N-(cyclopropylmethyl)-N-[3-methoxy-5-(trifluoromethyl)phenyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;[3-[cyclopropylmethyl-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]amino]-5-methoxyphenyl]-pyrrolidin-1-ylmethanone;N-(cyclopropylmethyl)-3-(1-methylpyrazol-4-yl)-N-[3-(trifluoromethoxy)phenyl]quinoxalin-6-amine;N-(3,5-dimethoxyphenyl)-N-[[1-(dimethylaminosulfanyl)-4-methylimidazol-2-yl]methyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-[[1-(oxan-2-yl)pyrazol-3-yl]methyl]quinoxalin-6-amine;dihydrate

C131H137F6N31O11S — CID 159615396

IUPACN-(cyclopropylmethyl)-N-[3-methoxy-5-(trifluoromethyl)phenyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;[3-[cyclopropylmethyl-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]amino]-5-methoxyphenyl]-pyrrolidin-1-ylmethanone;N-(cyclopropylmethyl)-3-(1-methylpyrazol-4-yl)-N-[3-(trifluoromethoxy)phenyl]quinoxalin-6-amine;N-(3,5-dimethoxyphenyl)-N-[[1-(dimethylaminosulfanyl)-4-methylimidazol-2-yl]methyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-[[1-(oxan-2-yl)pyrazol-3-yl]methyl]quinoxalin-6-amine;dihydrate
SMILESCOc1cc(C(=O)N2CCCC2)cc(N(CC2CC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.COc1cc(N(CC2CC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)cc(C(F)(F)F)c1.COc1cc(OC)cc(N(Cc2ccn(C3CCCCO3)n2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.COc1cc(OC)cc(N(Cc2nc(C)cn2SN(C)C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.Cn1cc(-c2cnc3ccc(N(CC4CC4)c4cccc(OC(F)(F)F)c4)cc3n2)cn1.O.O
InChIInChI=1S/C29H31N7O3.C28H30N6O2.C27H30N8O2S.C24H22F3N5O.C23H20F3N5O.2H2O/c1-34-18-20(16-31-34)28-17-30-26-8-7-22(14-27(26)32-28)35(23-12-24(37-2)15-25(13-23)38-3)19-21-9-10-36(33-21)29-6-4-5-11-39-29;1-32-18-21(15-30-32)27-16-29-25-8-7-22(14-26(25)31-27)34(17-19-5-6-19)23-11-20(12-24(13-23)36-2)28(35)33-9-3-4-10-33;1-18-15-35(38-32(2)3)27(30-18)17-34(21-9-22(36-5)12-23(10-21)37-6)20-7-8-24-25(11-20)31-26(14-28-24)19-13-29-33(4)16-19;1-31-14-16(11-29-31)23-12-28-21-6-5-18(10-22(21)30-23)32(13-15-3-4-15)19-7-17(24(25,26)27)8-20(9-19)33-2;1-30-14-16(11-28-30)22-12-27-20-8-7-18(10-21(20)29-22)31(13-15-5-6-15)17-3-2-4-19(9-17)32-23(24,25)26;;/h7-10,12-18,29H,4-6,11,19H2,1-3H3;7-8,11-16,18-19H,3-6,9-10,17H2,1-2H3;7-16H,17H2,1-6H3;5-12,14-15H,3-4,13H2,1-2H3;2-4,7-12,14-15H,5-6,13H2,1H3;2*1H2
InChIKeyMLEXHMBJZBUTLB-UHFFFAOYSA-N
MW2467.80 g/mol
LogP24.40
Rot. Bonds36

About N-(cyclopropylmethyl)-N-[3-methoxy-5-(trifluoromethyl)phenyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;[3-[cyclopropylmethyl-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]amino]-5-methoxyphenyl]-pyrrolidin-1-ylmethanone;N-(cyclopropylmethyl)-3-(1-methylpyrazol-4-yl)-N-[3-(trifluoromethoxy)phenyl]quinoxalin-6-amine;N-(3,5-dimethoxyphenyl)-N-[[1-(dimethylaminosulfanyl)-4-methylimidazol-2-yl]methyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-[[1-(oxan-2-yl)pyrazol-3-yl]methyl]quinoxalin-6-amine;dihydrate

N-(cyclopropylmethyl)-N-[3-methoxy-5-(trifluoromethyl)phenyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;[3-[cyclopropylmethyl-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]amino]-5-methoxyphenyl]-pyrrolidin-1-ylmethanone;N-(cyclopropylmethyl)-3-(1-methylpyrazol-4-yl)-N-[3-(trifluoromethoxy)phenyl]quinoxalin-6-amine;N-(3,5-dimethoxyphenyl)-N-[[1-(dimethylaminosulfanyl)-4-methylimidazol-2-yl]methyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-[[1-(oxan-2-yl)pyrazol-3-yl]methyl]quinoxalin-6-amine;dihydrate (PubChem CID 159615396) has the molecular formula C131H137F6N31O11S and a molecular weight of 2467.80 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-N-[3-methoxy-5-(trifluoromethyl)phenyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;[3-[cyclopropylmethyl-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]amino]-5-methoxyphenyl]-pyrrolidin-1-ylmethanone;N-(cyclopropylmethyl)-3-(1-methylpyrazol-4-yl)-N-[3-(trifluoromethoxy)phenyl]quinoxalin-6-amine;N-(3,5-dimethoxyphenyl)-N-[[1-(dimethylaminosulfanyl)-4-methylimidazol-2-yl]methyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-[[1-(oxan-2-yl)pyrazol-3-yl]methyl]quinoxalin-6-amine;dihydrate.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-N-[3-methoxy-5-(trifluoromethyl)phenyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;[3-[cyclopropylmethyl-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]amino]-5-methoxyphenyl]-pyrrolidin-1-ylmethanone;N-(cyclopropylmethyl)-3-(1-methylpyrazol-4-yl)-N-[3-(trifluoromethoxy)phenyl]quinoxalin-6-amine;N-(3,5-dimethoxyphenyl)-N-[[1-(dimethylaminosulfanyl)-4-methylimidazol-2-yl]methyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-[[1-(oxan-2-yl)pyrazol-3-yl]methyl]quinoxalin-6-amine;dihydrate
PubChem CID159615396
Molecular FormulaC131H137F6N31O11S
Molecular Weight2467.80 g/mol
Exact Mass2466.07
IUPAC NameN-(cyclopropylmethyl)-N-[3-methoxy-5-(trifluoromethyl)phenyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;[3-[cyclopropylmethyl-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]amino]-5-methoxyphenyl]-pyrrolidin-1-ylmethanone;N-(cyclopropylmethyl)-3-(1-methylpyrazol-4-yl)-N-[3-(trifluoromethoxy)phenyl]quinoxalin-6-amine;N-(3,5-dimethoxyphenyl)-N-[[1-(dimethylaminosulfanyl)-4-methylimidazol-2-yl]methyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-[[1-(oxan-2-yl)pyrazol-3-yl]methyl]quinoxalin-6-amine;dihydrate
SMILESCOc1cc(C(=O)N2CCCC2)cc(N(CC2CC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.COc1cc(N(CC2CC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)cc(C(F)(F)F)c1.COc1cc(OC)cc(N(Cc2ccn(C3CCCCO3)n2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.COc1cc(OC)cc(N(Cc2nc(C)cn2SN(C)C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.Cn1cc(-c2cnc3ccc(N(CC4CC4)c4cccc(OC(F)(F)F)c4)cc3n2)cn1.O.O
InChIInChI=1S/C29H31N7O3.C28H30N6O2.C27H30N8O2S.C24H22F3N5O.C23H20F3N5O.2H2O/c1-34-18-20(16-31-34)28-17-30-26-8-7-22(14-27(26)32-28)35(23-12-24(37-2)15-25(13-23)38-3)19-21-9-10-36(33-21)29-6-4-5-11-39-29;1-32-18-21(15-30-32)27-16-29-25-8-7-22(14-26(25)31-27)34(17-19-5-6-19)23-11-20(12-24(13-23)36-2)28(35)33-9-3-4-10-33;1-18-15-35(38-32(2)3)27(30-18)17-34(21-9-22(36-5)12-23(10-21)37-6)20-7-8-24-25(11-20)31-26(14-28-24)19-13-29-33(4)16-19;1-31-14-16(11-29-31)23-12-28-21-6-5-18(10-22(21)30-23)32(13-15-3-4-15)19-7-17(24(25,26)27)8-20(9-19)33-2;1-30-14-16(11-28-30)22-12-27-20-8-7-18(10-21(20)29-22)31(13-15-5-6-15)17-3-2-4-19(9-17)32-23(24,25)26;;/h7-10,12-18,29H,4-6,11,19H2,1-3H3;7-8,11-16,18-19H,3-6,9-10,17H2,1-2H3;7-16H,17H2,1-6H3;5-12,14-15H,3-4,13H2,1-2H3;2-4,7-12,14-15H,5-6,13H2,1H3;2*1H2
InChIKeyMLEXHMBJZBUTLB-UHFFFAOYSA-N
XLogP24.40
TPSA430.23 Ų
H-Bond Donors
H-Bond Acceptors40
Rotatable Bonds36
Heavy Atoms180
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002467.80
LogP ≤ 524.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1040

Computed Properties (RDKit)

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

Analyze N-(cyclopropylmethyl)-N-[3-methoxy-5-(trifluoromethyl)phenyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;[3-[cyclopropylmethyl-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]amino]-5-methoxyphenyl]-pyrrolidin-1-ylmethanone;N-(cyclopropylmethyl)-3-(1-methylpyrazol-4-yl)-N-[3-(trifluoromethoxy)phenyl]quinoxalin-6-amine;N-(3,5-dimethoxyphenyl)-N-[[1-(dimethylaminosulfanyl)-4-methylimidazol-2-yl]methyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-[[1-(oxan-2-yl)pyrazol-3-yl]methyl]quinoxalin-6-amine;dihydrate with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-N-[3-methoxy-5-(trifluoromethyl)phenyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;[3-[cyclopropylmethyl-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]amino]-5-methoxyphenyl]-pyrrolidin-1-ylmethanone;N-(cyclopropylmethyl)-3-(1-methylpyrazol-4-yl)-N-[3-(trifluoromethoxy)phenyl]quinoxalin-6-amine;N-(3,5-dimethoxyphenyl)-N-[[1-(dimethylaminosulfanyl)-4-methylimidazol-2-yl]methyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-[[1-(oxan-2-yl)pyrazol-3-yl]methyl]quinoxalin-6-amine;dihydrate?
The IUPAC name of N-(cyclopropylmethyl)-N-[3-methoxy-5-(trifluoromethyl)phenyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;[3-[cyclopropylmethyl-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]amino]-5-methoxyphenyl]-pyrrolidin-1-ylmethanone;N-(cyclopropylmethyl)-3-(1-methylpyrazol-4-yl)-N-[3-(trifluoromethoxy)phenyl]quinoxalin-6-amine;N-(3,5-dimethoxyphenyl)-N-[[1-(dimethylaminosulfanyl)-4-methylimidazol-2-yl]methyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-[[1-(oxan-2-yl)pyrazol-3-yl]methyl]quinoxalin-6-amine;dihydrate (CID 159615396) is N-(cyclopropylmethyl)-N-[3-methoxy-5-(trifluoromethyl)phenyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;[3-[cyclopropylmethyl-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]amino]-5-methoxyphenyl]-pyrrolidin-1-ylmethanone;N-(cyclopropylmethyl)-3-(1-methylpyrazol-4-yl)-N-[3-(trifluoromethoxy)phenyl]quinoxalin-6-amine;N-(3,5-dimethoxyphenyl)-N-[[1-(dimethylaminosulfanyl)-4-methylimidazol-2-yl]methyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-[[1-(oxan-2-yl)pyrazol-3-yl]methyl]quinoxalin-6-amine;dihydrate.
What is the SMILES notation for N-(cyclopropylmethyl)-N-[3-methoxy-5-(trifluoromethyl)phenyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;[3-[cyclopropylmethyl-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]amino]-5-methoxyphenyl]-pyrrolidin-1-ylmethanone;N-(cyclopropylmethyl)-3-(1-methylpyrazol-4-yl)-N-[3-(trifluoromethoxy)phenyl]quinoxalin-6-amine;N-(3,5-dimethoxyphenyl)-N-[[1-(dimethylaminosulfanyl)-4-methylimidazol-2-yl]methyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-[[1-(oxan-2-yl)pyrazol-3-yl]methyl]quinoxalin-6-amine;dihydrate?
The canonical SMILES for N-(cyclopropylmethyl)-N-[3-methoxy-5-(trifluoromethyl)phenyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;[3-[cyclopropylmethyl-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]amino]-5-methoxyphenyl]-pyrrolidin-1-ylmethanone;N-(cyclopropylmethyl)-3-(1-methylpyrazol-4-yl)-N-[3-(trifluoromethoxy)phenyl]quinoxalin-6-amine;N-(3,5-dimethoxyphenyl)-N-[[1-(dimethylaminosulfanyl)-4-methylimidazol-2-yl]methyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-[[1-(oxan-2-yl)pyrazol-3-yl]methyl]quinoxalin-6-amine;dihydrate is COc1cc(C(=O)N2CCCC2)cc(N(CC2CC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.COc1cc(N(CC2CC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)cc(C(F)(F)F)c1.COc1cc(OC)cc(N(Cc2ccn(C3CCCCO3)n2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.COc1cc(OC)cc(N(Cc2nc(C)cn2SN(C)C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.Cn1cc(-c2cnc3ccc(N(CC4CC4)c4cccc(OC(F)(F)F)c4)cc3n2)cn1.O.O.
What is the InChIKey of N-(cyclopropylmethyl)-N-[3-methoxy-5-(trifluoromethyl)phenyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;[3-[cyclopropylmethyl-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]amino]-5-methoxyphenyl]-pyrrolidin-1-ylmethanone;N-(cyclopropylmethyl)-3-(1-methylpyrazol-4-yl)-N-[3-(trifluoromethoxy)phenyl]quinoxalin-6-amine;N-(3,5-dimethoxyphenyl)-N-[[1-(dimethylaminosulfanyl)-4-methylimidazol-2-yl]methyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-[[1-(oxan-2-yl)pyrazol-3-yl]methyl]quinoxalin-6-amine;dihydrate?
The InChIKey is MLEXHMBJZBUTLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7O3.C28H30N6O2.C27H30N8O2S.C24H22F3N5O.C23H20F3N5O.2H2O/c1-34-18-20(16-31-34)28-17-30-26-8-7-22(14-27(26)32-28)35(23-12-24(37-2)15-25(13-23)38-3)19-21-9-10-36(33-21)29-6-4-5-11-39-29;1-32-18-21(15-30-32)27-16-29-25-8-7-22(14-26(25)31-27)34(17-19-5-6-19)23-11-20(12-24(13-23)36-2)28(35)33-9-3-4-10-33;1-18-15-35(38-32(2)3)27(30-18)17-34(21-9-22(36-5)12-23(10-21)37-6)20-7-8-24-25(11-20)31-26(14-28-24)19-13-29-33(4)16-19;1-31-14-16(11-29-31)23-12-28-21-6-5-18(10-22(21)30-23)32(13-15-3-4-15)19-7-17(24(25,26)27)8-20(9-19)33-2;1-30-14-16(11-28-30)22-12-27-20-8-7-18(10-21(20)29-22)31(13-15-5-6-15)17-3-2-4-19(9-17)32-23(24,25)26;;/h7-10,12-18,29H,4-6,11,19H2,1-3H3;7-8,11-16,18-19H,3-6,9-10,17H2,1-2H3;7-16H,17H2,1-6H3;5-12,14-15H,3-4,13H2,1-2H3;2-4,7-12,14-15H,5-6,13H2,1H3;2*1H2.
What are the key properties of N-(cyclopropylmethyl)-N-[3-methoxy-5-(trifluoromethyl)phenyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;[3-[cyclopropylmethyl-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]amino]-5-methoxyphenyl]-pyrrolidin-1-ylmethanone;N-(cyclopropylmethyl)-3-(1-methylpyrazol-4-yl)-N-[3-(trifluoromethoxy)phenyl]quinoxalin-6-amine;N-(3,5-dimethoxyphenyl)-N-[[1-(dimethylaminosulfanyl)-4-methylimidazol-2-yl]methyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-[[1-(oxan-2-yl)pyrazol-3-yl]methyl]quinoxalin-6-amine;dihydrate?
N-(cyclopropylmethyl)-N-[3-methoxy-5-(trifluoromethyl)phenyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;[3-[cyclopropylmethyl-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]amino]-5-methoxyphenyl]-pyrrolidin-1-ylmethanone;N-(cyclopropylmethyl)-3-(1-methylpyrazol-4-yl)-N-[3-(trifluoromethoxy)phenyl]quinoxalin-6-amine;N-(3,5-dimethoxyphenyl)-N-[[1-(dimethylaminosulfanyl)-4-methylimidazol-2-yl]methyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-[[1-(oxan-2-yl)pyrazol-3-yl]methyl]quinoxalin-6-amine;dihydrate has a molecular weight of 2467.80 g/mol, XLogP of 24.40, 36 rotatable bonds, 0 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-N-[3-methoxy-5-(trifluoromethyl)phenyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;[3-[cyclopropylmethyl-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]amino]-5-methoxyphenyl]-pyrrolidin-1-ylmethanone;N-(cyclopropylmethyl)-3-(1-methylpyrazol-4-yl)-N-[3-(trifluoromethoxy)phenyl]quinoxalin-6-amine;N-(3,5-dimethoxyphenyl)-N-[[1-(dimethylaminosulfanyl)-4-methylimidazol-2-yl]methyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-[[1-(oxan-2-yl)pyrazol-3-yl]methyl]quinoxalin-6-amine;dihydrate is sourced from PubChem (CID 159615396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).