N-(3,5-dimethoxyphenyl)-N-[2-[3-(dimethylamino)pyrrolidin-1-yl]ethyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-[3-[4-(trifluoromethyl)piperidin-1-yl]propyl]quinoxalin-6-amine;(3S)-1-[2-(3,5-dimethoxy-N-[3-(1H-pyrazol-4-yl)quinoxalin-6-yl]anilino)ethyl]pyrrolidine-3-carbonitrile

C83H95F3N20O6 — CID 158256999

IUPACN-(3,5-dimethoxyphenyl)-N-[2-[3-(dimethylamino)pyrrolidin-1-yl]ethyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-[3-[4-(trifluoromethyl)piperidin-1-yl]propyl]quinoxalin-6-amine;(3S)-1-[2-(3,5-dimethoxy-N-[3-(1H-pyrazol-4-yl)quinoxalin-6-yl]anilino)ethyl]pyrrolidine-3-carbonitrile
SMILESCOc1cc(OC)cc(N(CCCN2CCC(C(F)(F)F)CC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.COc1cc(OC)cc(N(CCN2CCC(N(C)C)C2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.COc1cc(OC)cc(N(CCN2CC[C@H](C#N)C2)c2ccc3ncc(-c4cn[nH]c4)nc3c2)c1
InChIInChI=1S/C29H33F3N6O2.C28H35N7O2.C26H27N7O2/c1-36-19-20(17-34-36)28-18-33-26-6-5-22(15-27(26)35-28)38(23-13-24(39-2)16-25(14-23)40-3)10-4-9-37-11-7-21(8-12-37)29(30,31)32;1-32(2)22-8-9-34(19-22)10-11-35(23-12-24(36-4)15-25(13-23)37-5)21-6-7-26-27(14-21)31-28(17-29-26)20-16-30-33(3)18-20;1-34-22-9-21(10-23(12-22)35-2)33(8-7-32-6-5-18(13-27)17-32)20-3-4-24-25(11-20)31-26(16-28-24)19-14-29-30-15-19/h5-6,13-19,21H,4,7-12H2,1-3H3;6-7,12-18,22H,8-11,19H2,1-5H3;3-4,9-12,14-16,18H,5-8,17H2,1-2H3,(H,29,30)/t;;18-/m..1/s1
InChIKeyGHKDKMKXWFJSOI-WIOFRLMBSA-N
MW1525.80 g/mol
LogP13.69
Rot. Bonds26

About N-(3,5-dimethoxyphenyl)-N-[2-[3-(dimethylamino)pyrrolidin-1-yl]ethyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-[3-[4-(trifluoromethyl)piperidin-1-yl]propyl]quinoxalin-6-amine;(3S)-1-[2-(3,5-dimethoxy-N-[3-(1H-pyrazol-4-yl)quinoxalin-6-yl]anilino)ethyl]pyrrolidine-3-carbonitrile

N-(3,5-dimethoxyphenyl)-N-[2-[3-(dimethylamino)pyrrolidin-1-yl]ethyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-[3-[4-(trifluoromethyl)piperidin-1-yl]propyl]quinoxalin-6-amine;(3S)-1-[2-(3,5-dimethoxy-N-[3-(1H-pyrazol-4-yl)quinoxalin-6-yl]anilino)ethyl]pyrrolidine-3-carbonitrile (PubChem CID 158256999) has the molecular formula C83H95F3N20O6 and a molecular weight of 1525.80 g/mol. Its IUPAC name is N-(3,5-dimethoxyphenyl)-N-[2-[3-(dimethylamino)pyrrolidin-1-yl]ethyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-[3-[4-(trifluoromethyl)piperidin-1-yl]propyl]quinoxalin-6-amine;(3S)-1-[2-(3,5-dimethoxy-N-[3-(1H-pyrazol-4-yl)quinoxalin-6-yl]anilino)ethyl]pyrrolidine-3-carbonitrile.

Molecular Properties

Compound NameN-(3,5-dimethoxyphenyl)-N-[2-[3-(dimethylamino)pyrrolidin-1-yl]ethyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-[3-[4-(trifluoromethyl)piperidin-1-yl]propyl]quinoxalin-6-amine;(3S)-1-[2-(3,5-dimethoxy-N-[3-(1H-pyrazol-4-yl)quinoxalin-6-yl]anilino)ethyl]pyrrolidine-3-carbonitrile
PubChem CID158256999
Molecular FormulaC83H95F3N20O6
Molecular Weight1525.80 g/mol
Exact Mass1524.77
IUPAC NameN-(3,5-dimethoxyphenyl)-N-[2-[3-(dimethylamino)pyrrolidin-1-yl]ethyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-[3-[4-(trifluoromethyl)piperidin-1-yl]propyl]quinoxalin-6-amine;(3S)-1-[2-(3,5-dimethoxy-N-[3-(1H-pyrazol-4-yl)quinoxalin-6-yl]anilino)ethyl]pyrrolidine-3-carbonitrile
SMILESCOc1cc(OC)cc(N(CCCN2CCC(C(F)(F)F)CC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.COc1cc(OC)cc(N(CCN2CCC(N(C)C)C2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.COc1cc(OC)cc(N(CCN2CC[C@H](C#N)C2)c2ccc3ncc(-c4cn[nH]c4)nc3c2)c1
InChIInChI=1S/C29H33F3N6O2.C28H35N7O2.C26H27N7O2/c1-36-19-20(17-34-36)28-18-33-26-6-5-22(15-27(26)35-28)38(23-13-24(39-2)16-25(14-23)40-3)10-4-9-37-11-7-21(8-12-37)29(30,31)32;1-32(2)22-8-9-34(19-22)10-11-35(23-12-24(36-4)15-25(13-23)37-5)21-6-7-26-27(14-21)31-28(17-29-26)20-16-30-33(3)18-20;1-34-22-9-21(10-23(12-22)35-2)33(8-7-32-6-5-18(13-27)17-32)20-3-4-24-25(11-20)31-26(16-28-24)19-14-29-30-15-19/h5-6,13-19,21H,4,7-12H2,1-3H3;6-7,12-18,22H,8-11,19H2,1-5H3;3-4,9-12,14-16,18H,5-8,17H2,1-2H3,(H,29,30)/t;;18-/m..1/s1
InChIKeyGHKDKMKXWFJSOI-WIOFRLMBSA-N
XLogP13.69
TPSA243.51 Ų
H-Bond Donors1
H-Bond Acceptors25
Rotatable Bonds26
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001525.80
LogP ≤ 513.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1025

Analyze N-(3,5-dimethoxyphenyl)-N-[2-[3-(dimethylamino)pyrrolidin-1-yl]ethyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-[3-[4-(trifluoromethyl)piperidin-1-yl]propyl]quinoxalin-6-amine;(3S)-1-[2-(3,5-dimethoxy-N-[3-(1H-pyrazol-4-yl)quinoxalin-6-yl]anilino)ethyl]pyrrolidine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethoxyphenyl)-N-[2-[3-(dimethylamino)pyrrolidin-1-yl]ethyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-[3-[4-(trifluoromethyl)piperidin-1-yl]propyl]quinoxalin-6-amine;(3S)-1-[2-(3,5-dimethoxy-N-[3-(1H-pyrazol-4-yl)quinoxalin-6-yl]anilino)ethyl]pyrrolidine-3-carbonitrile?
The IUPAC name of N-(3,5-dimethoxyphenyl)-N-[2-[3-(dimethylamino)pyrrolidin-1-yl]ethyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-[3-[4-(trifluoromethyl)piperidin-1-yl]propyl]quinoxalin-6-amine;(3S)-1-[2-(3,5-dimethoxy-N-[3-(1H-pyrazol-4-yl)quinoxalin-6-yl]anilino)ethyl]pyrrolidine-3-carbonitrile (CID 158256999) is N-(3,5-dimethoxyphenyl)-N-[2-[3-(dimethylamino)pyrrolidin-1-yl]ethyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-[3-[4-(trifluoromethyl)piperidin-1-yl]propyl]quinoxalin-6-amine;(3S)-1-[2-(3,5-dimethoxy-N-[3-(1H-pyrazol-4-yl)quinoxalin-6-yl]anilino)ethyl]pyrrolidine-3-carbonitrile.
What is the SMILES notation for N-(3,5-dimethoxyphenyl)-N-[2-[3-(dimethylamino)pyrrolidin-1-yl]ethyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-[3-[4-(trifluoromethyl)piperidin-1-yl]propyl]quinoxalin-6-amine;(3S)-1-[2-(3,5-dimethoxy-N-[3-(1H-pyrazol-4-yl)quinoxalin-6-yl]anilino)ethyl]pyrrolidine-3-carbonitrile?
The canonical SMILES for N-(3,5-dimethoxyphenyl)-N-[2-[3-(dimethylamino)pyrrolidin-1-yl]ethyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-[3-[4-(trifluoromethyl)piperidin-1-yl]propyl]quinoxalin-6-amine;(3S)-1-[2-(3,5-dimethoxy-N-[3-(1H-pyrazol-4-yl)quinoxalin-6-yl]anilino)ethyl]pyrrolidine-3-carbonitrile is COc1cc(OC)cc(N(CCCN2CCC(C(F)(F)F)CC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.COc1cc(OC)cc(N(CCN2CCC(N(C)C)C2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.COc1cc(OC)cc(N(CCN2CC[C@H](C#N)C2)c2ccc3ncc(-c4cn[nH]c4)nc3c2)c1.
What is the InChIKey of N-(3,5-dimethoxyphenyl)-N-[2-[3-(dimethylamino)pyrrolidin-1-yl]ethyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-[3-[4-(trifluoromethyl)piperidin-1-yl]propyl]quinoxalin-6-amine;(3S)-1-[2-(3,5-dimethoxy-N-[3-(1H-pyrazol-4-yl)quinoxalin-6-yl]anilino)ethyl]pyrrolidine-3-carbonitrile?
The InChIKey is GHKDKMKXWFJSOI-WIOFRLMBSA-N. The full InChI is InChI=1S/C29H33F3N6O2.C28H35N7O2.C26H27N7O2/c1-36-19-20(17-34-36)28-18-33-26-6-5-22(15-27(26)35-28)38(23-13-24(39-2)16-25(14-23)40-3)10-4-9-37-11-7-21(8-12-37)29(30,31)32;1-32(2)22-8-9-34(19-22)10-11-35(23-12-24(36-4)15-25(13-23)37-5)21-6-7-26-27(14-21)31-28(17-29-26)20-16-30-33(3)18-20;1-34-22-9-21(10-23(12-22)35-2)33(8-7-32-6-5-18(13-27)17-32)20-3-4-24-25(11-20)31-26(16-28-24)19-14-29-30-15-19/h5-6,13-19,21H,4,7-12H2,1-3H3;6-7,12-18,22H,8-11,19H2,1-5H3;3-4,9-12,14-16,18H,5-8,17H2,1-2H3,(H,29,30)/t;;18-/m..1/s1.
What are the key properties of N-(3,5-dimethoxyphenyl)-N-[2-[3-(dimethylamino)pyrrolidin-1-yl]ethyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-[3-[4-(trifluoromethyl)piperidin-1-yl]propyl]quinoxalin-6-amine;(3S)-1-[2-(3,5-dimethoxy-N-[3-(1H-pyrazol-4-yl)quinoxalin-6-yl]anilino)ethyl]pyrrolidine-3-carbonitrile?
N-(3,5-dimethoxyphenyl)-N-[2-[3-(dimethylamino)pyrrolidin-1-yl]ethyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-[3-[4-(trifluoromethyl)piperidin-1-yl]propyl]quinoxalin-6-amine;(3S)-1-[2-(3,5-dimethoxy-N-[3-(1H-pyrazol-4-yl)quinoxalin-6-yl]anilino)ethyl]pyrrolidine-3-carbonitrile has a molecular weight of 1525.80 g/mol, XLogP of 13.69, 26 rotatable bonds, 1 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethoxyphenyl)-N-[2-[3-(dimethylamino)pyrrolidin-1-yl]ethyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-[3-[4-(trifluoromethyl)piperidin-1-yl]propyl]quinoxalin-6-amine;(3S)-1-[2-(3,5-dimethoxy-N-[3-(1H-pyrazol-4-yl)quinoxalin-6-yl]anilino)ethyl]pyrrolidine-3-carbonitrile is sourced from PubChem (CID 158256999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).