N-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-N-(3,5-dimethoxyphenyl)-3-(1H-pyrazol-4-yl)quinoxalin-6-amine;hydrochloride

C26H29ClF2N6O2 — CID 134142457

IUPACN-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-N-(3,5-dimethoxyphenyl)-3-(1H-pyrazol-4-yl)quinoxalin-6-amine;hydrochloride
SMILESCOc1cc(OC)cc(N(CCCN2CCC(F)(F)C2)c2ccc3ncc(-c4cn[nH]c4)nc3c2)c1.Cl
InChIInChI=1S/C26H28F2N6O2.ClH/c1-35-21-10-20(11-22(13-21)36-2)34(8-3-7-33-9-6-26(27,28)17-33)19-4-5-23-24(12-19)32-25(16-29-23)18-14-30-31-15-18;/h4-5,10-16H,3,6-9,17H2,1-2H3,(H,30,31);1H
InChIKeyXYDJGMNTBSEQFA-UHFFFAOYSA-N
MW531.01 g/mol
LogP5.33
Rot. Bonds9

About N-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-N-(3,5-dimethoxyphenyl)-3-(1H-pyrazol-4-yl)quinoxalin-6-amine;hydrochloride

N-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-N-(3,5-dimethoxyphenyl)-3-(1H-pyrazol-4-yl)quinoxalin-6-amine;hydrochloride (PubChem CID 134142457) has the molecular formula C26H29ClF2N6O2 and a molecular weight of 531.01 g/mol. Its IUPAC name is N-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-N-(3,5-dimethoxyphenyl)-3-(1H-pyrazol-4-yl)quinoxalin-6-amine;hydrochloride.

Molecular Properties

Compound NameN-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-N-(3,5-dimethoxyphenyl)-3-(1H-pyrazol-4-yl)quinoxalin-6-amine;hydrochloride
PubChem CID134142457
Molecular FormulaC26H29ClF2N6O2
Molecular Weight531.01 g/mol
Exact Mass530.20
IUPAC NameN-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-N-(3,5-dimethoxyphenyl)-3-(1H-pyrazol-4-yl)quinoxalin-6-amine;hydrochloride
SMILESCOc1cc(OC)cc(N(CCCN2CCC(F)(F)C2)c2ccc3ncc(-c4cn[nH]c4)nc3c2)c1.Cl
InChIInChI=1S/C26H28F2N6O2.ClH/c1-35-21-10-20(11-22(13-21)36-2)34(8-3-7-33-9-6-26(27,28)17-33)19-4-5-23-24(12-19)32-25(16-29-23)18-14-30-31-15-18;/h4-5,10-16H,3,6-9,17H2,1-2H3,(H,30,31);1H
InChIKeyXYDJGMNTBSEQFA-UHFFFAOYSA-N
XLogP5.33
TPSA79.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.01
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-N-(3,5-dimethoxyphenyl)-3-(1H-pyrazol-4-yl)quinoxalin-6-amine;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-N-(3,5-dimethoxyphenyl)-3-(1H-pyrazol-4-yl)quinoxalin-6-amine;hydrochloride?
The IUPAC name of N-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-N-(3,5-dimethoxyphenyl)-3-(1H-pyrazol-4-yl)quinoxalin-6-amine;hydrochloride (CID 134142457) is N-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-N-(3,5-dimethoxyphenyl)-3-(1H-pyrazol-4-yl)quinoxalin-6-amine;hydrochloride.
What is the SMILES notation for N-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-N-(3,5-dimethoxyphenyl)-3-(1H-pyrazol-4-yl)quinoxalin-6-amine;hydrochloride?
The canonical SMILES for N-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-N-(3,5-dimethoxyphenyl)-3-(1H-pyrazol-4-yl)quinoxalin-6-amine;hydrochloride is COc1cc(OC)cc(N(CCCN2CCC(F)(F)C2)c2ccc3ncc(-c4cn[nH]c4)nc3c2)c1.Cl.
What is the InChIKey of N-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-N-(3,5-dimethoxyphenyl)-3-(1H-pyrazol-4-yl)quinoxalin-6-amine;hydrochloride?
The InChIKey is XYDJGMNTBSEQFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N6O2.ClH/c1-35-21-10-20(11-22(13-21)36-2)34(8-3-7-33-9-6-26(27,28)17-33)19-4-5-23-24(12-19)32-25(16-29-23)18-14-30-31-15-18;/h4-5,10-16H,3,6-9,17H2,1-2H3,(H,30,31);1H.
What are the key properties of N-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-N-(3,5-dimethoxyphenyl)-3-(1H-pyrazol-4-yl)quinoxalin-6-amine;hydrochloride?
N-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-N-(3,5-dimethoxyphenyl)-3-(1H-pyrazol-4-yl)quinoxalin-6-amine;hydrochloride has a molecular weight of 531.01 g/mol, XLogP of 5.33, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-N-(3,5-dimethoxyphenyl)-3-(1H-pyrazol-4-yl)quinoxalin-6-amine;hydrochloride is sourced from PubChem (CID 134142457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).