tert-butyl 3-[4-[[4-[4-[[[3-[(2-methylpropan-2-yl)oxy]azetidine-1-carbonyl]amino]methyl]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]azetidine-1-carboxylate;N-[[4-[2-[[1-(1-methylazetidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide

C58H72F6N16O6 — CID 167694842

IUPACtert-butyl 3-[4-[[4-[4-[[[3-[(2-methylpropan-2-yl)oxy]azetidine-1-carbonyl]amino]methyl]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]azetidine-1-carboxylate;N-[[4-[2-[[1-(1-methylazetidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide
SMILESCC(C)(C)OC(=O)N1CC(n2cc(Nc3nccc(-c4ccc(CNC(=O)N5CC(OC(C)(C)C)C5)c(C(F)(F)F)c4)n3)cn2)C1.CN1CC(n2cc(Nc3nccc(-c4ccc(CNC(=O)N5CC(OC(C)(C)C)C5)c(C(F)(F)F)c4)n3)cn2)C1
InChIInChI=1S/C31H39F3N8O4.C27H33F3N8O2/c1-29(2,3)45-23-17-40(18-23)27(43)36-12-20-8-7-19(11-24(20)31(32,33)34)25-9-10-35-26(39-25)38-21-13-37-42(14-21)22-15-41(16-22)28(44)46-30(4,5)6;1-26(2,3)40-21-15-37(16-21)25(39)32-10-18-6-5-17(9-22(18)27(28,29)30)23-7-8-31-24(35-23)34-19-11-33-38(12-19)20-13-36(4)14-20/h7-11,13-14,22-23H,12,15-18H2,1-6H3,(H,36,43)(H,35,38,39);5-9,11-12,20-21H,10,13-16H2,1-4H3,(H,32,39)(H,31,34,35)
InChIKeyXMMLWWSBDWWGHG-UHFFFAOYSA-N
MW1203.31 g/mol
LogP9.90
Rot. Bonds14

About tert-butyl 3-[4-[[4-[4-[[[3-[(2-methylpropan-2-yl)oxy]azetidine-1-carbonyl]amino]methyl]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]azetidine-1-carboxylate;N-[[4-[2-[[1-(1-methylazetidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide

tert-butyl 3-[4-[[4-[4-[[[3-[(2-methylpropan-2-yl)oxy]azetidine-1-carbonyl]amino]methyl]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]azetidine-1-carboxylate;N-[[4-[2-[[1-(1-methylazetidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide (PubChem CID 167694842) has the molecular formula C58H72F6N16O6 and a molecular weight of 1203.31 g/mol. Its IUPAC name is tert-butyl 3-[4-[[4-[4-[[[3-[(2-methylpropan-2-yl)oxy]azetidine-1-carbonyl]amino]methyl]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]azetidine-1-carboxylate;N-[[4-[2-[[1-(1-methylazetidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide.

Molecular Properties

Compound Nametert-butyl 3-[4-[[4-[4-[[[3-[(2-methylpropan-2-yl)oxy]azetidine-1-carbonyl]amino]methyl]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]azetidine-1-carboxylate;N-[[4-[2-[[1-(1-methylazetidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide
PubChem CID167694842
Molecular FormulaC58H72F6N16O6
Molecular Weight1203.31 g/mol
Exact Mass1202.57
IUPAC Nametert-butyl 3-[4-[[4-[4-[[[3-[(2-methylpropan-2-yl)oxy]azetidine-1-carbonyl]amino]methyl]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]azetidine-1-carboxylate;N-[[4-[2-[[1-(1-methylazetidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide
SMILESCC(C)(C)OC(=O)N1CC(n2cc(Nc3nccc(-c4ccc(CNC(=O)N5CC(OC(C)(C)C)C5)c(C(F)(F)F)c4)n3)cn2)C1.CN1CC(n2cc(Nc3nccc(-c4ccc(CNC(=O)N5CC(OC(C)(C)C)C5)c(C(F)(F)F)c4)n3)cn2)C1
InChIInChI=1S/C31H39F3N8O4.C27H33F3N8O2/c1-29(2,3)45-23-17-40(18-23)27(43)36-12-20-8-7-19(11-24(20)31(32,33)34)25-9-10-35-26(39-25)38-21-13-37-42(14-21)22-15-41(16-22)28(44)46-30(4,5)6;1-26(2,3)40-21-15-37(16-21)25(39)32-10-18-6-5-17(9-22(18)27(28,29)30)23-7-8-31-24(35-23)34-19-11-33-38(12-19)20-13-36(4)14-20/h7-11,13-14,22-23H,12,15-18H2,1-6H3,(H,36,43)(H,35,38,39);5-9,11-12,20-21H,10,13-16H2,1-4H3,(H,32,39)(H,31,34,35)
InChIKeyXMMLWWSBDWWGHG-UHFFFAOYSA-N
XLogP9.90
TPSA227.18 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds14
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001203.31
LogP ≤ 59.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Analyze tert-butyl 3-[4-[[4-[4-[[[3-[(2-methylpropan-2-yl)oxy]azetidine-1-carbonyl]amino]methyl]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]azetidine-1-carboxylate;N-[[4-[2-[[1-(1-methylazetidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide with MolForge

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Related Compounds

Biib-068
CID 118139356
N-[(5R)-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide
CID 118139372
N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide
CID 122639041
N-[1-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]ethyl]-3-propan-2-yloxyazetidine-1-carboxamide
CID 166629483
2,4-dimethyl-N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide
CID 166632327
N-[6-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-propan-2-yloxyazetidine-1-carboxamide
CID 166633698
N-[[3-fluoro-2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide
CID 166635969
N-[[5-fluoro-2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide
CID 166625724
3-tert-butyl-N-[[4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide
CID 118139141
N-[[4-[2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide
CID 118139150
3-[(2-methylpropan-2-yl)oxy]-N-[[4-[2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]azetidine-1-carboxamide
CID 118139218
N-[[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide
CID 118139280

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[[4-[4-[[[3-[(2-methylpropan-2-yl)oxy]azetidine-1-carbonyl]amino]methyl]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]azetidine-1-carboxylate;N-[[4-[2-[[1-(1-methylazetidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide?
The IUPAC name of tert-butyl 3-[4-[[4-[4-[[[3-[(2-methylpropan-2-yl)oxy]azetidine-1-carbonyl]amino]methyl]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]azetidine-1-carboxylate;N-[[4-[2-[[1-(1-methylazetidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide (CID 167694842) is tert-butyl 3-[4-[[4-[4-[[[3-[(2-methylpropan-2-yl)oxy]azetidine-1-carbonyl]amino]methyl]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]azetidine-1-carboxylate;N-[[4-[2-[[1-(1-methylazetidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide.
What is the SMILES notation for tert-butyl 3-[4-[[4-[4-[[[3-[(2-methylpropan-2-yl)oxy]azetidine-1-carbonyl]amino]methyl]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]azetidine-1-carboxylate;N-[[4-[2-[[1-(1-methylazetidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide?
The canonical SMILES for tert-butyl 3-[4-[[4-[4-[[[3-[(2-methylpropan-2-yl)oxy]azetidine-1-carbonyl]amino]methyl]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]azetidine-1-carboxylate;N-[[4-[2-[[1-(1-methylazetidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide is CC(C)(C)OC(=O)N1CC(n2cc(Nc3nccc(-c4ccc(CNC(=O)N5CC(OC(C)(C)C)C5)c(C(F)(F)F)c4)n3)cn2)C1.CN1CC(n2cc(Nc3nccc(-c4ccc(CNC(=O)N5CC(OC(C)(C)C)C5)c(C(F)(F)F)c4)n3)cn2)C1.
What is the InChIKey of tert-butyl 3-[4-[[4-[4-[[[3-[(2-methylpropan-2-yl)oxy]azetidine-1-carbonyl]amino]methyl]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]azetidine-1-carboxylate;N-[[4-[2-[[1-(1-methylazetidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide?
The InChIKey is XMMLWWSBDWWGHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39F3N8O4.C27H33F3N8O2/c1-29(2,3)45-23-17-40(18-23)27(43)36-12-20-8-7-19(11-24(20)31(32,33)34)25-9-10-35-26(39-25)38-21-13-37-42(14-21)22-15-41(16-22)28(44)46-30(4,5)6;1-26(2,3)40-21-15-37(16-21)25(39)32-10-18-6-5-17(9-22(18)27(28,29)30)23-7-8-31-24(35-23)34-19-11-33-38(12-19)20-13-36(4)14-20/h7-11,13-14,22-23H,12,15-18H2,1-6H3,(H,36,43)(H,35,38,39);5-9,11-12,20-21H,10,13-16H2,1-4H3,(H,32,39)(H,31,34,35).
What are the key properties of tert-butyl 3-[4-[[4-[4-[[[3-[(2-methylpropan-2-yl)oxy]azetidine-1-carbonyl]amino]methyl]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]azetidine-1-carboxylate;N-[[4-[2-[[1-(1-methylazetidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide?
tert-butyl 3-[4-[[4-[4-[[[3-[(2-methylpropan-2-yl)oxy]azetidine-1-carbonyl]amino]methyl]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]azetidine-1-carboxylate;N-[[4-[2-[[1-(1-methylazetidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide has a molecular weight of 1203.31 g/mol, XLogP of 9.90, 14 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[[4-[4-[[[3-[(2-methylpropan-2-yl)oxy]azetidine-1-carbonyl]amino]methyl]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]azetidine-1-carboxylate;N-[[4-[2-[[1-(1-methylazetidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide is sourced from PubChem (CID 167694842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).