2-(2-chloro-5-methoxy-N-[3-(1H-pyrazol-4-yl)quinoxalin-6-yl]anilino)ethanol;N-[2-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)ethyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide;2-[2-(N-[3-(1-ethylpyrazol-4-yl)quinoxalin-6-yl]-3,5-dimethoxyanilino)ethyl]isoindole-1,3-dione — IUPAC name, SMILES, InChIKey & properties

Name: 2-(2-chloro-5-methoxy-N-[3-(1H-pyrazol-4-yl)quinoxalin-6-yl]anilino)ethanol;N-[2-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)ethyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide;2-[2-(N-[3-(1-ethylpyrazol-4-yl)quinoxalin-6-yl]-3,5-dimethoxyanilino)ethyl]isoindole-1,3-dione — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 2-(2-chloro-5-methoxy-N-[3-(1H-pyrazol-4-yl)quinoxalin-6-yl]anilino)ethanol;N-[2-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)ethyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide;2-[2-(N-[3-(1-ethylpyrazol-4-yl)quinoxalin-6-yl]-3,5-dimethoxyanilino)ethyl]isoindole-1,3-dione

2-(2-chloro-5-methoxy-N-[3-(1H-pyrazol-4-yl)quinoxalin-6-yl]anilino)ethanol;N-[2-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)ethyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide;2-[2-(N-[3-(1-ethylpyrazol-4-yl)quinoxalin-6-yl]-3,5-dimethoxyanilino)ethyl]isoindole-1,3-dione (PubChem CID 161254502) has the molecular formula C77H73ClF3N17O10 and a molecular weight of 1488.99 g/mol. Its IUPAC name is 2-(2-chloro-5-methoxy-N-[3-(1H-pyrazol-4-yl)quinoxalin-6-yl]anilino)ethanol;N-[2-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)ethyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide;2-[2-(N-[3-(1-ethylpyrazol-4-yl)quinoxalin-6-yl]-3,5-dimethoxyanilino)ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name	2-(2-chloro-5-methoxy-N-[3-(1H-pyrazol-4-yl)quinoxalin-6-yl]anilino)ethanol;N-[2-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)ethyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide;2-[2-(N-[3-(1-ethylpyrazol-4-yl)quinoxalin-6-yl]-3,5-dimethoxyanilino)ethyl]isoindole-1,3-dione
PubChem CID	161254502
Molecular Formula	C77H73ClF3N17O10
Molecular Weight	1488.99 g/mol
Exact Mass	1487.54
IUPAC Name	2-(2-chloro-5-methoxy-N-[3-(1H-pyrazol-4-yl)quinoxalin-6-yl]anilino)ethanol;N-[2-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)ethyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide;2-[2-(N-[3-(1-ethylpyrazol-4-yl)quinoxalin-6-yl]-3,5-dimethoxyanilino)ethyl]isoindole-1,3-dione
SMILES	CCn1cc(-c2cnc3ccc(N(CCN4C(=O)c5ccccc5C4=O)c4cc(OC)cc(OC)c4)cc3n2)cn1.COc1cc(OC)cc(N(CCNC(=O)C(C)(O)C(F)(F)F)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.COc1ccc(Cl)c(N(CCO)c2ccc3ncc(-c4cn[nH]c4)nc3c2)c1
InChI	InChI=1S/C31H28N6O4.C26H27F3N6O4.C20H18ClN5O2/c1-4-35-19-20(17-33-35)29-18-32-27-10-9-21(15-28(27)34-29)36(22-13-23(40-2)16-24(14-22)41-3)11-12-37-30(38)25-7-5-6-8-26(25)31(37)39;1-25(37,26(27,28)29)24(36)30-7-8-35(18-9-19(38-3)12-20(10-18)39-4)17-5-6-21-22(11-17)33-23(14-31-21)16-13-32-34(2)15-16;1-28-15-3-4-16(21)20(9-15)26(6-7-27)14-2-5-17-18(8-14)25-19(12-22-17)13-10-23-24-11-13/h5-10,13-19H,4,11-12H2,1-3H3;5-6,9-15,37H,7-8H2,1-4H3,(H,30,36);2-5,8-12,27H,6-7H2,1H3,(H,23,24)
InChIKey	VBSIOKSEOVHPCM-UHFFFAOYSA-N
XLogP	12.39
TPSA	304.47 Å²
H-Bond Donors	4
H-Bond Acceptors	24
Rotatable Bonds	24
Heavy Atoms	108
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1488.99
LogP ≤ 5	12.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Analyze 2-(2-chloro-5-methoxy-N-[3-(1H-pyrazol-4-yl)quinoxalin-6-yl]anilino)ethanol;N-[2-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)ethyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide;2-[2-(N-[3-(1-ethylpyrazol-4-yl)quinoxalin-6-yl]-3,5-dimethoxyanilino)ethyl]isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-5-methoxy-N-[3-(1H-pyrazol-4-yl)quinoxalin-6-yl]anilino)ethanol;N-[2-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)ethyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide;2-[2-(N-[3-(1-ethylpyrazol-4-yl)quinoxalin-6-yl]-3,5-dimethoxyanilino)ethyl]isoindole-1,3-dione?

The IUPAC name of 2-(2-chloro-5-methoxy-N-[3-(1H-pyrazol-4-yl)quinoxalin-6-yl]anilino)ethanol;N-[2-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)ethyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide;2-[2-(N-[3-(1-ethylpyrazol-4-yl)quinoxalin-6-yl]-3,5-dimethoxyanilino)ethyl]isoindole-1,3-dione (CID 161254502) is 2-(2-chloro-5-methoxy-N-[3-(1H-pyrazol-4-yl)quinoxalin-6-yl]anilino)ethanol;N-[2-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)ethyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide;2-[2-(N-[3-(1-ethylpyrazol-4-yl)quinoxalin-6-yl]-3,5-dimethoxyanilino)ethyl]isoindole-1,3-dione.

What is the SMILES notation for 2-(2-chloro-5-methoxy-N-[3-(1H-pyrazol-4-yl)quinoxalin-6-yl]anilino)ethanol;N-[2-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)ethyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide;2-[2-(N-[3-(1-ethylpyrazol-4-yl)quinoxalin-6-yl]-3,5-dimethoxyanilino)ethyl]isoindole-1,3-dione?

The canonical SMILES for 2-(2-chloro-5-methoxy-N-[3-(1H-pyrazol-4-yl)quinoxalin-6-yl]anilino)ethanol;N-[2-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)ethyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide;2-[2-(N-[3-(1-ethylpyrazol-4-yl)quinoxalin-6-yl]-3,5-dimethoxyanilino)ethyl]isoindole-1,3-dione is CCn1cc(-c2cnc3ccc(N(CCN4C(=O)c5ccccc5C4=O)c4cc(OC)cc(OC)c4)cc3n2)cn1.COc1cc(OC)cc(N(CCNC(=O)C(C)(O)C(F)(F)F)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.COc1ccc(Cl)c(N(CCO)c2ccc3ncc(-c4cn[nH]c4)nc3c2)c1.

What is the InChIKey of 2-(2-chloro-5-methoxy-N-[3-(1H-pyrazol-4-yl)quinoxalin-6-yl]anilino)ethanol;N-[2-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)ethyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide;2-[2-(N-[3-(1-ethylpyrazol-4-yl)quinoxalin-6-yl]-3,5-dimethoxyanilino)ethyl]isoindole-1,3-dione?

The InChIKey is VBSIOKSEOVHPCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N6O4.C26H27F3N6O4.C20H18ClN5O2/c1-4-35-19-20(17-33-35)29-18-32-27-10-9-21(15-28(27)34-29)36(22-13-23(40-2)16-24(14-22)41-3)11-12-37-30(38)25-7-5-6-8-26(25)31(37)39;1-25(37,26(27,28)29)24(36)30-7-8-35(18-9-19(38-3)12-20(10-18)39-4)17-5-6-21-22(11-17)33-23(14-31-21)16-13-32-34(2)15-16;1-28-15-3-4-16(21)20(9-15)26(6-7-27)14-2-5-17-18(8-14)25-19(12-22-17)13-10-23-24-11-13/h5-10,13-19H,4,11-12H2,1-3H3;5-6,9-15,37H,7-8H2,1-4H3,(H,30,36);2-5,8-12,27H,6-7H2,1H3,(H,23,24).

What are the key properties of 2-(2-chloro-5-methoxy-N-[3-(1H-pyrazol-4-yl)quinoxalin-6-yl]anilino)ethanol;N-[2-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)ethyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide;2-[2-(N-[3-(1-ethylpyrazol-4-yl)quinoxalin-6-yl]-3,5-dimethoxyanilino)ethyl]isoindole-1,3-dione?

Where does this data come from?

All data for 2-(2-chloro-5-methoxy-N-[3-(1H-pyrazol-4-yl)quinoxalin-6-yl]anilino)ethanol;N-[2-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)ethyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide;2-[2-(N-[3-(1-ethylpyrazol-4-yl)quinoxalin-6-yl]-3,5-dimethoxyanilino)ethyl]isoindole-1,3-dione is sourced from PubChem (CID 161254502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).