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

C32H39ClF2N6O3 — CID 134141925

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

N-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-N-(3,5-dimethoxyphenyl)-3-[1-(oxan-4-ylmethyl)pyrazol-4-yl]quinoxalin-6-amine;hydrochloride (PubChem CID 134141925) has the molecular formula C32H39ClF2N6O3 and a molecular weight of 629.15 g/mol. Its IUPAC name is N-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-N-(3,5-dimethoxyphenyl)-3-[1-(oxan-4-ylmethyl)pyrazol-4-yl]quinoxalin-6-amine;hydrochloride.

Molecular Properties

• Compound Name: N-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-N-(3,5-dimethoxyphenyl)-3-[1-(oxan-4-ylmethyl)pyrazol-4-yl]quinoxalin-6-amine;hydrochloride
• PubChem CID: 134141925
• Molecular Formula: C32H39ClF2N6O3
• Molecular Weight: 629.15 g/mol
• Exact Mass: 628.27
• IUPAC Name: N-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-N-(3,5-dimethoxyphenyl)-3-[1-(oxan-4-ylmethyl)pyrazol-4-yl]quinoxalin-6-amine;hydrochloride
• SMILES: COc1cc(OC)cc(N(CCCN2CCC(F)(F)C2)c2ccc3ncc(-c4cnn(CC5CCOCC5)c4)nc3c2)c1.Cl
• InChI: InChI=1S/C32H38F2N6O3.ClH/c1-41-27-14-26(15-28(17-27)42-2)40(10-3-9-38-11-8-32(33,34)22-38)25-4-5-29-30(16-25)37-31(19-35-29)24-18-36-39(21-24)20-23-6-12-43-13-7-23;/h4-5,14-19,21,23H,3,6-13,20,22H2,1-2H3;1H
• InChIKey: PKDWWWNNWJXIJE-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 77.77 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.15
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-N-(3,5-dimethoxyphenyl)-3-[1-(oxan-4-ylmethyl)pyrazol-4-yl]quinoxalin-6-amine;hydrochloride?

The IUPAC name of N-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-N-(3,5-dimethoxyphenyl)-3-[1-(oxan-4-ylmethyl)pyrazol-4-yl]quinoxalin-6-amine;hydrochloride (CID 134141925) is N-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-N-(3,5-dimethoxyphenyl)-3-[1-(oxan-4-ylmethyl)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-[1-(oxan-4-ylmethyl)pyrazol-4-yl]quinoxalin-6-amine;hydrochloride?

The canonical SMILES for N-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-N-(3,5-dimethoxyphenyl)-3-[1-(oxan-4-ylmethyl)pyrazol-4-yl]quinoxalin-6-amine;hydrochloride is COc1cc(OC)cc(N(CCCN2CCC(F)(F)C2)c2ccc3ncc(-c4cnn(CC5CCOCC5)c4)nc3c2)c1.Cl.

What is the InChIKey of N-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-N-(3,5-dimethoxyphenyl)-3-[1-(oxan-4-ylmethyl)pyrazol-4-yl]quinoxalin-6-amine;hydrochloride?

The InChIKey is PKDWWWNNWJXIJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38F2N6O3.ClH/c1-41-27-14-26(15-28(17-27)42-2)40(10-3-9-38-11-8-32(33,34)22-38)25-4-5-29-30(16-25)37-31(19-35-29)24-18-36-39(21-24)20-23-6-12-43-13-7-23;/h4-5,14-19,21,23H,3,6-13,20,22H2,1-2H3;1H.

What are the key properties of N-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-N-(3,5-dimethoxyphenyl)-3-[1-(oxan-4-ylmethyl)pyrazol-4-yl]quinoxalin-6-amine;hydrochloride?

N-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-N-(3,5-dimethoxyphenyl)-3-[1-(oxan-4-ylmethyl)pyrazol-4-yl]quinoxalin-6-amine;hydrochloride has a molecular weight of 629.15 g/mol, XLogP of 6.23, 11 rotatable bonds, 0 hydrogen bond donors, and 9 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-[1-(oxan-4-ylmethyl)pyrazol-4-yl]quinoxalin-6-amine;hydrochloride is sourced from PubChem (CID 134141925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).