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

C26H28F2N6O2 — CID 54591126

IUPACN-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-N-(3,5-dimethoxyphenyl)-3-(1H-pyrazol-4-yl)quinoxalin-6-amine
SMILESCOc1cc(OC)cc(N(CCCN2CCC(F)(F)C2)c2ccc3ncc(-c4cn[nH]c4)nc3c2)c1
InChIInChI=1S/C26H28F2N6O2/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)
InChIKeyPIOVDHZNDKMBCX-UHFFFAOYSA-N
MW494.55 g/mol
LogP4.91
Rot. Bonds9

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

N-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-N-(3,5-dimethoxyphenyl)-3-(1H-pyrazol-4-yl)quinoxalin-6-amine (PubChem CID 54591126) has the molecular formula C26H28F2N6O2 and a molecular weight of 494.55 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.

Molecular Properties

Compound NameN-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-N-(3,5-dimethoxyphenyl)-3-(1H-pyrazol-4-yl)quinoxalin-6-amine
PubChem CID54591126
Molecular FormulaC26H28F2N6O2
Molecular Weight494.55 g/mol
Exact Mass494.22
IUPAC NameN-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-N-(3,5-dimethoxyphenyl)-3-(1H-pyrazol-4-yl)quinoxalin-6-amine
SMILESCOc1cc(OC)cc(N(CCCN2CCC(F)(F)C2)c2ccc3ncc(-c4cn[nH]c4)nc3c2)c1
InChIInChI=1S/C26H28F2N6O2/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)
InChIKeyPIOVDHZNDKMBCX-UHFFFAOYSA-N
XLogP4.91
TPSA79.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.55
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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?
The IUPAC name of N-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-N-(3,5-dimethoxyphenyl)-3-(1H-pyrazol-4-yl)quinoxalin-6-amine (CID 54591126) is N-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-N-(3,5-dimethoxyphenyl)-3-(1H-pyrazol-4-yl)quinoxalin-6-amine.
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?
The canonical SMILES for N-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-N-(3,5-dimethoxyphenyl)-3-(1H-pyrazol-4-yl)quinoxalin-6-amine is COc1cc(OC)cc(N(CCCN2CCC(F)(F)C2)c2ccc3ncc(-c4cn[nH]c4)nc3c2)c1.
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?
The InChIKey is PIOVDHZNDKMBCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N6O2/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).
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?
N-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-N-(3,5-dimethoxyphenyl)-3-(1H-pyrazol-4-yl)quinoxalin-6-amine has a molecular weight of 494.55 g/mol, XLogP of 4.91, 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 is sourced from PubChem (CID 54591126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).