[6-[1-[3,5-bis(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-5-methylpyrimidin-4-yl]-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]methanone;[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[4-(2-methylphenyl)-1,4-diazepan-1-yl]pyrimidin-4-yl]methanone;[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]pyrimidin-4-yl]methanone;[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[1-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-4-yl]methanone;[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[6-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]pyrimidin-4-yl]methanone

C139H177F15N28O15 — CID 159060928

IUPAC[6-[1-[3,5-bis(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-5-methylpyrimidin-4-yl]-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]methanone;[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[4-(2-methylphenyl)-1,4-diazepan-1-yl]pyrimidin-4-yl]methanone;[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]pyrimidin-4-yl]methanone;[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[1-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-4-yl]methanone;[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[6-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]pyrimidin-4-yl]methanone
SMILESCOC1COCCC1NC1CCN(C(=O)c2ncnc(N3CC4CC4(c4cc(C(F)(F)F)cc(C(F)(F)F)c4)C3)c2C)CC1.COC1COCCC1NC1CCN(C(=O)c2ncnc(N3CC4CC4(c4cccc(C(F)(F)F)c4)C3)c2C)CC1.COC1COCCC1NC1CCN(C(=O)c2ncnc(N3CCCN(c4ccccc4C)CC3)c2C)CC1.COC1COCCC1NC1CCN(C(=O)c2ncnc(N3CCc4ncc(C(F)(F)F)cc4C3)c2C)CC1.CO[C@@H]1COCC[C@@H]1NC1CCN(C(=O)c2cc(N3CCc4ncc(C(F)(F)F)cc4C3)ncn2)CC1
InChIInChI=1S/C30H35F6N5O3.C29H36F3N5O3.C29H42N6O3.C26H33F3N6O3.C25H31F3N6O3/c1-17-25(27(42)40-6-3-22(4-7-40)39-23-5-8-44-14-24(23)43-2)37-16-38-26(17)41-13-21-12-28(21,15-41)18-9-19(29(31,32)33)11-20(10-18)30(34,35)36;1-18-25(27(38)36-9-6-22(7-10-36)35-23-8-11-40-15-24(23)39-2)33-17-34-26(18)37-14-21-13-28(21,16-37)19-4-3-5-20(12-19)29(30,31)32;1-21-7-4-5-8-25(21)33-12-6-13-34(17-16-33)28-22(2)27(30-20-31-28)29(36)35-14-9-23(10-15-35)32-24-11-18-38-19-26(24)37-3;1-16-23(25(36)34-7-3-19(4-8-34)33-21-6-10-38-14-22(21)37-2)31-15-32-24(16)35-9-5-20-17(13-35)11-18(12-30-20)26(27,28)29;1-36-22-14-37-9-5-20(22)32-18-2-6-33(7-3-18)24(35)21-11-23(31-15-30-21)34-8-4-19-16(13-34)10-17(12-29-19)25(26,27)28/h9-11,16,21-24,39H,3-8,12-15H2,1-2H3;3-5,12,17,21-24,35H,6-11,13-16H2,1-2H3;4-5,7-8,20,23-24,26,32H,6,9-19H2,1-3H3;11-12,15,19,21-22,33H,3-10,13-14H2,1-2H3;10-12,15,18,20,22,32H,2-9,13-14H2,1H3/t;;;;20-,22+/m....0/s1
InChIKeyJYLOCNSVQKEUCR-NCLIBNQOSA-N
MW2765.10 g/mol
LogP16.20
Rot. Bonds28

About [6-[1-[3,5-bis(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-5-methylpyrimidin-4-yl]-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]methanone;[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[4-(2-methylphenyl)-1,4-diazepan-1-yl]pyrimidin-4-yl]methanone;[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]pyrimidin-4-yl]methanone;[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[1-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-4-yl]methanone;[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[6-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]pyrimidin-4-yl]methanone

[6-[1-[3,5-bis(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-5-methylpyrimidin-4-yl]-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]methanone;[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[4-(2-methylphenyl)-1,4-diazepan-1-yl]pyrimidin-4-yl]methanone;[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]pyrimidin-4-yl]methanone;[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[1-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-4-yl]methanone;[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[6-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]pyrimidin-4-yl]methanone (PubChem CID 159060928) has the molecular formula C139H177F15N28O15 and a molecular weight of 2765.10 g/mol. Its IUPAC name is [6-[1-[3,5-bis(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-5-methylpyrimidin-4-yl]-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]methanone;[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[4-(2-methylphenyl)-1,4-diazepan-1-yl]pyrimidin-4-yl]methanone;[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]pyrimidin-4-yl]methanone;[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[1-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-4-yl]methanone;[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[6-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]pyrimidin-4-yl]methanone.

Molecular Properties

Compound Name[6-[1-[3,5-bis(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-5-methylpyrimidin-4-yl]-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]methanone;[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[4-(2-methylphenyl)-1,4-diazepan-1-yl]pyrimidin-4-yl]methanone;[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]pyrimidin-4-yl]methanone;[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[1-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-4-yl]methanone;[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[6-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]pyrimidin-4-yl]methanone
PubChem CID159060928
Molecular FormulaC139H177F15N28O15
Molecular Weight2765.10 g/mol
Exact Mass2763.37
IUPAC Name[6-[1-[3,5-bis(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-5-methylpyrimidin-4-yl]-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]methanone;[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[4-(2-methylphenyl)-1,4-diazepan-1-yl]pyrimidin-4-yl]methanone;[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]pyrimidin-4-yl]methanone;[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[1-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-4-yl]methanone;[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[6-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]pyrimidin-4-yl]methanone
SMILESCOC1COCCC1NC1CCN(C(=O)c2ncnc(N3CC4CC4(c4cc(C(F)(F)F)cc(C(F)(F)F)c4)C3)c2C)CC1.COC1COCCC1NC1CCN(C(=O)c2ncnc(N3CC4CC4(c4cccc(C(F)(F)F)c4)C3)c2C)CC1.COC1COCCC1NC1CCN(C(=O)c2ncnc(N3CCCN(c4ccccc4C)CC3)c2C)CC1.COC1COCCC1NC1CCN(C(=O)c2ncnc(N3CCc4ncc(C(F)(F)F)cc4C3)c2C)CC1.CO[C@@H]1COCC[C@@H]1NC1CCN(C(=O)c2cc(N3CCc4ncc(C(F)(F)F)cc4C3)ncn2)CC1
InChIInChI=1S/C30H35F6N5O3.C29H36F3N5O3.C29H42N6O3.C26H33F3N6O3.C25H31F3N6O3/c1-17-25(27(42)40-6-3-22(4-7-40)39-23-5-8-44-14-24(23)43-2)37-16-38-26(17)41-13-21-12-28(21,15-41)18-9-19(29(31,32)33)11-20(10-18)30(34,35)36;1-18-25(27(38)36-9-6-22(7-10-36)35-23-8-11-40-15-24(23)39-2)33-17-34-26(18)37-14-21-13-28(21,16-37)19-4-3-5-20(12-19)29(30,31)32;1-21-7-4-5-8-25(21)33-12-6-13-34(17-16-33)28-22(2)27(30-20-31-28)29(36)35-14-9-23(10-15-35)32-24-11-18-38-19-26(24)37-3;1-16-23(25(36)34-7-3-19(4-8-34)33-21-6-10-38-14-22(21)37-2)31-15-32-24(16)35-9-5-20-17(13-35)11-18(12-30-20)26(27,28)29;1-36-22-14-37-9-5-20(22)32-18-2-6-33(7-3-18)24(35)21-11-23(31-15-30-21)34-8-4-19-16(13-34)10-17(12-29-19)25(26,27)28/h9-11,16,21-24,39H,3-8,12-15H2,1-2H3;3-5,12,17,21-24,35H,6-11,13-16H2,1-2H3;4-5,7-8,20,23-24,26,32H,6,9-19H2,1-3H3;11-12,15,19,21-22,33H,3-10,13-14H2,1-2H3;10-12,15,18,20,22,32H,2-9,13-14H2,1H3/t;;;;20-,22+/m....0/s1
InChIKeyJYLOCNSVQKEUCR-NCLIBNQOSA-N
XLogP16.20
TPSA428.12 Ų
H-Bond Donors5
H-Bond Acceptors38
Rotatable Bonds28
Heavy Atoms197
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002765.10
LogP ≤ 516.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1038

Analyze [6-[1-[3,5-bis(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-5-methylpyrimidin-4-yl]-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]methanone;[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[4-(2-methylphenyl)-1,4-diazepan-1-yl]pyrimidin-4-yl]methanone;[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]pyrimidin-4-yl]methanone;[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[1-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-4-yl]methanone;[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[6-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]pyrimidin-4-yl]methanone with MolForge

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Related Compounds

[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methanone;[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone;[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-4-yl]methanone;[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-4-yl]methanone;[4-[(3-methoxyoxan-4-yl)methyl]piperidin-1-yl]-[5-methyl-6-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)pyrimidin-4-yl]methanone
CID 158946131
N-[(3,3-difluorocyclobutyl)methyl]-4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide;N-(2-methoxyethyl)-2-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidine-4-carboxamide;N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-2-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidine-4-carboxamide
CID 159477389
6-[2-[2-[2-[2-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-N-[(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]pyrimidine-4-carboxamide
CID 167464077
N-[2-[2-[2-[2-[2-[2-[(6-formyl-2-pyridinyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]formamide;methanamine;1-[4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-2-one;1-methyl-5-pyridin-3-ylpyrrolidin-2-one
CID 167464310
N-[2-[2-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]ethoxy]ethyl]-5-[4-[[(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]carbamoyl]cyclohexyl]pyridine-2-carboxamide
CID 167464357
5-[1-[2-[2-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]ethoxy]ethyl]piperidin-4-yl]-N-[(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]pyridine-2-carboxamide
CID 167464369
2-[3-[2-[2-[2-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propyl]-N-[(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]pyridine-4-carboxamide
CID 167464470
6-[2-[2-[2-[2-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-N-[(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]pyridine-2-carboxamide
CID 167464514
6-[2-[2-[2-[2-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-N-[2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]ethyl]pyridine-2-carboxamide
CID 169630660
2-[3-[2-[2-[2-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propyl]-N-[2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]ethyl]pyridine-4-carboxamide
CID 169631404
6-[2-[2-[2-[2-[2-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-N-[(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]pyridine-2-carboxamide
CID 172379424
N-[2-[2-[2-[2-[2-[(4-formyl-2-pyridinyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1-methyl-5-oxopyrrolidine-3-carboxamide;methanamine;1-[4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-2-one;pyridine
CID 172379527

Frequently Asked Questions

What is the IUPAC name of [6-[1-[3,5-bis(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-5-methylpyrimidin-4-yl]-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]methanone;[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[4-(2-methylphenyl)-1,4-diazepan-1-yl]pyrimidin-4-yl]methanone;[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]pyrimidin-4-yl]methanone;[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[1-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-4-yl]methanone;[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[6-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]pyrimidin-4-yl]methanone?
The IUPAC name of [6-[1-[3,5-bis(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-5-methylpyrimidin-4-yl]-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]methanone;[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[4-(2-methylphenyl)-1,4-diazepan-1-yl]pyrimidin-4-yl]methanone;[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]pyrimidin-4-yl]methanone;[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[1-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-4-yl]methanone;[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[6-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]pyrimidin-4-yl]methanone (CID 159060928) is [6-[1-[3,5-bis(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-5-methylpyrimidin-4-yl]-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]methanone;[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[4-(2-methylphenyl)-1,4-diazepan-1-yl]pyrimidin-4-yl]methanone;[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]pyrimidin-4-yl]methanone;[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[1-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-4-yl]methanone;[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[6-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]pyrimidin-4-yl]methanone.
What is the SMILES notation for [6-[1-[3,5-bis(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-5-methylpyrimidin-4-yl]-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]methanone;[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[4-(2-methylphenyl)-1,4-diazepan-1-yl]pyrimidin-4-yl]methanone;[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]pyrimidin-4-yl]methanone;[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[1-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-4-yl]methanone;[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[6-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]pyrimidin-4-yl]methanone?
The canonical SMILES for [6-[1-[3,5-bis(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-5-methylpyrimidin-4-yl]-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]methanone;[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[4-(2-methylphenyl)-1,4-diazepan-1-yl]pyrimidin-4-yl]methanone;[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]pyrimidin-4-yl]methanone;[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[1-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-4-yl]methanone;[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[6-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]pyrimidin-4-yl]methanone is COC1COCCC1NC1CCN(C(=O)c2ncnc(N3CC4CC4(c4cc(C(F)(F)F)cc(C(F)(F)F)c4)C3)c2C)CC1.COC1COCCC1NC1CCN(C(=O)c2ncnc(N3CC4CC4(c4cccc(C(F)(F)F)c4)C3)c2C)CC1.COC1COCCC1NC1CCN(C(=O)c2ncnc(N3CCCN(c4ccccc4C)CC3)c2C)CC1.COC1COCCC1NC1CCN(C(=O)c2ncnc(N3CCc4ncc(C(F)(F)F)cc4C3)c2C)CC1.CO[C@@H]1COCC[C@@H]1NC1CCN(C(=O)c2cc(N3CCc4ncc(C(F)(F)F)cc4C3)ncn2)CC1.
What is the InChIKey of [6-[1-[3,5-bis(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-5-methylpyrimidin-4-yl]-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]methanone;[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[4-(2-methylphenyl)-1,4-diazepan-1-yl]pyrimidin-4-yl]methanone;[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]pyrimidin-4-yl]methanone;[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[1-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-4-yl]methanone;[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[6-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]pyrimidin-4-yl]methanone?
The InChIKey is JYLOCNSVQKEUCR-NCLIBNQOSA-N. The full InChI is InChI=1S/C30H35F6N5O3.C29H36F3N5O3.C29H42N6O3.C26H33F3N6O3.C25H31F3N6O3/c1-17-25(27(42)40-6-3-22(4-7-40)39-23-5-8-44-14-24(23)43-2)37-16-38-26(17)41-13-21-12-28(21,15-41)18-9-19(29(31,32)33)11-20(10-18)30(34,35)36;1-18-25(27(38)36-9-6-22(7-10-36)35-23-8-11-40-15-24(23)39-2)33-17-34-26(18)37-14-21-13-28(21,16-37)19-4-3-5-20(12-19)29(30,31)32;1-21-7-4-5-8-25(21)33-12-6-13-34(17-16-33)28-22(2)27(30-20-31-28)29(36)35-14-9-23(10-15-35)32-24-11-18-38-19-26(24)37-3;1-16-23(25(36)34-7-3-19(4-8-34)33-21-6-10-38-14-22(21)37-2)31-15-32-24(16)35-9-5-20-17(13-35)11-18(12-30-20)26(27,28)29;1-36-22-14-37-9-5-20(22)32-18-2-6-33(7-3-18)24(35)21-11-23(31-15-30-21)34-8-4-19-16(13-34)10-17(12-29-19)25(26,27)28/h9-11,16,21-24,39H,3-8,12-15H2,1-2H3;3-5,12,17,21-24,35H,6-11,13-16H2,1-2H3;4-5,7-8,20,23-24,26,32H,6,9-19H2,1-3H3;11-12,15,19,21-22,33H,3-10,13-14H2,1-2H3;10-12,15,18,20,22,32H,2-9,13-14H2,1H3/t;;;;20-,22+/m....0/s1.
What are the key properties of [6-[1-[3,5-bis(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-5-methylpyrimidin-4-yl]-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]methanone;[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[4-(2-methylphenyl)-1,4-diazepan-1-yl]pyrimidin-4-yl]methanone;[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]pyrimidin-4-yl]methanone;[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[1-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-4-yl]methanone;[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[6-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]pyrimidin-4-yl]methanone?
[6-[1-[3,5-bis(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-5-methylpyrimidin-4-yl]-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]methanone;[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[4-(2-methylphenyl)-1,4-diazepan-1-yl]pyrimidin-4-yl]methanone;[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]pyrimidin-4-yl]methanone;[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[1-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-4-yl]methanone;[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[6-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]pyrimidin-4-yl]methanone has a molecular weight of 2765.10 g/mol, XLogP of 16.20, 28 rotatable bonds, 5 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[1-[3,5-bis(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-5-methylpyrimidin-4-yl]-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]methanone;[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[4-(2-methylphenyl)-1,4-diazepan-1-yl]pyrimidin-4-yl]methanone;[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]pyrimidin-4-yl]methanone;[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[1-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-4-yl]methanone;[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[6-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]pyrimidin-4-yl]methanone is sourced from PubChem (CID 159060928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).