tert-butyl 3-[[2-(5-amino-2-methylphenyl)-5-fluoropyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate;tert-butyl 3-[[2-[5-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylpropyl]-2-methylphenyl]-5-fluoropyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate;1-chloro-4-isocyanato-2-methylbenzene

C69H77Cl2F5N12O9 — CID 160698161

About tert-butyl 3-[[2-(5-amino-2-methylphenyl)-5-fluoropyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate;tert-butyl 3-[[2-[5-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylpropyl]-2-methylphenyl]-5-fluoropyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate;1-chloro-4-isocyanato-2-methylbenzene

tert-butyl 3-[[2-(5-amino-2-methylphenyl)-5-fluoropyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate;tert-butyl 3-[[2-[5-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylpropyl]-2-methylphenyl]-5-fluoropyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate;1-chloro-4-isocyanato-2-methylbenzene (PubChem CID 160698161) has the molecular formula C69H77Cl2F5N12O9 and a molecular weight of 1384.35 g/mol. Its IUPAC name is tert-butyl 3-[[2-(5-amino-2-methylphenyl)-5-fluoropyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate;tert-butyl 3-[[2-[5-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylpropyl]-2-methylphenyl]-5-fluoropyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate;1-chloro-4-isocyanato-2-methylbenzene.

Molecular Properties

• Compound Name: tert-butyl 3-[[2-(5-amino-2-methylphenyl)-5-fluoropyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate;tert-butyl 3-[[2-[5-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylpropyl]-2-methylphenyl]-5-fluoropyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate;1-chloro-4-isocyanato-2-methylbenzene
• PubChem CID: 160698161
• Molecular Formula: C69H77Cl2F5N12O9
• Molecular Weight: 1384.35 g/mol
• Exact Mass: 1382.52
• IUPAC Name: tert-butyl 3-[[2-(5-amino-2-methylphenyl)-5-fluoropyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate;tert-butyl 3-[[2-[5-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylpropyl]-2-methylphenyl]-5-fluoropyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate;1-chloro-4-isocyanato-2-methylbenzene
• SMILES: Cc1cc(N=C=O)ccc1Cl.Cc1ccc(CC(C)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.Cc1ccc(N)cc1-c1ncc(F)c(N(C(=O)OC(C)(C)C)c2cc(C)n(C(=O)OC(C)(C)C)n2)n1
• InChI: InChI=1S/C36H40ClF4N5O4.C25H31FN6O4.C8H6ClNO/c1-20(15-24-12-13-27(37)26(18-24)36(39,40)41)14-23-11-10-21(2)25(17-23)30-42-19-28(38)31(43-30)45(32(47)49-34(4,5)6)29-16-22(3)46(44-29)33(48)50-35(7,8)9;1-14-9-10-16(27)12-17(14)20-28-13-18(26)21(29-20)31(22(33)35-24(3,4)5)19-11-15(2)32(30-19)23(34)36-25(6,7)8;1-6-4-7(10-5-11)2-3-8(6)9/h10-13,16-20H,14-15H2,1-9H3;9-13H,27H2,1-8H3;2-4H,1H3
• InChIKey: RQGMVJWUSOMLKV-UHFFFAOYSA-N
• XLogP: 18.20
• TPSA: 254.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 11
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1384.35
LogP ≤ 5	18.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[2-(5-amino-2-methylphenyl)-5-fluoropyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate;tert-butyl 3-[[2-[5-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylpropyl]-2-methylphenyl]-5-fluoropyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate;1-chloro-4-isocyanato-2-methylbenzene?

The IUPAC name of tert-butyl 3-[[2-(5-amino-2-methylphenyl)-5-fluoropyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate;tert-butyl 3-[[2-[5-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylpropyl]-2-methylphenyl]-5-fluoropyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate;1-chloro-4-isocyanato-2-methylbenzene (CID 160698161) is tert-butyl 3-[[2-(5-amino-2-methylphenyl)-5-fluoropyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate;tert-butyl 3-[[2-[5-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylpropyl]-2-methylphenyl]-5-fluoropyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate;1-chloro-4-isocyanato-2-methylbenzene.

What is the SMILES notation for tert-butyl 3-[[2-(5-amino-2-methylphenyl)-5-fluoropyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate;tert-butyl 3-[[2-[5-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylpropyl]-2-methylphenyl]-5-fluoropyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate;1-chloro-4-isocyanato-2-methylbenzene?

The canonical SMILES for tert-butyl 3-[[2-(5-amino-2-methylphenyl)-5-fluoropyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate;tert-butyl 3-[[2-[5-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylpropyl]-2-methylphenyl]-5-fluoropyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate;1-chloro-4-isocyanato-2-methylbenzene is Cc1cc(N=C=O)ccc1Cl.Cc1ccc(CC(C)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.Cc1ccc(N)cc1-c1ncc(F)c(N(C(=O)OC(C)(C)C)c2cc(C)n(C(=O)OC(C)(C)C)n2)n1.

What is the InChIKey of tert-butyl 3-[[2-(5-amino-2-methylphenyl)-5-fluoropyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate;tert-butyl 3-[[2-[5-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylpropyl]-2-methylphenyl]-5-fluoropyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate;1-chloro-4-isocyanato-2-methylbenzene?

The InChIKey is RQGMVJWUSOMLKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40ClF4N5O4.C25H31FN6O4.C8H6ClNO/c1-20(15-24-12-13-27(37)26(18-24)36(39,40)41)14-23-11-10-21(2)25(17-23)30-42-19-28(38)31(43-30)45(32(47)49-34(4,5)6)29-16-22(3)46(44-29)33(48)50-35(7,8)9;1-14-9-10-16(27)12-17(14)20-28-13-18(26)21(29-20)31(22(33)35-24(3,4)5)19-11-15(2)32(30-19)23(34)36-25(6,7)8;1-6-4-7(10-5-11)2-3-8(6)9/h10-13,16-20H,14-15H2,1-9H3;9-13H,27H2,1-8H3;2-4H,1H3.

What are the key properties of tert-butyl 3-[[2-(5-amino-2-methylphenyl)-5-fluoropyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate;tert-butyl 3-[[2-[5-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylpropyl]-2-methylphenyl]-5-fluoropyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate;1-chloro-4-isocyanato-2-methylbenzene?

tert-butyl 3-[[2-(5-amino-2-methylphenyl)-5-fluoropyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate;tert-butyl 3-[[2-[5-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylpropyl]-2-methylphenyl]-5-fluoropyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate;1-chloro-4-isocyanato-2-methylbenzene has a molecular weight of 1384.35 g/mol, XLogP of 18.20, 11 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[2-(5-amino-2-methylphenyl)-5-fluoropyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate;tert-butyl 3-[[2-[5-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylpropyl]-2-methylphenyl]-5-fluoropyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate;1-chloro-4-isocyanato-2-methylbenzene is sourced from PubChem (CID 160698161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).