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

C30H37F3N8O7S — CID 153361408

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
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
InChIInChI=1S/C30H37F3N8O7S/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/h10-16H,17H2,1-9H3,(H,34,42)
InChIKeyPWZPHKOZDXKFDJ-UHFFFAOYSA-N
MW710.74 g/mol
LogP5.06
Rot. Bonds8

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

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 (PubChem CID 153361408) has the molecular formula C30H37F3N8O7S and a molecular weight of 710.74 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.

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
PubChem CID153361408
Molecular FormulaC30H37F3N8O7S
Molecular Weight710.74 g/mol
Exact Mass710.25
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
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
InChIInChI=1S/C30H37F3N8O7S/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/h10-16H,17H2,1-9H3,(H,34,42)
InChIKeyPWZPHKOZDXKFDJ-UHFFFAOYSA-N
XLogP5.06
TPSA177.12 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500710.74
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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?
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 (CID 153361408) 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.
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?
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 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.
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?
The InChIKey is PWZPHKOZDXKFDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F3N8O7S/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/h10-16H,17H2,1-9H3,(H,34,42).
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?
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 has a molecular weight of 710.74 g/mol, XLogP of 5.06, 8 rotatable bonds, 1 hydrogen bond donors, and 11 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 is sourced from PubChem (CID 153361408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).