3-(3,5-dimethoxy-N-[3-(1-propan-2-ylpyrazol-4-yl)quinoxalin-6-yl]anilino)-1,1,1-trifluoropropan-2-ol

C25H26F3N5O3 — CID 89447446

IUPAC3-(3,5-dimethoxy-N-[3-(1-propan-2-ylpyrazol-4-yl)quinoxalin-6-yl]anilino)-1,1,1-trifluoropropan-2-ol
SMILESCOc1cc(OC)cc(N(CC(O)C(F)(F)F)c2ccc3ncc(-c4cnn(C(C)C)c4)nc3c2)c1
InChIInChI=1S/C25H26F3N5O3/c1-15(2)33-13-16(11-30-33)23-12-29-21-6-5-17(9-22(21)31-23)32(14-24(34)25(26,27)28)18-7-19(35-3)10-20(8-18)36-4/h5-13,15,24,34H,14H2,1-4H3
InChIKeyJXGGHGLZZYBWNG-UHFFFAOYSA-N
MW501.51 g/mol
LogP5.15
Rot. Bonds8

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

3-(3,5-dimethoxy-N-[3-(1-propan-2-ylpyrazol-4-yl)quinoxalin-6-yl]anilino)-1,1,1-trifluoropropan-2-ol (PubChem CID 89447446) has the molecular formula C25H26F3N5O3 and a molecular weight of 501.51 g/mol. Its IUPAC name is 3-(3,5-dimethoxy-N-[3-(1-propan-2-ylpyrazol-4-yl)quinoxalin-6-yl]anilino)-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name3-(3,5-dimethoxy-N-[3-(1-propan-2-ylpyrazol-4-yl)quinoxalin-6-yl]anilino)-1,1,1-trifluoropropan-2-ol
PubChem CID89447446
Molecular FormulaC25H26F3N5O3
Molecular Weight501.51 g/mol
Exact Mass501.20
IUPAC Name3-(3,5-dimethoxy-N-[3-(1-propan-2-ylpyrazol-4-yl)quinoxalin-6-yl]anilino)-1,1,1-trifluoropropan-2-ol
SMILESCOc1cc(OC)cc(N(CC(O)C(F)(F)F)c2ccc3ncc(-c4cnn(C(C)C)c4)nc3c2)c1
InChIInChI=1S/C25H26F3N5O3/c1-15(2)33-13-16(11-30-33)23-12-29-21-6-5-17(9-22(21)31-23)32(14-24(34)25(26,27)28)18-7-19(35-3)10-20(8-18)36-4/h5-13,15,24,34H,14H2,1-4H3
InChIKeyJXGGHGLZZYBWNG-UHFFFAOYSA-N
XLogP5.15
TPSA85.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.51
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethoxy-N-[3-(1-propan-2-ylpyrazol-4-yl)quinoxalin-6-yl]anilino)-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 3-(3,5-dimethoxy-N-[3-(1-propan-2-ylpyrazol-4-yl)quinoxalin-6-yl]anilino)-1,1,1-trifluoropropan-2-ol (CID 89447446) is 3-(3,5-dimethoxy-N-[3-(1-propan-2-ylpyrazol-4-yl)quinoxalin-6-yl]anilino)-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 3-(3,5-dimethoxy-N-[3-(1-propan-2-ylpyrazol-4-yl)quinoxalin-6-yl]anilino)-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 3-(3,5-dimethoxy-N-[3-(1-propan-2-ylpyrazol-4-yl)quinoxalin-6-yl]anilino)-1,1,1-trifluoropropan-2-ol is COc1cc(OC)cc(N(CC(O)C(F)(F)F)c2ccc3ncc(-c4cnn(C(C)C)c4)nc3c2)c1.
What is the InChIKey of 3-(3,5-dimethoxy-N-[3-(1-propan-2-ylpyrazol-4-yl)quinoxalin-6-yl]anilino)-1,1,1-trifluoropropan-2-ol?
The InChIKey is JXGGHGLZZYBWNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N5O3/c1-15(2)33-13-16(11-30-33)23-12-29-21-6-5-17(9-22(21)31-23)32(14-24(34)25(26,27)28)18-7-19(35-3)10-20(8-18)36-4/h5-13,15,24,34H,14H2,1-4H3.
What are the key properties of 3-(3,5-dimethoxy-N-[3-(1-propan-2-ylpyrazol-4-yl)quinoxalin-6-yl]anilino)-1,1,1-trifluoropropan-2-ol?
3-(3,5-dimethoxy-N-[3-(1-propan-2-ylpyrazol-4-yl)quinoxalin-6-yl]anilino)-1,1,1-trifluoropropan-2-ol has a molecular weight of 501.51 g/mol, XLogP of 5.15, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethoxy-N-[3-(1-propan-2-ylpyrazol-4-yl)quinoxalin-6-yl]anilino)-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 89447446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).