tert-butyl (1S,4S)-5-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-chloropyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;5-(2,6-dichloropyrimidin-4-yl)-3-(trifluoromethyl)pyridin-2-amine;methane;hydrochloride

C41H50Cl4F6N12O4 — CID 158123669

IUPACtert-butyl (1S,4S)-5-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-chloropyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;5-(2,6-dichloropyrimidin-4-yl)-3-(trifluoromethyl)pyridin-2-amine;methane;hydrochloride
SMILESC.CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CN2.CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CN2c1cc(-c2cnc(N)c(C(F)(F)F)c2)nc(Cl)n1.Cl.Nc1ncc(-c2cc(Cl)nc(Cl)n2)cc1C(F)(F)F
InChIInChI=1S/C20H22ClF3N6O2.C10H5Cl2F3N4.C10H18N2O2.CH4.ClH/c1-19(2,3)32-18(31)30-9-11-5-12(30)8-29(11)15-6-14(27-17(21)28-15)10-4-13(20(22,23)24)16(25)26-7-10;11-7-2-6(18-9(12)19-7)4-1-5(10(13,14)15)8(16)17-3-4;1-10(2,3)14-9(13)12-6-7-4-8(12)5-11-7;;/h4,6-7,11-12H,5,8-9H2,1-3H3,(H2,25,26);1-3H,(H2,16,17);7-8,11H,4-6H2,1-3H3;1H4;1H/t11-,12-;;7-,8-;;/m0.0../s1
InChIKeyISFFKMUHCDBPRT-RYSXHMPUSA-N
MW1030.73 g/mol
LogP9.46
Rot. Bonds3

About tert-butyl (1S,4S)-5-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-chloropyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;5-(2,6-dichloropyrimidin-4-yl)-3-(trifluoromethyl)pyridin-2-amine;methane;hydrochloride

tert-butyl (1S,4S)-5-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-chloropyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;5-(2,6-dichloropyrimidin-4-yl)-3-(trifluoromethyl)pyridin-2-amine;methane;hydrochloride (PubChem CID 158123669) has the molecular formula C41H50Cl4F6N12O4 and a molecular weight of 1030.73 g/mol. Its IUPAC name is tert-butyl (1S,4S)-5-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-chloropyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;5-(2,6-dichloropyrimidin-4-yl)-3-(trifluoromethyl)pyridin-2-amine;methane;hydrochloride.

Molecular Properties

Compound Nametert-butyl (1S,4S)-5-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-chloropyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;5-(2,6-dichloropyrimidin-4-yl)-3-(trifluoromethyl)pyridin-2-amine;methane;hydrochloride
PubChem CID158123669
Molecular FormulaC41H50Cl4F6N12O4
Molecular Weight1030.73 g/mol
Exact Mass1028.27
IUPAC Nametert-butyl (1S,4S)-5-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-chloropyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;5-(2,6-dichloropyrimidin-4-yl)-3-(trifluoromethyl)pyridin-2-amine;methane;hydrochloride
SMILESC.CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CN2.CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CN2c1cc(-c2cnc(N)c(C(F)(F)F)c2)nc(Cl)n1.Cl.Nc1ncc(-c2cc(Cl)nc(Cl)n2)cc1C(F)(F)F
InChIInChI=1S/C20H22ClF3N6O2.C10H5Cl2F3N4.C10H18N2O2.CH4.ClH/c1-19(2,3)32-18(31)30-9-11-5-12(30)8-29(11)15-6-14(27-17(21)28-15)10-4-13(20(22,23)24)16(25)26-7-10;11-7-2-6(18-9(12)19-7)4-1-5(10(13,14)15)8(16)17-3-4;1-10(2,3)14-9(13)12-6-7-4-8(12)5-11-7;;/h4,6-7,11-12H,5,8-9H2,1-3H3,(H2,25,26);1-3H,(H2,16,17);7-8,11H,4-6H2,1-3H3;1H4;1H/t11-,12-;;7-,8-;;/m0.0../s1
InChIKeyISFFKMUHCDBPRT-RYSXHMPUSA-N
XLogP9.46
TPSA203.73 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds3
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001030.73
LogP ≤ 59.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Analyze tert-butyl (1S,4S)-5-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-chloropyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;5-(2,6-dichloropyrimidin-4-yl)-3-(trifluoromethyl)pyridin-2-amine;methane;hydrochloride with MolForge

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Related Compounds

2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-(2,2-difluoroethyl)-2-methylpropanamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-ethyl-2-methylpropanamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-(2-fluoroethyl)-2-methylpropanamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)propanamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)propanamide
CID 157112624
1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(3S,5R)-1-[5-chloro-2-(4-hydroxypiperidin-1-yl)pyrimidin-4-yl]-5-ethylpyrrolidin-3-yl]amino]pyrimidin-5-yl]-3-methylimidazolidin-2-one;1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(3S,5R)-1-(2,5-dichloropyrimidin-4-yl)-5-ethylpyrrolidin-3-yl]amino]pyrimidin-5-yl]-3-methylimidazolidin-2-one;piperidin-4-ol
CID 157205650
tert-butyl 4-[2-chloro-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(2,6-dichloro-4-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(5-methyl-2-pyridinyl)amino]-4-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;2,6-dichloro-4-iodopyridine;3,3-difluoropyrrolidine;4-(trifluoromethyl)pyrimidin-2-amine
CID 157375833
(9S)-4-chloro-N-[2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-4-amine
CID 157456327
tert-butyl 4-[2-chloro-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(2,6-dichloro-4-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(5-methyl-2-pyridinyl)amino]-4-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;4-chloropyridin-2-amine;2,6-dichloro-4-iodopyridine;3,3-difluoropyrrolidine
CID 157564815
(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperidine-2-carboxamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperidine-2-carboxamide;molecular hydrogen
CID 157568265
ethyl (3R)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate;molecular hydrogen;propan-2-yl (3R)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate;propyl (3R)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate
CID 157748840
sodium;bis(tert-butyl N-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]imidazol-4-yl]methyl]carbamate);5-(chloromethyl)-2-(trifluoromethyl)pyridine;hydride;1H-imidazole-5-carbonitrile;1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]imidazole-4-carbonitrile;[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]imidazol-4-yl]methanamine;hydrochloride
CID 157859294
tert-butyl 3-[[1-(aminomethyl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-4-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 3-[[1-[[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]methyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-4-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate;tert-butyl N-[imidazol-1-yl-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate;molecular hydrogen
CID 157934352
(2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-2,3-dimethyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-methylamino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-methylamino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-2-[[4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide
CID 157969361
1-[(1S,4S)-5-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone;5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-4-yl]-3-(trifluoromethyl)pyridin-2-amine;methoxyperoxymethane
CID 158186731
(2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-2,3-dimethyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-methylamino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-methylamino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-2-[[4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen
CID 158305500

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,4S)-5-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-chloropyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;5-(2,6-dichloropyrimidin-4-yl)-3-(trifluoromethyl)pyridin-2-amine;methane;hydrochloride?
The IUPAC name of tert-butyl (1S,4S)-5-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-chloropyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;5-(2,6-dichloropyrimidin-4-yl)-3-(trifluoromethyl)pyridin-2-amine;methane;hydrochloride (CID 158123669) is tert-butyl (1S,4S)-5-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-chloropyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;5-(2,6-dichloropyrimidin-4-yl)-3-(trifluoromethyl)pyridin-2-amine;methane;hydrochloride.
What is the SMILES notation for tert-butyl (1S,4S)-5-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-chloropyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;5-(2,6-dichloropyrimidin-4-yl)-3-(trifluoromethyl)pyridin-2-amine;methane;hydrochloride?
The canonical SMILES for tert-butyl (1S,4S)-5-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-chloropyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;5-(2,6-dichloropyrimidin-4-yl)-3-(trifluoromethyl)pyridin-2-amine;methane;hydrochloride is C.CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CN2.CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CN2c1cc(-c2cnc(N)c(C(F)(F)F)c2)nc(Cl)n1.Cl.Nc1ncc(-c2cc(Cl)nc(Cl)n2)cc1C(F)(F)F.
What is the InChIKey of tert-butyl (1S,4S)-5-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-chloropyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;5-(2,6-dichloropyrimidin-4-yl)-3-(trifluoromethyl)pyridin-2-amine;methane;hydrochloride?
The InChIKey is ISFFKMUHCDBPRT-RYSXHMPUSA-N. The full InChI is InChI=1S/C20H22ClF3N6O2.C10H5Cl2F3N4.C10H18N2O2.CH4.ClH/c1-19(2,3)32-18(31)30-9-11-5-12(30)8-29(11)15-6-14(27-17(21)28-15)10-4-13(20(22,23)24)16(25)26-7-10;11-7-2-6(18-9(12)19-7)4-1-5(10(13,14)15)8(16)17-3-4;1-10(2,3)14-9(13)12-6-7-4-8(12)5-11-7;;/h4,6-7,11-12H,5,8-9H2,1-3H3,(H2,25,26);1-3H,(H2,16,17);7-8,11H,4-6H2,1-3H3;1H4;1H/t11-,12-;;7-,8-;;/m0.0../s1.
What are the key properties of tert-butyl (1S,4S)-5-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-chloropyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;5-(2,6-dichloropyrimidin-4-yl)-3-(trifluoromethyl)pyridin-2-amine;methane;hydrochloride?
tert-butyl (1S,4S)-5-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-chloropyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;5-(2,6-dichloropyrimidin-4-yl)-3-(trifluoromethyl)pyridin-2-amine;methane;hydrochloride has a molecular weight of 1030.73 g/mol, XLogP of 9.46, 3 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,4S)-5-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-chloropyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;5-(2,6-dichloropyrimidin-4-yl)-3-(trifluoromethyl)pyridin-2-amine;methane;hydrochloride is sourced from PubChem (CID 158123669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).