[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-methylpyrazolo[1,5-a]pyrazin-2-yl]-(4-methylpiperazin-1-yl)methanone;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(2-methoxy-3-pyridinyl)-2-methylpyrrolo[2,1-f][1,2,4]triazin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-methyl-6-(2-morpholin-4-yl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;(4-methylpiperazin-1-yl)-[6-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrazolo[1,5-a]pyrazin-2-yl]methanone;[6-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrazolo[1,5-a]pyrazin-2-yl]-morpholin-4-ylmethanone

C112H120F15N31O6 — CID 165084744

IUPAC[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-methylpyrazolo[1,5-a]pyrazin-2-yl]-(4-methylpiperazin-1-yl)methanone;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(2-methoxy-3-pyridinyl)-2-methylpyrrolo[2,1-f][1,2,4]triazin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-methyl-6-(2-morpholin-4-yl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;(4-methylpiperazin-1-yl)-[6-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrazolo[1,5-a]pyrazin-2-yl]methanone;[6-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrazolo[1,5-a]pyrazin-2-yl]-morpholin-4-ylmethanone
SMILESCOc1ncccc1-c1cc2c(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)nc(C)nn2c1.Cc1cn2nc(C(=O)N3CCN(C)CC3)cc2c(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)n1.Cc1cn2nc(C(=O)N3CCN(C)CC3)cc2c(N[C@H](C)c2cccc(C(F)(F)F)c2)n1.Cc1cn2nc(C(=O)N3CCOCC3)cc2c(N[C@H](C)c2cccc(C(F)(F)F)c2)n1.Cc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc(-c3ccnc(N4CCOCC4)c3)cn2n1
InChIInChI=1S/C25H26F3N7O.C22H26F3N7O.C22H21F3N6O.C22H25F3N6O.C21H22F3N5O2/c1-15(18-9-20(25(26,27)28)13-21(29)10-18)31-24-22-11-19(14-35(22)33-16(2)32-24)17-3-4-30-23(12-17)34-5-7-36-8-6-34;1-13-12-32-19(11-18(29-32)21(33)31-6-4-30(3)5-7-31)20(27-13)28-14(2)15-8-16(22(23,24)25)10-17(26)9-15;1-12(14-7-16(22(23,24)25)10-17(26)8-14)28-20-19-9-15(11-31(19)30-13(2)29-20)18-5-4-6-27-21(18)32-3;1-14-13-31-19(12-18(28-31)21(32)30-9-7-29(3)8-10-30)20(26-14)27-15(2)16-5-4-6-17(11-16)22(23,24)25;1-13-12-29-18(11-17(27-29)20(30)28-6-8-31-9-7-28)19(25-13)26-14(2)15-4-3-5-16(10-15)21(22,23)24/h3-4,9-15H,5-8,29H2,1-2H3,(H,31,32,33);8-12,14H,4-7,26H2,1-3H3,(H,27,28);4-12H,26H2,1-3H3,(H,28,29,30);4-6,11-13,15H,7-10H2,1-3H3,(H,26,27);3-5,10-12,14H,6-9H2,1-2H3,(H,25,26)/t15-;14-;12-;15-;14-/m11111/s1
InChIKeyVRYPQRFGGILERK-RZPWCOHUSA-N
MW2281.37 g/mol
LogP20.11
Rot. Bonds22

About [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-methylpyrazolo[1,5-a]pyrazin-2-yl]-(4-methylpiperazin-1-yl)methanone;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(2-methoxy-3-pyridinyl)-2-methylpyrrolo[2,1-f][1,2,4]triazin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-methyl-6-(2-morpholin-4-yl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;(4-methylpiperazin-1-yl)-[6-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrazolo[1,5-a]pyrazin-2-yl]methanone;[6-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrazolo[1,5-a]pyrazin-2-yl]-morpholin-4-ylmethanone

[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-methylpyrazolo[1,5-a]pyrazin-2-yl]-(4-methylpiperazin-1-yl)methanone;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(2-methoxy-3-pyridinyl)-2-methylpyrrolo[2,1-f][1,2,4]triazin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-methyl-6-(2-morpholin-4-yl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;(4-methylpiperazin-1-yl)-[6-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrazolo[1,5-a]pyrazin-2-yl]methanone;[6-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrazolo[1,5-a]pyrazin-2-yl]-morpholin-4-ylmethanone (PubChem CID 165084744) has the molecular formula C112H120F15N31O6 and a molecular weight of 2281.37 g/mol. Its IUPAC name is [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-methylpyrazolo[1,5-a]pyrazin-2-yl]-(4-methylpiperazin-1-yl)methanone;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(2-methoxy-3-pyridinyl)-2-methylpyrrolo[2,1-f][1,2,4]triazin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-methyl-6-(2-morpholin-4-yl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;(4-methylpiperazin-1-yl)-[6-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrazolo[1,5-a]pyrazin-2-yl]methanone;[6-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrazolo[1,5-a]pyrazin-2-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-methylpyrazolo[1,5-a]pyrazin-2-yl]-(4-methylpiperazin-1-yl)methanone;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(2-methoxy-3-pyridinyl)-2-methylpyrrolo[2,1-f][1,2,4]triazin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-methyl-6-(2-morpholin-4-yl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;(4-methylpiperazin-1-yl)-[6-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrazolo[1,5-a]pyrazin-2-yl]methanone;[6-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrazolo[1,5-a]pyrazin-2-yl]-morpholin-4-ylmethanone
PubChem CID165084744
Molecular FormulaC112H120F15N31O6
Molecular Weight2281.37 g/mol
Exact Mass2279.98
IUPAC Name[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-methylpyrazolo[1,5-a]pyrazin-2-yl]-(4-methylpiperazin-1-yl)methanone;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(2-methoxy-3-pyridinyl)-2-methylpyrrolo[2,1-f][1,2,4]triazin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-methyl-6-(2-morpholin-4-yl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;(4-methylpiperazin-1-yl)-[6-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrazolo[1,5-a]pyrazin-2-yl]methanone;[6-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrazolo[1,5-a]pyrazin-2-yl]-morpholin-4-ylmethanone
SMILESCOc1ncccc1-c1cc2c(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)nc(C)nn2c1.Cc1cn2nc(C(=O)N3CCN(C)CC3)cc2c(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)n1.Cc1cn2nc(C(=O)N3CCN(C)CC3)cc2c(N[C@H](C)c2cccc(C(F)(F)F)c2)n1.Cc1cn2nc(C(=O)N3CCOCC3)cc2c(N[C@H](C)c2cccc(C(F)(F)F)c2)n1.Cc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc(-c3ccnc(N4CCOCC4)c3)cn2n1
InChIInChI=1S/C25H26F3N7O.C22H26F3N7O.C22H21F3N6O.C22H25F3N6O.C21H22F3N5O2/c1-15(18-9-20(25(26,27)28)13-21(29)10-18)31-24-22-11-19(14-35(22)33-16(2)32-24)17-3-4-30-23(12-17)34-5-7-36-8-6-34;1-13-12-32-19(11-18(29-32)21(33)31-6-4-30(3)5-7-31)20(27-13)28-14(2)15-8-16(22(23,24)25)10-17(26)9-15;1-12(14-7-16(22(23,24)25)10-17(26)8-14)28-20-19-9-15(11-31(19)30-13(2)29-20)18-5-4-6-27-21(18)32-3;1-14-13-31-19(12-18(28-31)21(32)30-9-7-29(3)8-10-30)20(26-14)27-15(2)16-5-4-6-17(11-16)22(23,24)25;1-13-12-29-18(11-17(27-29)20(30)28-6-8-31-9-7-28)19(25-13)26-14(2)15-4-3-5-16(10-15)21(22,23)24/h3-4,9-15H,5-8,29H2,1-2H3,(H,31,32,33);8-12,14H,4-7,26H2,1-3H3,(H,27,28);4-12H,26H2,1-3H3,(H,28,29,30);4-6,11-13,15H,7-10H2,1-3H3,(H,26,27);3-5,10-12,14H,6-9H2,1-2H3,(H,25,26)/t15-;14-;12-;15-;14-/m11111/s1
InChIKeyVRYPQRFGGILERK-RZPWCOHUSA-N
XLogP20.11
TPSA413.28 Ų
H-Bond Donors8
H-Bond Acceptors34
Rotatable Bonds22
Heavy Atoms164
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002281.37
LogP ≤ 520.11
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

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

Analyze [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-methylpyrazolo[1,5-a]pyrazin-2-yl]-(4-methylpiperazin-1-yl)methanone;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(2-methoxy-3-pyridinyl)-2-methylpyrrolo[2,1-f][1,2,4]triazin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-methyl-6-(2-morpholin-4-yl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;(4-methylpiperazin-1-yl)-[6-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrazolo[1,5-a]pyrazin-2-yl]methanone;[6-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrazolo[1,5-a]pyrazin-2-yl]-morpholin-4-ylmethanone with MolForge

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Launch Full Analysis

Related Compounds

7-N-[[6-(1,1-difluoroethyl)-2-pyridinyl]methyl]-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 90698584
5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-(pyridin-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[[6-(trifluoromethyl)-2-pyridinyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 90861919
7-N-benzyl-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 90973178
7-N-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 91219577
N-(6-methoxypyridin-2-yl)-2-methyl-7-[[6-[[2-methyl-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyridin-2-yl]-morpholin-4-ylmethyl]-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 123944852
6-(3-fluoropyrrolidin-1-yl)-N-(6-morpholin-4-yl-2-pyridinyl)-8-[[6-[[5-[2-(trifluoromethyl)phenyl]-1-[[6-[[5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-2-pyridinyl]oxy]pyrazolo[1,5-a]pyrimidin-1-ium-3-carbonyl]amino]-2-pyridinyl]oxymethyl]imidazo[1,2-b]pyridazine-3-carboxamide
CID 124017564
N-[3-(difluoromethyl)-1-[4-[[[6-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]-3-pyridinyl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 146599496
N-[3-(difluoromethyl)-1-[4-[[[6-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]-3-pyridinyl]methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 146599498
N-[5-[2-[3-[4-[2-[3-[6-[[5-fluoro-1-(pyridin-4-ylmethyl)indole-6-carbonyl]amino]-2-pyridinyl]-1,2,4-triazol-4-yl]propyl]-6-[[1-[2-(1-phenylethoxy)ethyl]imidazo[4,5-c]pyridine-6-carbonyl]amino]-2-pyridinyl]-1,2,4-triazol-4-yl]propyl]-6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1-[2-(pyridin-4-ylmethoxy)ethyl]imidazo[4,5-c]pyridine-6-carboxamide
CID 154991766
N-[2-[4-[[4-[1-(6-hydroxy-2-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]cyclohexyl]-6-methoxypyrazolo[3,4-b]pyridin-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 155449146
N-[3-(difluoromethyl)-1-[4-[[2-[6-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]-3-pyridinyl]ethylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 156904495
2-[2-(difluoromethoxy)-3-pyridinyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one;7-[[4-(1,4-dimethylpyrazol-3-yl)phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;methane;2-(1-methylindol-7-yl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 157121825

Frequently Asked Questions

What is the IUPAC name of [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-methylpyrazolo[1,5-a]pyrazin-2-yl]-(4-methylpiperazin-1-yl)methanone;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(2-methoxy-3-pyridinyl)-2-methylpyrrolo[2,1-f][1,2,4]triazin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-methyl-6-(2-morpholin-4-yl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;(4-methylpiperazin-1-yl)-[6-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrazolo[1,5-a]pyrazin-2-yl]methanone;[6-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrazolo[1,5-a]pyrazin-2-yl]-morpholin-4-ylmethanone?
The IUPAC name of [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-methylpyrazolo[1,5-a]pyrazin-2-yl]-(4-methylpiperazin-1-yl)methanone;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(2-methoxy-3-pyridinyl)-2-methylpyrrolo[2,1-f][1,2,4]triazin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-methyl-6-(2-morpholin-4-yl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;(4-methylpiperazin-1-yl)-[6-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrazolo[1,5-a]pyrazin-2-yl]methanone;[6-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrazolo[1,5-a]pyrazin-2-yl]-morpholin-4-ylmethanone (CID 165084744) is [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-methylpyrazolo[1,5-a]pyrazin-2-yl]-(4-methylpiperazin-1-yl)methanone;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(2-methoxy-3-pyridinyl)-2-methylpyrrolo[2,1-f][1,2,4]triazin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-methyl-6-(2-morpholin-4-yl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;(4-methylpiperazin-1-yl)-[6-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrazolo[1,5-a]pyrazin-2-yl]methanone;[6-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrazolo[1,5-a]pyrazin-2-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-methylpyrazolo[1,5-a]pyrazin-2-yl]-(4-methylpiperazin-1-yl)methanone;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(2-methoxy-3-pyridinyl)-2-methylpyrrolo[2,1-f][1,2,4]triazin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-methyl-6-(2-morpholin-4-yl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;(4-methylpiperazin-1-yl)-[6-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrazolo[1,5-a]pyrazin-2-yl]methanone;[6-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrazolo[1,5-a]pyrazin-2-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-methylpyrazolo[1,5-a]pyrazin-2-yl]-(4-methylpiperazin-1-yl)methanone;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(2-methoxy-3-pyridinyl)-2-methylpyrrolo[2,1-f][1,2,4]triazin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-methyl-6-(2-morpholin-4-yl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;(4-methylpiperazin-1-yl)-[6-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrazolo[1,5-a]pyrazin-2-yl]methanone;[6-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrazolo[1,5-a]pyrazin-2-yl]-morpholin-4-ylmethanone is COc1ncccc1-c1cc2c(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)nc(C)nn2c1.Cc1cn2nc(C(=O)N3CCN(C)CC3)cc2c(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)n1.Cc1cn2nc(C(=O)N3CCN(C)CC3)cc2c(N[C@H](C)c2cccc(C(F)(F)F)c2)n1.Cc1cn2nc(C(=O)N3CCOCC3)cc2c(N[C@H](C)c2cccc(C(F)(F)F)c2)n1.Cc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc(-c3ccnc(N4CCOCC4)c3)cn2n1.
What is the InChIKey of [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-methylpyrazolo[1,5-a]pyrazin-2-yl]-(4-methylpiperazin-1-yl)methanone;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(2-methoxy-3-pyridinyl)-2-methylpyrrolo[2,1-f][1,2,4]triazin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-methyl-6-(2-morpholin-4-yl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;(4-methylpiperazin-1-yl)-[6-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrazolo[1,5-a]pyrazin-2-yl]methanone;[6-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrazolo[1,5-a]pyrazin-2-yl]-morpholin-4-ylmethanone?
The InChIKey is VRYPQRFGGILERK-RZPWCOHUSA-N. The full InChI is InChI=1S/C25H26F3N7O.C22H26F3N7O.C22H21F3N6O.C22H25F3N6O.C21H22F3N5O2/c1-15(18-9-20(25(26,27)28)13-21(29)10-18)31-24-22-11-19(14-35(22)33-16(2)32-24)17-3-4-30-23(12-17)34-5-7-36-8-6-34;1-13-12-32-19(11-18(29-32)21(33)31-6-4-30(3)5-7-31)20(27-13)28-14(2)15-8-16(22(23,24)25)10-17(26)9-15;1-12(14-7-16(22(23,24)25)10-17(26)8-14)28-20-19-9-15(11-31(19)30-13(2)29-20)18-5-4-6-27-21(18)32-3;1-14-13-31-19(12-18(28-31)21(32)30-9-7-29(3)8-10-30)20(26-14)27-15(2)16-5-4-6-17(11-16)22(23,24)25;1-13-12-29-18(11-17(27-29)20(30)28-6-8-31-9-7-28)19(25-13)26-14(2)15-4-3-5-16(10-15)21(22,23)24/h3-4,9-15H,5-8,29H2,1-2H3,(H,31,32,33);8-12,14H,4-7,26H2,1-3H3,(H,27,28);4-12H,26H2,1-3H3,(H,28,29,30);4-6,11-13,15H,7-10H2,1-3H3,(H,26,27);3-5,10-12,14H,6-9H2,1-2H3,(H,25,26)/t15-;14-;12-;15-;14-/m11111/s1.
What are the key properties of [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-methylpyrazolo[1,5-a]pyrazin-2-yl]-(4-methylpiperazin-1-yl)methanone;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(2-methoxy-3-pyridinyl)-2-methylpyrrolo[2,1-f][1,2,4]triazin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-methyl-6-(2-morpholin-4-yl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;(4-methylpiperazin-1-yl)-[6-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrazolo[1,5-a]pyrazin-2-yl]methanone;[6-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrazolo[1,5-a]pyrazin-2-yl]-morpholin-4-ylmethanone?
[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-methylpyrazolo[1,5-a]pyrazin-2-yl]-(4-methylpiperazin-1-yl)methanone;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(2-methoxy-3-pyridinyl)-2-methylpyrrolo[2,1-f][1,2,4]triazin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-methyl-6-(2-morpholin-4-yl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;(4-methylpiperazin-1-yl)-[6-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrazolo[1,5-a]pyrazin-2-yl]methanone;[6-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrazolo[1,5-a]pyrazin-2-yl]-morpholin-4-ylmethanone has a molecular weight of 2281.37 g/mol, XLogP of 20.11, 22 rotatable bonds, 8 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-methylpyrazolo[1,5-a]pyrazin-2-yl]-(4-methylpiperazin-1-yl)methanone;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(2-methoxy-3-pyridinyl)-2-methylpyrrolo[2,1-f][1,2,4]triazin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-methyl-6-(2-morpholin-4-yl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;(4-methylpiperazin-1-yl)-[6-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrazolo[1,5-a]pyrazin-2-yl]methanone;[6-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrazolo[1,5-a]pyrazin-2-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 165084744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).