(4-fluoro-2-pyrimidin-2-ylphenyl)-[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone;(3-fluoro-2-pyrimidin-2-ylphenyl)-[6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone;[3-fluoro-2-(triazol-2-yl)phenyl]-[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone;[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-[2-(triazol-2-yl)phenyl]methanone

C88H88F6N26O4 — CID 158967157

IUPAC(4-fluoro-2-pyrimidin-2-ylphenyl)-[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone;(3-fluoro-2-pyrimidin-2-ylphenyl)-[6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone;[3-fluoro-2-(triazol-2-yl)phenyl]-[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone;[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESCc1cnc(NC2CC3CCC2N(C(=O)c2ccc(F)cc2-c2ncccn2)C3)cn1.Cc1cnc(NC2CC3CCC2N(C(=O)c2cccc(F)c2-n2nccn2)C3)cn1.Cc1cnc(NC2CC3CCC2N(C(=O)c2ccccc2-n2nccn2)C3)cn1.O=C(c1cccc(F)c1-c1ncccn1)N1CC2CCC1C(Nc1cnc(C(F)(F)F)cn1)C2
InChIInChI=1S/C23H20F4N6O.C23H23FN6O.C21H22FN7O.C21H23N7O/c24-15-4-1-3-14(20(15)21-28-7-2-8-29-21)22(34)33-12-13-5-6-17(33)16(9-13)32-19-11-30-18(10-31-19)23(25,26)27;1-14-11-28-21(12-27-14)29-19-9-15-3-6-20(19)30(13-15)23(31)17-5-4-16(24)10-18(17)22-25-7-2-8-26-22;1-13-10-24-19(11-23-13)27-17-9-14-5-6-18(17)28(12-14)21(30)15-3-2-4-16(22)20(15)29-25-7-8-26-29;1-14-11-23-20(12-22-14)26-17-10-15-6-7-19(17)27(13-15)21(29)16-4-2-3-5-18(16)28-24-8-9-25-28/h1-4,7-8,10-11,13,16-17H,5-6,9,12H2,(H,31,32);2,4-5,7-8,10-12,15,19-20H,3,6,9,13H2,1H3,(H,28,29);2-4,7-8,10-11,14,17-18H,5-6,9,12H2,1H3,(H,24,27);2-5,8-9,11-12,15,17,19H,6-7,10,13H2,1H3,(H,23,26)
InChIKeyJNISVDTVJDMVEE-UHFFFAOYSA-N
MW1687.84 g/mol
LogP12.76
Rot. Bonds16

About (4-fluoro-2-pyrimidin-2-ylphenyl)-[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone;(3-fluoro-2-pyrimidin-2-ylphenyl)-[6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone;[3-fluoro-2-(triazol-2-yl)phenyl]-[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone;[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-[2-(triazol-2-yl)phenyl]methanone

(4-fluoro-2-pyrimidin-2-ylphenyl)-[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone;(3-fluoro-2-pyrimidin-2-ylphenyl)-[6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone;[3-fluoro-2-(triazol-2-yl)phenyl]-[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone;[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-[2-(triazol-2-yl)phenyl]methanone (PubChem CID 158967157) has the molecular formula C88H88F6N26O4 and a molecular weight of 1687.84 g/mol. Its IUPAC name is (4-fluoro-2-pyrimidin-2-ylphenyl)-[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone;(3-fluoro-2-pyrimidin-2-ylphenyl)-[6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone;[3-fluoro-2-(triazol-2-yl)phenyl]-[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone;[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-[2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name(4-fluoro-2-pyrimidin-2-ylphenyl)-[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone;(3-fluoro-2-pyrimidin-2-ylphenyl)-[6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone;[3-fluoro-2-(triazol-2-yl)phenyl]-[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone;[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-[2-(triazol-2-yl)phenyl]methanone
PubChem CID158967157
Molecular FormulaC88H88F6N26O4
Molecular Weight1687.84 g/mol
Exact Mass1686.74
IUPAC Name(4-fluoro-2-pyrimidin-2-ylphenyl)-[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone;(3-fluoro-2-pyrimidin-2-ylphenyl)-[6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone;[3-fluoro-2-(triazol-2-yl)phenyl]-[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone;[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESCc1cnc(NC2CC3CCC2N(C(=O)c2ccc(F)cc2-c2ncccn2)C3)cn1.Cc1cnc(NC2CC3CCC2N(C(=O)c2cccc(F)c2-n2nccn2)C3)cn1.Cc1cnc(NC2CC3CCC2N(C(=O)c2ccccc2-n2nccn2)C3)cn1.O=C(c1cccc(F)c1-c1ncccn1)N1CC2CCC1C(Nc1cnc(C(F)(F)F)cn1)C2
InChIInChI=1S/C23H20F4N6O.C23H23FN6O.C21H22FN7O.C21H23N7O/c24-15-4-1-3-14(20(15)21-28-7-2-8-29-21)22(34)33-12-13-5-6-17(33)16(9-13)32-19-11-30-18(10-31-19)23(25,26)27;1-14-11-28-21(12-27-14)29-19-9-15-3-6-20(19)30(13-15)23(31)17-5-4-16(24)10-18(17)22-25-7-2-8-26-22;1-13-10-24-19(11-23-13)27-17-9-14-5-6-18(17)28(12-14)21(30)15-3-2-4-16(22)20(15)29-25-7-8-26-29;1-14-11-23-20(12-22-14)26-17-10-15-6-7-19(17)27(13-15)21(29)16-4-2-3-5-18(16)28-24-8-9-25-28/h1-4,7-8,10-11,13,16-17H,5-6,9,12H2,(H,31,32);2,4-5,7-8,10-12,15,19-20H,3,6,9,13H2,1H3,(H,28,29);2-4,7-8,10-11,14,17-18H,5-6,9,12H2,1H3,(H,24,27);2-5,8-9,11-12,15,17,19H,6-7,10,13H2,1H3,(H,23,26)
InChIKeyJNISVDTVJDMVEE-UHFFFAOYSA-N
XLogP12.76
TPSA345.46 Ų
H-Bond Donors4
H-Bond Acceptors26
Rotatable Bonds16
Heavy Atoms124
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001687.84
LogP ≤ 512.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1026

Analyze (4-fluoro-2-pyrimidin-2-ylphenyl)-[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone;(3-fluoro-2-pyrimidin-2-ylphenyl)-[6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone;[3-fluoro-2-(triazol-2-yl)phenyl]-[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone;[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-[2-(triazol-2-yl)phenyl]methanone with MolForge

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Related Compounds

N-(2-Fluoro-5-(2-(4-methylpiperazin-1-yl)benzylcarbamoyl)phenyl)-7-(1-methyl-1H-pyrazol-4-yl)imidazo[1,2-a]pyridine-3-carboxamide
CID 71283574
TRK degrader CG416
CID 146410659
N-[2-[4-[[[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-7-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazolo[3,4-c]pyridin-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 168079772
N-[2-[4-[[[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-7-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 168079804
3-[4-[2-(benzylamino)pyrimidin-5-yl]triazol-1-yl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 71453637
3-[4-[2-(cyclohexylamino)pyrimidin-5-yl]triazol-1-yl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 71460799
4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(2-piperidin-1-ylpyrimidin-5-yl)triazol-1-yl]benzamide
CID 71460800
4-[6-[4-[[4-[6-[(6-Acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]methyl]triazol-1-yl]hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 155512735
2-(2,6-Dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[2-[4-[[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione
CID 155514337
2-(2,6-Dioxopiperidin-3-yl)-4-[2-[2-[2-[4-[[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]methyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione
CID 155525769
2-(2,6-Dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[4-[[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione
CID 155542441
4-[5-[4-[[4-[6-[(6-Acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]methyl]triazol-1-yl]pentylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 155543473

Frequently Asked Questions

What is the IUPAC name of (4-fluoro-2-pyrimidin-2-ylphenyl)-[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone;(3-fluoro-2-pyrimidin-2-ylphenyl)-[6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone;[3-fluoro-2-(triazol-2-yl)phenyl]-[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone;[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-[2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of (4-fluoro-2-pyrimidin-2-ylphenyl)-[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone;(3-fluoro-2-pyrimidin-2-ylphenyl)-[6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone;[3-fluoro-2-(triazol-2-yl)phenyl]-[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone;[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-[2-(triazol-2-yl)phenyl]methanone (CID 158967157) is (4-fluoro-2-pyrimidin-2-ylphenyl)-[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone;(3-fluoro-2-pyrimidin-2-ylphenyl)-[6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone;[3-fluoro-2-(triazol-2-yl)phenyl]-[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone;[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-[2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for (4-fluoro-2-pyrimidin-2-ylphenyl)-[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone;(3-fluoro-2-pyrimidin-2-ylphenyl)-[6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone;[3-fluoro-2-(triazol-2-yl)phenyl]-[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone;[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-[2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for (4-fluoro-2-pyrimidin-2-ylphenyl)-[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone;(3-fluoro-2-pyrimidin-2-ylphenyl)-[6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone;[3-fluoro-2-(triazol-2-yl)phenyl]-[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone;[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-[2-(triazol-2-yl)phenyl]methanone is Cc1cnc(NC2CC3CCC2N(C(=O)c2ccc(F)cc2-c2ncccn2)C3)cn1.Cc1cnc(NC2CC3CCC2N(C(=O)c2cccc(F)c2-n2nccn2)C3)cn1.Cc1cnc(NC2CC3CCC2N(C(=O)c2ccccc2-n2nccn2)C3)cn1.O=C(c1cccc(F)c1-c1ncccn1)N1CC2CCC1C(Nc1cnc(C(F)(F)F)cn1)C2.
What is the InChIKey of (4-fluoro-2-pyrimidin-2-ylphenyl)-[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone;(3-fluoro-2-pyrimidin-2-ylphenyl)-[6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone;[3-fluoro-2-(triazol-2-yl)phenyl]-[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone;[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-[2-(triazol-2-yl)phenyl]methanone?
The InChIKey is JNISVDTVJDMVEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F4N6O.C23H23FN6O.C21H22FN7O.C21H23N7O/c24-15-4-1-3-14(20(15)21-28-7-2-8-29-21)22(34)33-12-13-5-6-17(33)16(9-13)32-19-11-30-18(10-31-19)23(25,26)27;1-14-11-28-21(12-27-14)29-19-9-15-3-6-20(19)30(13-15)23(31)17-5-4-16(24)10-18(17)22-25-7-2-8-26-22;1-13-10-24-19(11-23-13)27-17-9-14-5-6-18(17)28(12-14)21(30)15-3-2-4-16(22)20(15)29-25-7-8-26-29;1-14-11-23-20(12-22-14)26-17-10-15-6-7-19(17)27(13-15)21(29)16-4-2-3-5-18(16)28-24-8-9-25-28/h1-4,7-8,10-11,13,16-17H,5-6,9,12H2,(H,31,32);2,4-5,7-8,10-12,15,19-20H,3,6,9,13H2,1H3,(H,28,29);2-4,7-8,10-11,14,17-18H,5-6,9,12H2,1H3,(H,24,27);2-5,8-9,11-12,15,17,19H,6-7,10,13H2,1H3,(H,23,26).
What are the key properties of (4-fluoro-2-pyrimidin-2-ylphenyl)-[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone;(3-fluoro-2-pyrimidin-2-ylphenyl)-[6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone;[3-fluoro-2-(triazol-2-yl)phenyl]-[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone;[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-[2-(triazol-2-yl)phenyl]methanone?
(4-fluoro-2-pyrimidin-2-ylphenyl)-[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone;(3-fluoro-2-pyrimidin-2-ylphenyl)-[6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone;[3-fluoro-2-(triazol-2-yl)phenyl]-[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone;[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-[2-(triazol-2-yl)phenyl]methanone has a molecular weight of 1687.84 g/mol, XLogP of 12.76, 16 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluoro-2-pyrimidin-2-ylphenyl)-[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone;(3-fluoro-2-pyrimidin-2-ylphenyl)-[6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone;[3-fluoro-2-(triazol-2-yl)phenyl]-[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone;[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-[2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 158967157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).