(2S)-1-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)-3-(2,2,2-trifluoroethylamino)propan-2-ol

C25H27F3N6O3 — CID 67461761

IUPAC(2S)-1-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)-3-(2,2,2-trifluoroethylamino)propan-2-ol
SMILESCOc1cc(OC)cc(N(C[C@@H](O)CNCC(F)(F)F)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIInChI=1S/C25H27F3N6O3/c1-33-13-16(10-31-33)24-12-30-22-5-4-17(8-23(22)32-24)34(14-19(35)11-29-15-25(26,27)28)18-6-20(36-2)9-21(7-18)37-3/h4-10,12-13,19,29,35H,11,14-15H2,1-3H3/t19-/m0/s1
InChIKeyNYYKCMGNIZNHAN-IBGZPJMESA-N
MW516.52 g/mol
LogP3.70
Rot. Bonds10

About (2S)-1-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)-3-(2,2,2-trifluoroethylamino)propan-2-ol

(2S)-1-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)-3-(2,2,2-trifluoroethylamino)propan-2-ol (PubChem CID 67461761) has the molecular formula C25H27F3N6O3 and a molecular weight of 516.52 g/mol. Its IUPAC name is (2S)-1-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)-3-(2,2,2-trifluoroethylamino)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)-3-(2,2,2-trifluoroethylamino)propan-2-ol
PubChem CID67461761
Molecular FormulaC25H27F3N6O3
Molecular Weight516.52 g/mol
Exact Mass516.21
IUPAC Name(2S)-1-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)-3-(2,2,2-trifluoroethylamino)propan-2-ol
SMILESCOc1cc(OC)cc(N(C[C@@H](O)CNCC(F)(F)F)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIInChI=1S/C25H27F3N6O3/c1-33-13-16(10-31-33)24-12-30-22-5-4-17(8-23(22)32-24)34(14-19(35)11-29-15-25(26,27)28)18-6-20(36-2)9-21(7-18)37-3/h4-10,12-13,19,29,35H,11,14-15H2,1-3H3/t19-/m0/s1
InChIKeyNYYKCMGNIZNHAN-IBGZPJMESA-N
XLogP3.70
TPSA97.56 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.52
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)-3-(2,2,2-trifluoroethylamino)propan-2-ol?
The IUPAC name of (2S)-1-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)-3-(2,2,2-trifluoroethylamino)propan-2-ol (CID 67461761) is (2S)-1-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)-3-(2,2,2-trifluoroethylamino)propan-2-ol.
What is the SMILES notation for (2S)-1-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)-3-(2,2,2-trifluoroethylamino)propan-2-ol?
The canonical SMILES for (2S)-1-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)-3-(2,2,2-trifluoroethylamino)propan-2-ol is COc1cc(OC)cc(N(C[C@@H](O)CNCC(F)(F)F)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.
What is the InChIKey of (2S)-1-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)-3-(2,2,2-trifluoroethylamino)propan-2-ol?
The InChIKey is NYYKCMGNIZNHAN-IBGZPJMESA-N. The full InChI is InChI=1S/C25H27F3N6O3/c1-33-13-16(10-31-33)24-12-30-22-5-4-17(8-23(22)32-24)34(14-19(35)11-29-15-25(26,27)28)18-6-20(36-2)9-21(7-18)37-3/h4-10,12-13,19,29,35H,11,14-15H2,1-3H3/t19-/m0/s1.
What are the key properties of (2S)-1-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)-3-(2,2,2-trifluoroethylamino)propan-2-ol?
(2S)-1-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)-3-(2,2,2-trifluoroethylamino)propan-2-ol has a molecular weight of 516.52 g/mol, XLogP of 3.70, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)-3-(2,2,2-trifluoroethylamino)propan-2-ol is sourced from PubChem (CID 67461761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).