tert-butyl 3-[[2-[5-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-2-methylphenyl]-5-fluoropyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[5-fluoro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-4-methylphenyl]propan-2-one;methanol;hydrochloride

C61H61Cl3F8N10O7 — CID 158961510

About tert-butyl 3-[[2-[5-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-2-methylphenyl]-5-fluoropyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[5-fluoro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-4-methylphenyl]propan-2-one;methanol;hydrochloride

tert-butyl 3-[[2-[5-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-2-methylphenyl]-5-fluoropyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[5-fluoro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-4-methylphenyl]propan-2-one;methanol;hydrochloride (PubChem CID 158961510) has the molecular formula C61H61Cl3F8N10O7 and a molecular weight of 1304.56 g/mol. Its IUPAC name is tert-butyl 3-[[2-[5-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-2-methylphenyl]-5-fluoropyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[5-fluoro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-4-methylphenyl]propan-2-one;methanol;hydrochloride.

Molecular Properties

• Compound Name: tert-butyl 3-[[2-[5-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-2-methylphenyl]-5-fluoropyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[5-fluoro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-4-methylphenyl]propan-2-one;methanol;hydrochloride
• PubChem CID: 158961510
• Molecular Formula: C61H61Cl3F8N10O7
• Molecular Weight: 1304.56 g/mol
• Exact Mass: 1302.37
• IUPAC Name: tert-butyl 3-[[2-[5-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-2-methylphenyl]-5-fluoropyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[5-fluoro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-4-methylphenyl]propan-2-one;methanol;hydrochloride
• SMILES: CO.Cc1cc(Nc2nc(-c3cc(CC(=O)Cc4ccc(Cl)c(C(F)(F)F)c4)ccc3C)ncc2F)n[nH]1.Cc1ccc(CC(=O)Cc2ccc(Cl)c(C(F)(F)F)c2)cc1-c1ncc(F)c(N(C(=O)OC(C)(C)C)c2cc(C)n(C(=O)OC(C)(C)C)n2)n1.Cl
• InChI: InChI=1S/C35H36ClF4N5O5.C25H20ClF4N5O.CH4O.ClH/c1-19-9-10-21(14-23(46)15-22-11-12-26(36)25(17-22)35(38,39)40)16-24(19)29-41-18-27(37)30(42-29)44(31(47)49-33(3,4)5)28-13-20(2)45(43-28)32(48)50-34(6,7)8;1-13-3-4-15(8-17(36)9-16-5-6-20(26)19(11-16)25(28,29)30)10-18(13)23-31-12-21(27)24(33-23)32-22-7-14(2)34-35-22;1-2;/h9-13,16-18H,14-15H2,1-8H3;3-7,10-12H,8-9H2,1-2H3,(H2,31,32,33,34,35);2H,1H3;1H
• InChIKey: GTRNKHKNMGCQDY-UHFFFAOYSA-N
• XLogP: 15.40
• TPSA: 220.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1304.56
LogP ≤ 5	15.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[2-[5-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-2-methylphenyl]-5-fluoropyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[5-fluoro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-4-methylphenyl]propan-2-one;methanol;hydrochloride?

The IUPAC name of tert-butyl 3-[[2-[5-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-2-methylphenyl]-5-fluoropyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[5-fluoro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-4-methylphenyl]propan-2-one;methanol;hydrochloride (CID 158961510) is tert-butyl 3-[[2-[5-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-2-methylphenyl]-5-fluoropyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[5-fluoro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-4-methylphenyl]propan-2-one;methanol;hydrochloride.

What is the SMILES notation for tert-butyl 3-[[2-[5-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-2-methylphenyl]-5-fluoropyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[5-fluoro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-4-methylphenyl]propan-2-one;methanol;hydrochloride?

The canonical SMILES for tert-butyl 3-[[2-[5-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-2-methylphenyl]-5-fluoropyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[5-fluoro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-4-methylphenyl]propan-2-one;methanol;hydrochloride is CO.Cc1cc(Nc2nc(-c3cc(CC(=O)Cc4ccc(Cl)c(C(F)(F)F)c4)ccc3C)ncc2F)n[nH]1.Cc1ccc(CC(=O)Cc2ccc(Cl)c(C(F)(F)F)c2)cc1-c1ncc(F)c(N(C(=O)OC(C)(C)C)c2cc(C)n(C(=O)OC(C)(C)C)n2)n1.Cl.

What is the InChIKey of tert-butyl 3-[[2-[5-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-2-methylphenyl]-5-fluoropyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[5-fluoro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-4-methylphenyl]propan-2-one;methanol;hydrochloride?

The InChIKey is GTRNKHKNMGCQDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36ClF4N5O5.C25H20ClF4N5O.CH4O.ClH/c1-19-9-10-21(14-23(46)15-22-11-12-26(36)25(17-22)35(38,39)40)16-24(19)29-41-18-27(37)30(42-29)44(31(47)49-33(3,4)5)28-13-20(2)45(43-28)32(48)50-34(6,7)8;1-13-3-4-15(8-17(36)9-16-5-6-20(26)19(11-16)25(28,29)30)10-18(13)23-31-12-21(27)24(33-23)32-22-7-14(2)34-35-22;1-2;/h9-13,16-18H,14-15H2,1-8H3;3-7,10-12H,8-9H2,1-2H3,(H2,31,32,33,34,35);2H,1H3;1H.

What are the key properties of tert-butyl 3-[[2-[5-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-2-methylphenyl]-5-fluoropyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[5-fluoro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-4-methylphenyl]propan-2-one;methanol;hydrochloride?

tert-butyl 3-[[2-[5-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-2-methylphenyl]-5-fluoropyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[5-fluoro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-4-methylphenyl]propan-2-one;methanol;hydrochloride has a molecular weight of 1304.56 g/mol, XLogP of 15.40, 14 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[2-[5-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-2-methylphenyl]-5-fluoropyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[5-fluoro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-4-methylphenyl]propan-2-one;methanol;hydrochloride is sourced from PubChem (CID 158961510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).