-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine;[(2S)-3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)-1,1,1-trifluoropropan-2-yl] acetate;(2R)-1-(3,5-dimethoxy-N-[3-(1-propan-2-ylpyrazol-4-yl)quinoxalin-6-yl]anilino)-3-methoxypropan-2-ol?
The IUPAC name of N-[3,5-bis(trideuteriomethoxy)phenyl]-1,1,2,2,3,3-hexadeuterio-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine;[(2S)-3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)-1,1,1-trifluoropropan-2-yl] acetate;(2R)-1-(3,5-dimethoxy-N-[3-(1-propan-2-ylpyrazol-4-yl)quinoxalin-6-yl]anilino)-3-methoxypropan-2-ol (CID 161166365) is N-[3,5-bis(trideuteriomethoxy)phenyl]-1,1,2,2,3,3-hexadeuterio-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine;[(2S)-3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)-1,1,1-trifluoropropan-2-yl] acetate;(2R)-1-(3,5-dimethoxy-N-[3-(1-propan-2-ylpyrazol-4-yl)quinoxalin-6-yl]anilino)-3-methoxypropan-2-ol.
What is the SMILES notation for N-[3,5-bis(trideuteriomethoxy)phenyl]-1,1,2,2,3,3-hexadeuterio-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine;[(2S)-3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)-1,1,1-trifluoropropan-2-yl] acetate;(2R)-1-(3,5-dimethoxy-N-[3-(1-propan-2-ylpyrazol-4-yl)quinoxalin-6-yl]anilino)-3-methoxypropan-2-ol?
The canonical SMILES for N-[3,5-bis(trideuteriomethoxy)phenyl]-1,1,2,2,3,3-hexadeuterio-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine;[(2S)-3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)-1,1,1-trifluoropropan-2-yl] acetate;(2R)-1-(3,5-dimethoxy-N-[3-(1-propan-2-ylpyrazol-4-yl)quinoxalin-6-yl]anilino)-3-methoxypropan-2-ol is COC[C@H](O)CN(c1cc(OC)cc(OC)c1)c1ccc2ncc(-c3cnn(C(C)C)c3)nc2c1.COc1cc(OC)cc(N(C[C@H](OC(C)=O)C(F)(F)F)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.[2H]C([2H])([2H])Oc1cc(OC([2H])([2H])[2H])cc(N(c2ccc3ncc(-c4cnn(C)c4)nc3c2)C([2H])([2H])C([2H])([2H])C([2H])([2H])NCC(F)(F)F)c1.
What is the InChIKey of N-[3,5-bis(trideuteriomethoxy)phenyl]-1,1,2,2,3,3-hexadeuterio-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine;[(2S)-3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)-1,1,1-trifluoropropan-2-yl] acetate;(2R)-1-(3,5-dimethoxy-N-[3-(1-propan-2-ylpyrazol-4-yl)quinoxalin-6-yl]anilino)-3-methoxypropan-2-ol?
The InChIKey is UQOZTDVQPWVZQA-YCEHZPEOSA-N. The full InChI is InChI=1S/C26H31N5O4.C25H27F3N6O2.C25H24F3N5O4/c1-17(2)31-14-18(12-28-31)26-13-27-24-7-6-19(10-25(24)29-26)30(15-21(32)16-33-3)20-8-22(34-4)11-23(9-20)35-5;1-33-15-17(13-31-33)24-14-30-22-6-5-18(11-23(22)32-24)34(8-4-7-29-16-25(26,27)28)19-9-20(35-2)12-21(10-19)36-3;1-15(34)37-24(25(26,27)28)14-33(18-7-19(35-3)10-20(8-18)36-4)17-5-6-21-22(9-17)31-23(12-29-21)16-11-30-32(2)13-16/h6-14,17,21,32H,15-16H2,1-5H3;5-6,9-15,29H,4,7-8,16H2,1-3H3;5-13,24H,14H2,1-4H3/t21-;;24-/m1.0/s1/i;2D3,3D3,4D2,7D2,8D2;.
What are the key properties of N-[3,5-bis(trideuteriomethoxy)phenyl]-1,1,2,2,3,3-hexadeuterio-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine;[(2S)-3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)-1,1,1-trifluoropropan-2-yl] acetate;(2R)-1-(3,5-dimethoxy-N-[3-(1-propan-2-ylpyrazol-4-yl)quinoxalin-6-yl]anilino)-3-methoxypropan-2-ol?
N-[3,5-bis(trideuteriomethoxy)phenyl]-1,1,2,2,3,3-hexadeuterio-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine;[(2S)-3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)-1,1,1-trifluoropropan-2-yl] acetate;(2R)-1-(3,5-dimethoxy-N-[3-(1-propan-2-ylpyrazol-4-yl)quinoxalin-6-yl]anilino)-3-methoxypropan-2-ol has a molecular weight of 1505.66 g/mol, XLogP of 13.64, 30 rotatable bonds, 2 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis(trideuteriomethoxy)phenyl]-1,1,2,2,3,3-hexadeuterio-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine;[(2S)-3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)-1,1,1-trifluoropropan-2-yl] acetate;(2R)-1-(3,5-dimethoxy-N-[3-(1-propan-2-ylpyrazol-4-yl)quinoxalin-6-yl]anilino)-3-methoxypropan-2-ol is sourced from PubChem (CID 161166365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).