tert-butyl N-[2-[4-(methylcarbamoyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-N-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methyl]carbamate;N-methyl-4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;2,2,2-trifluoroacetic acid

C52H59F9N16O12S2 — CID 161445943

IUPACtert-butyl N-[2-[4-(methylcarbamoyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-N-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methyl]carbamate;N-methyl-4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;2,2,2-trifluoroacetic acid
SMILESCNC(=O)c1ccc(N(C(=O)OC(C)(C)C)c2ncc(C(F)(F)F)c(N(Cc3nccnc3N(C)S(C)(=O)=O)C(=O)OC(C)(C)C)n2)cc1.CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H37F3N8O7S.C20H21F3N8O3S.C2HF3O2/c1-28(2,3)47-26(43)40(17-21-23(36-15-14-35-21)39(8)49(9,45)46)22-20(30(31,32)33)16-37-25(38-22)41(27(44)48-29(4,5)6)19-12-10-18(11-13-19)24(42)34-7;1-24-18(32)12-4-6-13(7-5-12)29-19-28-10-14(20(21,22)23)16(30-19)27-11-15-17(26-9-8-25-15)31(2)35(3,33)34;3-2(4,5)1(6)7/h10-16H,17H2,1-9H3,(H,34,42);4-10H,11H2,1-3H3,(H,24,32)(H2,27,28,29,30);(H,6,7)
InChIKeyDXGRICFDZLZQJS-UHFFFAOYSA-N
MW1335.26 g/mol
LogP8.09
Rot. Bonds16

About tert-butyl N-[2-[4-(methylcarbamoyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-N-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methyl]carbamate;N-methyl-4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;2,2,2-trifluoroacetic acid

tert-butyl N-[2-[4-(methylcarbamoyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-N-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methyl]carbamate;N-methyl-4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 161445943) has the molecular formula C52H59F9N16O12S2 and a molecular weight of 1335.26 g/mol. Its IUPAC name is tert-butyl N-[2-[4-(methylcarbamoyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-N-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methyl]carbamate;N-methyl-4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nametert-butyl N-[2-[4-(methylcarbamoyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-N-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methyl]carbamate;N-methyl-4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;2,2,2-trifluoroacetic acid
PubChem CID161445943
Molecular FormulaC52H59F9N16O12S2
Molecular Weight1335.26 g/mol
Exact Mass1334.38
IUPAC Nametert-butyl N-[2-[4-(methylcarbamoyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-N-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methyl]carbamate;N-methyl-4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;2,2,2-trifluoroacetic acid
SMILESCNC(=O)c1ccc(N(C(=O)OC(C)(C)C)c2ncc(C(F)(F)F)c(N(Cc3nccnc3N(C)S(C)(=O)=O)C(=O)OC(C)(C)C)n2)cc1.CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H37F3N8O7S.C20H21F3N8O3S.C2HF3O2/c1-28(2,3)47-26(43)40(17-21-23(36-15-14-35-21)39(8)49(9,45)46)22-20(30(31,32)33)16-37-25(38-22)41(27(44)48-29(4,5)6)19-12-10-18(11-13-19)24(42)34-7;1-24-18(32)12-4-6-13(7-5-12)29-19-28-10-14(20(21,22)23)16(30-19)27-11-15-17(26-9-8-25-15)31(2)35(3,33)34;3-2(4,5)1(6)7/h10-16H,17H2,1-9H3,(H,34,42);4-10H,11H2,1-3H3,(H,24,32)(H2,27,28,29,30);(H,6,7)
InChIKeyDXGRICFDZLZQJS-UHFFFAOYSA-N
XLogP8.09
TPSA356.52 Ų
H-Bond Donors5
H-Bond Acceptors21
Rotatable Bonds16
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001335.26
LogP ≤ 58.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1021

Analyze tert-butyl N-[2-[4-(methylcarbamoyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-N-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methyl]carbamate;N-methyl-4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-(methylcarbamoyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-N-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methyl]carbamate;N-methyl-4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of tert-butyl N-[2-[4-(methylcarbamoyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-N-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methyl]carbamate;N-methyl-4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;2,2,2-trifluoroacetic acid (CID 161445943) is tert-butyl N-[2-[4-(methylcarbamoyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-N-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methyl]carbamate;N-methyl-4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for tert-butyl N-[2-[4-(methylcarbamoyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-N-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methyl]carbamate;N-methyl-4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for tert-butyl N-[2-[4-(methylcarbamoyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-N-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methyl]carbamate;N-methyl-4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;2,2,2-trifluoroacetic acid is CNC(=O)c1ccc(N(C(=O)OC(C)(C)C)c2ncc(C(F)(F)F)c(N(Cc3nccnc3N(C)S(C)(=O)=O)C(=O)OC(C)(C)C)n2)cc1.CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of tert-butyl N-[2-[4-(methylcarbamoyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-N-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methyl]carbamate;N-methyl-4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is DXGRICFDZLZQJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F3N8O7S.C20H21F3N8O3S.C2HF3O2/c1-28(2,3)47-26(43)40(17-21-23(36-15-14-35-21)39(8)49(9,45)46)22-20(30(31,32)33)16-37-25(38-22)41(27(44)48-29(4,5)6)19-12-10-18(11-13-19)24(42)34-7;1-24-18(32)12-4-6-13(7-5-12)29-19-28-10-14(20(21,22)23)16(30-19)27-11-15-17(26-9-8-25-15)31(2)35(3,33)34;3-2(4,5)1(6)7/h10-16H,17H2,1-9H3,(H,34,42);4-10H,11H2,1-3H3,(H,24,32)(H2,27,28,29,30);(H,6,7).
What are the key properties of tert-butyl N-[2-[4-(methylcarbamoyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-N-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methyl]carbamate;N-methyl-4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;2,2,2-trifluoroacetic acid?
tert-butyl N-[2-[4-(methylcarbamoyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-N-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methyl]carbamate;N-methyl-4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 1335.26 g/mol, XLogP of 8.09, 16 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-(methylcarbamoyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-N-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methyl]carbamate;N-methyl-4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 161445943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).