N-(2,2-difluoroethyl)-N'-(3,5-dimethoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]ethane-1,2-diamine

C24H26F2N6O2 — CID 88888607

IUPACN-(2,2-difluoroethyl)-N'-(3,5-dimethoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]ethane-1,2-diamine
SMILESCOc1cc(OC)cc(N(CCNCC(F)F)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIInChI=1S/C24H26F2N6O2/c1-31-15-16(12-29-31)23-13-28-21-5-4-17(10-22(21)30-23)32(7-6-27-14-24(25)26)18-8-19(33-2)11-20(9-18)34-3/h4-5,8-13,15,24,27H,6-7,14H2,1-3H3
InChIKeyNEDQSDMNOSMYHF-UHFFFAOYSA-N
MW468.51 g/mol
LogP4.04
Rot. Bonds10

About N-(2,2-difluoroethyl)-N'-(3,5-dimethoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]ethane-1,2-diamine

N-(2,2-difluoroethyl)-N'-(3,5-dimethoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]ethane-1,2-diamine (PubChem CID 88888607) has the molecular formula C24H26F2N6O2 and a molecular weight of 468.51 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-N'-(3,5-dimethoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]ethane-1,2-diamine.

Molecular Properties

Compound NameN-(2,2-difluoroethyl)-N'-(3,5-dimethoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]ethane-1,2-diamine
PubChem CID88888607
Molecular FormulaC24H26F2N6O2
Molecular Weight468.51 g/mol
Exact Mass468.21
IUPAC NameN-(2,2-difluoroethyl)-N'-(3,5-dimethoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]ethane-1,2-diamine
SMILESCOc1cc(OC)cc(N(CCNCC(F)F)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIInChI=1S/C24H26F2N6O2/c1-31-15-16(12-29-31)23-13-28-21-5-4-17(10-22(21)30-23)32(7-6-27-14-24(25)26)18-8-19(33-2)11-20(9-18)34-3/h4-5,8-13,15,24,27H,6-7,14H2,1-3H3
InChIKeyNEDQSDMNOSMYHF-UHFFFAOYSA-N
XLogP4.04
TPSA77.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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5-[4-[7-[3,5-dimethoxy-N-[2-(propan-2-ylamino)ethyl]anilino]quinoxalin-2-yl]pyrazol-1-yl]-N-hydroxypentanamide
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3-[4-[7-[3,5-dimethoxy-N-[2-(propan-2-ylamino)ethyl]anilino]quinoxalin-2-yl]pyrazol-1-yl]-N-hydroxypropanamide
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6-[4-[7-[3,5-dimethoxy-N-[2-(propan-2-ylamino)ethyl]anilino]quinoxalin-2-yl]pyrazol-1-yl]-N-hydroxyhexanamide
CID 168278946
4-[4-[7-[3,5-dimethoxy-N-[2-(propan-2-ylamino)ethyl]anilino]quinoxalin-2-yl]pyrazol-1-yl]-N-hydroxybutanamide
CID 168281471
9-[4-[7-[3,5-dimethoxy-N-[2-(propan-2-ylamino)ethyl]anilino]quinoxalin-2-yl]pyrazol-1-yl]-N-hydroxynonanamide
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N'-(3,5-dimethoxyphenyl)-N'-[2-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-propan-2-ylethane-1,2-diamine
CID 153991507
8-[4-[7-[3,5-dimethoxy-N-[2-(propan-2-ylamino)ethyl]anilino]quinoxalin-2-yl]pyrazol-1-yl]-N-hydroxyoctanamide
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CID 54591049
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CID 67461665
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Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoroethyl)-N'-(3,5-dimethoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]ethane-1,2-diamine?
The IUPAC name of N-(2,2-difluoroethyl)-N'-(3,5-dimethoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]ethane-1,2-diamine (CID 88888607) is N-(2,2-difluoroethyl)-N'-(3,5-dimethoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]ethane-1,2-diamine.
What is the SMILES notation for N-(2,2-difluoroethyl)-N'-(3,5-dimethoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]ethane-1,2-diamine?
The canonical SMILES for N-(2,2-difluoroethyl)-N'-(3,5-dimethoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]ethane-1,2-diamine is COc1cc(OC)cc(N(CCNCC(F)F)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.
What is the InChIKey of N-(2,2-difluoroethyl)-N'-(3,5-dimethoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]ethane-1,2-diamine?
The InChIKey is NEDQSDMNOSMYHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N6O2/c1-31-15-16(12-29-31)23-13-28-21-5-4-17(10-22(21)30-23)32(7-6-27-14-24(25)26)18-8-19(33-2)11-20(9-18)34-3/h4-5,8-13,15,24,27H,6-7,14H2,1-3H3.
What are the key properties of N-(2,2-difluoroethyl)-N'-(3,5-dimethoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]ethane-1,2-diamine?
N-(2,2-difluoroethyl)-N'-(3,5-dimethoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]ethane-1,2-diamine has a molecular weight of 468.51 g/mol, XLogP of 4.04, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoroethyl)-N'-(3,5-dimethoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]ethane-1,2-diamine is sourced from PubChem (CID 88888607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).