3-(N-[3-[1-(3-aminopropyl)pyrazol-4-yl]quinoxalin-6-yl]-3,5-dimethoxyanilino)-1,1,1-trifluoropropan-2-ol

C25H27F3N6O3 — CID 67465708

IUPAC3-(N-[3-[1-(3-aminopropyl)pyrazol-4-yl]quinoxalin-6-yl]-3,5-dimethoxyanilino)-1,1,1-trifluoropropan-2-ol
SMILESCOc1cc(OC)cc(N(CC(O)C(F)(F)F)c2ccc3ncc(-c4cnn(CCCN)c4)nc3c2)c1
InChIInChI=1S/C25H27F3N6O3/c1-36-19-8-18(9-20(11-19)37-2)34(15-24(35)25(26,27)28)17-4-5-21-22(10-17)32-23(13-30-21)16-12-31-33(14-16)7-3-6-29/h4-5,8-14,24,35H,3,6-7,15,29H2,1-2H3
InChIKeyWRSYRDYMLSQTFT-UHFFFAOYSA-N
MW516.52 g/mol
LogP3.92
Rot. Bonds10

About 3-(N-[3-[1-(3-aminopropyl)pyrazol-4-yl]quinoxalin-6-yl]-3,5-dimethoxyanilino)-1,1,1-trifluoropropan-2-ol

3-(N-[3-[1-(3-aminopropyl)pyrazol-4-yl]quinoxalin-6-yl]-3,5-dimethoxyanilino)-1,1,1-trifluoropropan-2-ol (PubChem CID 67465708) has the molecular formula C25H27F3N6O3 and a molecular weight of 516.52 g/mol. Its IUPAC name is 3-(N-[3-[1-(3-aminopropyl)pyrazol-4-yl]quinoxalin-6-yl]-3,5-dimethoxyanilino)-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name3-(N-[3-[1-(3-aminopropyl)pyrazol-4-yl]quinoxalin-6-yl]-3,5-dimethoxyanilino)-1,1,1-trifluoropropan-2-ol
PubChem CID67465708
Molecular FormulaC25H27F3N6O3
Molecular Weight516.52 g/mol
Exact Mass516.21
IUPAC Name3-(N-[3-[1-(3-aminopropyl)pyrazol-4-yl]quinoxalin-6-yl]-3,5-dimethoxyanilino)-1,1,1-trifluoropropan-2-ol
SMILESCOc1cc(OC)cc(N(CC(O)C(F)(F)F)c2ccc3ncc(-c4cnn(CCCN)c4)nc3c2)c1
InChIInChI=1S/C25H27F3N6O3/c1-36-19-8-18(9-20(11-19)37-2)34(15-24(35)25(26,27)28)17-4-5-21-22(10-17)32-23(13-30-21)16-12-31-33(14-16)7-3-6-29/h4-5,8-14,24,35H,3,6-7,15,29H2,1-2H3
InChIKeyWRSYRDYMLSQTFT-UHFFFAOYSA-N
XLogP3.92
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.52
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-(N-[3-[1-(3-aminopropyl)pyrazol-4-yl]quinoxalin-6-yl]-3,5-dimethoxyanilino)-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 3-(N-[3-[1-(3-aminopropyl)pyrazol-4-yl]quinoxalin-6-yl]-3,5-dimethoxyanilino)-1,1,1-trifluoropropan-2-ol (CID 67465708) is 3-(N-[3-[1-(3-aminopropyl)pyrazol-4-yl]quinoxalin-6-yl]-3,5-dimethoxyanilino)-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 3-(N-[3-[1-(3-aminopropyl)pyrazol-4-yl]quinoxalin-6-yl]-3,5-dimethoxyanilino)-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 3-(N-[3-[1-(3-aminopropyl)pyrazol-4-yl]quinoxalin-6-yl]-3,5-dimethoxyanilino)-1,1,1-trifluoropropan-2-ol is COc1cc(OC)cc(N(CC(O)C(F)(F)F)c2ccc3ncc(-c4cnn(CCCN)c4)nc3c2)c1.
What is the InChIKey of 3-(N-[3-[1-(3-aminopropyl)pyrazol-4-yl]quinoxalin-6-yl]-3,5-dimethoxyanilino)-1,1,1-trifluoropropan-2-ol?
The InChIKey is WRSYRDYMLSQTFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N6O3/c1-36-19-8-18(9-20(11-19)37-2)34(15-24(35)25(26,27)28)17-4-5-21-22(10-17)32-23(13-30-21)16-12-31-33(14-16)7-3-6-29/h4-5,8-14,24,35H,3,6-7,15,29H2,1-2H3.
What are the key properties of 3-(N-[3-[1-(3-aminopropyl)pyrazol-4-yl]quinoxalin-6-yl]-3,5-dimethoxyanilino)-1,1,1-trifluoropropan-2-ol?
3-(N-[3-[1-(3-aminopropyl)pyrazol-4-yl]quinoxalin-6-yl]-3,5-dimethoxyanilino)-1,1,1-trifluoropropan-2-ol has a molecular weight of 516.52 g/mol, XLogP of 3.92, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-[3-[1-(3-aminopropyl)pyrazol-4-yl]quinoxalin-6-yl]-3,5-dimethoxyanilino)-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 67465708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).