5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-2,4-difluorophenyl]-4,6-dimethyl-2-(4-phenylpiperidin-1-yl)pyrimidine;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-2,4-difluorophenyl]-2-(4-isocyano-4-phenylpiperidin-1-yl)-4,6-dimethylpyrimidine;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-2-(4-isocyano-4-phenylpiperidin-1-yl)-4,6-dimethylpyrimidine;1-[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-6-methyl-2-pyridinyl]-4-methylpiperidin-4-ol;3-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-2-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]pyridine

C167H167F10N15O6 — CID 159477430

IUPAC5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-2,4-difluorophenyl]-4,6-dimethyl-2-(4-phenylpiperidin-1-yl)pyrimidine;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-2,4-difluorophenyl]-2-(4-isocyano-4-phenylpiperidin-1-yl)-4,6-dimethylpyrimidine;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-2-(4-isocyano-4-phenylpiperidin-1-yl)-4,6-dimethylpyrimidine;1-[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-6-methyl-2-pyridinyl]-4-methylpiperidin-4-ol;3-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-2-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]pyridine
SMILESCc1nc(N2CCC(C(F)(F)F)CC2)ccc1-c1ccc(F)c(COc2ccc3c(c2)C[C@H]2[C@H](C)[C@@H]32)c1.Cc1nc(N2CCC(C)(O)CC2)ccc1-c1ccc(F)c(COc2ccc3c(c2)C[C@H]2[C@H](C)[C@@H]32)c1.Cc1nc(N2CCC(c3ccccc3)CC2)nc(C)c1-c1ccc(F)c(COc2ccc3c(c2)C[C@H]2[C@H](C)[C@@H]32)c1F.[C-]#[N+]C1(c2ccccc2)CCN(c2nc(C)c(-c3ccc(F)c(COc4ccc5c(c4)C[C@H]4[C@H](C)[C@@H]54)c3)c(C)n2)CC1.[C-]#[N+]C1(c2ccccc2)CCN(c2nc(C)c(-c3ccc(F)c(COc4ccc5c(c4)C[C@H]4[C@H](C)[C@@H]54)c3F)c(C)n2)CC1
InChIInChI=1S/C36H34F2N4O.C36H35FN4O.C35H35F2N3O.C30H30F4N2O.C30H33FN2O2/c1-21-29-19-24-18-26(10-11-27(24)32(21)29)43-20-30-31(37)13-12-28(34(30)38)33-22(2)40-35(41-23(33)3)42-16-14-36(39-4,15-17-42)25-8-6-5-7-9-25;1-22-31-20-26-19-29(11-12-30(26)33(22)31)42-21-27-18-25(10-13-32(27)37)34-23(2)39-35(40-24(34)3)41-16-14-36(38-4,15-17-41)28-8-6-5-7-9-28;1-20-29-18-25-17-26(9-10-27(25)32(20)29)41-19-30-31(36)12-11-28(34(30)37)33-21(2)38-35(39-22(33)3)40-15-13-24(14-16-40)23-7-5-4-6-8-23;1-17-26-15-20-14-23(4-5-25(20)29(17)26)37-16-21-13-19(3-7-27(21)31)24-6-8-28(35-18(24)2)36-11-9-22(10-12-36)30(32,33)34;1-18-26-16-21-15-23(5-6-25(21)29(18)26)35-17-22-14-20(4-8-27(22)31)24-7-9-28(32-19(24)2)33-12-10-30(3,34)11-13-33/h5-13,18,21,29,32H,14-17,19-20H2,1-3H3;5-13,18-19,22,31,33H,14-17,20-21H2,1-3H3;4-12,17,20,24,29,32H,13-16,18-19H2,1-3H3;3-8,13-14,17,22,26,29H,9-12,15-16H2,1-2H3;4-9,14-15,18,26,29,34H,10-13,16-17H2,1-3H3/t21-,29-,32-;22-,31-,33-;20-,29-,32-;17-,26-,29-;18-,26-,29-/m00000/s1
InChIKeyLWOGKIFBHOXYBF-GGFKFCOTSA-N
MW2670.25 g/mol
LogP37.14
Rot. Bonds28

About 5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-2,4-difluorophenyl]-4,6-dimethyl-2-(4-phenylpiperidin-1-yl)pyrimidine;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-2,4-difluorophenyl]-2-(4-isocyano-4-phenylpiperidin-1-yl)-4,6-dimethylpyrimidine;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-2-(4-isocyano-4-phenylpiperidin-1-yl)-4,6-dimethylpyrimidine;1-[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-6-methyl-2-pyridinyl]-4-methylpiperidin-4-ol;3-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-2-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]pyridine

5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-2,4-difluorophenyl]-4,6-dimethyl-2-(4-phenylpiperidin-1-yl)pyrimidine;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-2,4-difluorophenyl]-2-(4-isocyano-4-phenylpiperidin-1-yl)-4,6-dimethylpyrimidine;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-2-(4-isocyano-4-phenylpiperidin-1-yl)-4,6-dimethylpyrimidine;1-[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-6-methyl-2-pyridinyl]-4-methylpiperidin-4-ol;3-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-2-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]pyridine (PubChem CID 159477430) has the molecular formula C167H167F10N15O6 and a molecular weight of 2670.25 g/mol. Its IUPAC name is 5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-2,4-difluorophenyl]-4,6-dimethyl-2-(4-phenylpiperidin-1-yl)pyrimidine;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-2,4-difluorophenyl]-2-(4-isocyano-4-phenylpiperidin-1-yl)-4,6-dimethylpyrimidine;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-2-(4-isocyano-4-phenylpiperidin-1-yl)-4,6-dimethylpyrimidine;1-[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-6-methyl-2-pyridinyl]-4-methylpiperidin-4-ol;3-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-2-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]pyridine.

Molecular Properties

Compound Name5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-2,4-difluorophenyl]-4,6-dimethyl-2-(4-phenylpiperidin-1-yl)pyrimidine;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-2,4-difluorophenyl]-2-(4-isocyano-4-phenylpiperidin-1-yl)-4,6-dimethylpyrimidine;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-2-(4-isocyano-4-phenylpiperidin-1-yl)-4,6-dimethylpyrimidine;1-[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-6-methyl-2-pyridinyl]-4-methylpiperidin-4-ol;3-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-2-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]pyridine
PubChem CID159477430
Molecular FormulaC167H167F10N15O6
Molecular Weight2670.25 g/mol
Exact Mass2668.31
IUPAC Name5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-2,4-difluorophenyl]-4,6-dimethyl-2-(4-phenylpiperidin-1-yl)pyrimidine;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-2,4-difluorophenyl]-2-(4-isocyano-4-phenylpiperidin-1-yl)-4,6-dimethylpyrimidine;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-2-(4-isocyano-4-phenylpiperidin-1-yl)-4,6-dimethylpyrimidine;1-[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-6-methyl-2-pyridinyl]-4-methylpiperidin-4-ol;3-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-2-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]pyridine
SMILESCc1nc(N2CCC(C(F)(F)F)CC2)ccc1-c1ccc(F)c(COc2ccc3c(c2)C[C@H]2[C@H](C)[C@@H]32)c1.Cc1nc(N2CCC(C)(O)CC2)ccc1-c1ccc(F)c(COc2ccc3c(c2)C[C@H]2[C@H](C)[C@@H]32)c1.Cc1nc(N2CCC(c3ccccc3)CC2)nc(C)c1-c1ccc(F)c(COc2ccc3c(c2)C[C@H]2[C@H](C)[C@@H]32)c1F.[C-]#[N+]C1(c2ccccc2)CCN(c2nc(C)c(-c3ccc(F)c(COc4ccc5c(c4)C[C@H]4[C@H](C)[C@@H]54)c3)c(C)n2)CC1.[C-]#[N+]C1(c2ccccc2)CCN(c2nc(C)c(-c3ccc(F)c(COc4ccc5c(c4)C[C@H]4[C@H](C)[C@@H]54)c3F)c(C)n2)CC1
InChIInChI=1S/C36H34F2N4O.C36H35FN4O.C35H35F2N3O.C30H30F4N2O.C30H33FN2O2/c1-21-29-19-24-18-26(10-11-27(24)32(21)29)43-20-30-31(37)13-12-28(34(30)38)33-22(2)40-35(41-23(33)3)42-16-14-36(39-4,15-17-42)25-8-6-5-7-9-25;1-22-31-20-26-19-29(11-12-30(26)33(22)31)42-21-27-18-25(10-13-32(27)37)34-23(2)39-35(40-24(34)3)41-16-14-36(38-4,15-17-41)28-8-6-5-7-9-28;1-20-29-18-25-17-26(9-10-27(25)32(20)29)41-19-30-31(36)12-11-28(34(30)37)33-21(2)38-35(39-22(33)3)40-15-13-24(14-16-40)23-7-5-4-6-8-23;1-17-26-15-20-14-23(4-5-25(20)29(17)26)37-16-21-13-19(3-7-27(21)31)24-6-8-28(35-18(24)2)36-11-9-22(10-12-36)30(32,33)34;1-18-26-16-21-15-23(5-6-25(21)29(18)26)35-17-22-14-20(4-8-27(22)31)24-7-9-28(32-19(24)2)33-12-10-30(3,34)11-13-33/h5-13,18,21,29,32H,14-17,19-20H2,1-3H3;5-13,18-19,22,31,33H,14-17,20-21H2,1-3H3;4-12,17,20,24,29,32H,13-16,18-19H2,1-3H3;3-8,13-14,17,22,26,29H,9-12,15-16H2,1-2H3;4-9,14-15,18,26,29,34H,10-13,16-17H2,1-3H3/t21-,29-,32-;22-,31-,33-;20-,29-,32-;17-,26-,29-;18-,26-,29-/m00000/s1
InChIKeyLWOGKIFBHOXYBF-GGFKFCOTSA-N
XLogP37.14
TPSA194.42 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds28
Heavy Atoms198
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002670.25
LogP ≤ 537.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-2,4-difluorophenyl]-4,6-dimethyl-2-(4-phenylpiperidin-1-yl)pyrimidine;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-2,4-difluorophenyl]-2-(4-isocyano-4-phenylpiperidin-1-yl)-4,6-dimethylpyrimidine;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-2-(4-isocyano-4-phenylpiperidin-1-yl)-4,6-dimethylpyrimidine;1-[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-6-methyl-2-pyridinyl]-4-methylpiperidin-4-ol;3-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-2-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-2,4-difluorophenyl]-4,6-dimethyl-2-(4-phenylpiperidin-1-yl)pyrimidine;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-2,4-difluorophenyl]-2-(4-isocyano-4-phenylpiperidin-1-yl)-4,6-dimethylpyrimidine;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-2-(4-isocyano-4-phenylpiperidin-1-yl)-4,6-dimethylpyrimidine;1-[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-6-methyl-2-pyridinyl]-4-methylpiperidin-4-ol;3-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-2-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]pyridine?
The IUPAC name of 5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-2,4-difluorophenyl]-4,6-dimethyl-2-(4-phenylpiperidin-1-yl)pyrimidine;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-2,4-difluorophenyl]-2-(4-isocyano-4-phenylpiperidin-1-yl)-4,6-dimethylpyrimidine;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-2-(4-isocyano-4-phenylpiperidin-1-yl)-4,6-dimethylpyrimidine;1-[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-6-methyl-2-pyridinyl]-4-methylpiperidin-4-ol;3-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-2-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]pyridine (CID 159477430) is 5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-2,4-difluorophenyl]-4,6-dimethyl-2-(4-phenylpiperidin-1-yl)pyrimidine;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-2,4-difluorophenyl]-2-(4-isocyano-4-phenylpiperidin-1-yl)-4,6-dimethylpyrimidine;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-2-(4-isocyano-4-phenylpiperidin-1-yl)-4,6-dimethylpyrimidine;1-[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-6-methyl-2-pyridinyl]-4-methylpiperidin-4-ol;3-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-2-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]pyridine.
What is the SMILES notation for 5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-2,4-difluorophenyl]-4,6-dimethyl-2-(4-phenylpiperidin-1-yl)pyrimidine;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-2,4-difluorophenyl]-2-(4-isocyano-4-phenylpiperidin-1-yl)-4,6-dimethylpyrimidine;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-2-(4-isocyano-4-phenylpiperidin-1-yl)-4,6-dimethylpyrimidine;1-[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-6-methyl-2-pyridinyl]-4-methylpiperidin-4-ol;3-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-2-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]pyridine?
The canonical SMILES for 5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-2,4-difluorophenyl]-4,6-dimethyl-2-(4-phenylpiperidin-1-yl)pyrimidine;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-2,4-difluorophenyl]-2-(4-isocyano-4-phenylpiperidin-1-yl)-4,6-dimethylpyrimidine;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-2-(4-isocyano-4-phenylpiperidin-1-yl)-4,6-dimethylpyrimidine;1-[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-6-methyl-2-pyridinyl]-4-methylpiperidin-4-ol;3-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-2-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]pyridine is Cc1nc(N2CCC(C(F)(F)F)CC2)ccc1-c1ccc(F)c(COc2ccc3c(c2)C[C@H]2[C@H](C)[C@@H]32)c1.Cc1nc(N2CCC(C)(O)CC2)ccc1-c1ccc(F)c(COc2ccc3c(c2)C[C@H]2[C@H](C)[C@@H]32)c1.Cc1nc(N2CCC(c3ccccc3)CC2)nc(C)c1-c1ccc(F)c(COc2ccc3c(c2)C[C@H]2[C@H](C)[C@@H]32)c1F.[C-]#[N+]C1(c2ccccc2)CCN(c2nc(C)c(-c3ccc(F)c(COc4ccc5c(c4)C[C@H]4[C@H](C)[C@@H]54)c3)c(C)n2)CC1.[C-]#[N+]C1(c2ccccc2)CCN(c2nc(C)c(-c3ccc(F)c(COc4ccc5c(c4)C[C@H]4[C@H](C)[C@@H]54)c3F)c(C)n2)CC1.
What is the InChIKey of 5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-2,4-difluorophenyl]-4,6-dimethyl-2-(4-phenylpiperidin-1-yl)pyrimidine;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-2,4-difluorophenyl]-2-(4-isocyano-4-phenylpiperidin-1-yl)-4,6-dimethylpyrimidine;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-2-(4-isocyano-4-phenylpiperidin-1-yl)-4,6-dimethylpyrimidine;1-[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-6-methyl-2-pyridinyl]-4-methylpiperidin-4-ol;3-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-2-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]pyridine?
The InChIKey is LWOGKIFBHOXYBF-GGFKFCOTSA-N. The full InChI is InChI=1S/C36H34F2N4O.C36H35FN4O.C35H35F2N3O.C30H30F4N2O.C30H33FN2O2/c1-21-29-19-24-18-26(10-11-27(24)32(21)29)43-20-30-31(37)13-12-28(34(30)38)33-22(2)40-35(41-23(33)3)42-16-14-36(39-4,15-17-42)25-8-6-5-7-9-25;1-22-31-20-26-19-29(11-12-30(26)33(22)31)42-21-27-18-25(10-13-32(27)37)34-23(2)39-35(40-24(34)3)41-16-14-36(38-4,15-17-41)28-8-6-5-7-9-28;1-20-29-18-25-17-26(9-10-27(25)32(20)29)41-19-30-31(36)12-11-28(34(30)37)33-21(2)38-35(39-22(33)3)40-15-13-24(14-16-40)23-7-5-4-6-8-23;1-17-26-15-20-14-23(4-5-25(20)29(17)26)37-16-21-13-19(3-7-27(21)31)24-6-8-28(35-18(24)2)36-11-9-22(10-12-36)30(32,33)34;1-18-26-16-21-15-23(5-6-25(21)29(18)26)35-17-22-14-20(4-8-27(22)31)24-7-9-28(32-19(24)2)33-12-10-30(3,34)11-13-33/h5-13,18,21,29,32H,14-17,19-20H2,1-3H3;5-13,18-19,22,31,33H,14-17,20-21H2,1-3H3;4-12,17,20,24,29,32H,13-16,18-19H2,1-3H3;3-8,13-14,17,22,26,29H,9-12,15-16H2,1-2H3;4-9,14-15,18,26,29,34H,10-13,16-17H2,1-3H3/t21-,29-,32-;22-,31-,33-;20-,29-,32-;17-,26-,29-;18-,26-,29-/m00000/s1.
What are the key properties of 5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-2,4-difluorophenyl]-4,6-dimethyl-2-(4-phenylpiperidin-1-yl)pyrimidine;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-2,4-difluorophenyl]-2-(4-isocyano-4-phenylpiperidin-1-yl)-4,6-dimethylpyrimidine;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-2-(4-isocyano-4-phenylpiperidin-1-yl)-4,6-dimethylpyrimidine;1-[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-6-methyl-2-pyridinyl]-4-methylpiperidin-4-ol;3-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-2-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]pyridine?
5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-2,4-difluorophenyl]-4,6-dimethyl-2-(4-phenylpiperidin-1-yl)pyrimidine;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-2,4-difluorophenyl]-2-(4-isocyano-4-phenylpiperidin-1-yl)-4,6-dimethylpyrimidine;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-2-(4-isocyano-4-phenylpiperidin-1-yl)-4,6-dimethylpyrimidine;1-[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-6-methyl-2-pyridinyl]-4-methylpiperidin-4-ol;3-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-2-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]pyridine has a molecular weight of 2670.25 g/mol, XLogP of 37.14, 28 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-2,4-difluorophenyl]-4,6-dimethyl-2-(4-phenylpiperidin-1-yl)pyrimidine;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-2,4-difluorophenyl]-2-(4-isocyano-4-phenylpiperidin-1-yl)-4,6-dimethylpyrimidine;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-2-(4-isocyano-4-phenylpiperidin-1-yl)-4,6-dimethylpyrimidine;1-[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-6-methyl-2-pyridinyl]-4-methylpiperidin-4-ol;3-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-2-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]pyridine is sourced from PubChem (CID 159477430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).