tert-butyl N-[4-[[4-chloro-6-[1-(4-ethylsulfonyl-2-fluorophenyl)pyrazol-4-yl]pyrimidin-5-yl]oxymethyl]cyclohexyl]carbamate

C27H33ClFN5O5S — CID 146561700

IUPACtert-butyl N-[4-[[4-chloro-6-[1-(4-ethylsulfonyl-2-fluorophenyl)pyrazol-4-yl]pyrimidin-5-yl]oxymethyl]cyclohexyl]carbamate
SMILESCCS(=O)(=O)c1ccc(-n2cc(-c3ncnc(Cl)c3OCC3CCC(NC(=O)OC(C)(C)C)CC3)cn2)c(F)c1
InChIInChI=1S/C27H33ClFN5O5S/c1-5-40(36,37)20-10-11-22(21(29)12-20)34-14-18(13-32-34)23-24(25(28)31-16-30-23)38-15-17-6-8-19(9-7-17)33-26(35)39-27(2,3)4/h10-14,16-17,19H,5-9,15H2,1-4H3,(H,33,35)
InChIKeyZRXMPEXGVLLVSC-UHFFFAOYSA-N
MW594.11 g/mol
LogP5.38
Rot. Bonds8

About tert-butyl N-[4-[[4-chloro-6-[1-(4-ethylsulfonyl-2-fluorophenyl)pyrazol-4-yl]pyrimidin-5-yl]oxymethyl]cyclohexyl]carbamate

tert-butyl N-[4-[[4-chloro-6-[1-(4-ethylsulfonyl-2-fluorophenyl)pyrazol-4-yl]pyrimidin-5-yl]oxymethyl]cyclohexyl]carbamate (PubChem CID 146561700) has the molecular formula C27H33ClFN5O5S and a molecular weight of 594.11 g/mol. Its IUPAC name is tert-butyl N-[4-[[4-chloro-6-[1-(4-ethylsulfonyl-2-fluorophenyl)pyrazol-4-yl]pyrimidin-5-yl]oxymethyl]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[4-chloro-6-[1-(4-ethylsulfonyl-2-fluorophenyl)pyrazol-4-yl]pyrimidin-5-yl]oxymethyl]cyclohexyl]carbamate
PubChem CID146561700
Molecular FormulaC27H33ClFN5O5S
Molecular Weight594.11 g/mol
Exact Mass593.19
IUPAC Nametert-butyl N-[4-[[4-chloro-6-[1-(4-ethylsulfonyl-2-fluorophenyl)pyrazol-4-yl]pyrimidin-5-yl]oxymethyl]cyclohexyl]carbamate
SMILESCCS(=O)(=O)c1ccc(-n2cc(-c3ncnc(Cl)c3OCC3CCC(NC(=O)OC(C)(C)C)CC3)cn2)c(F)c1
InChIInChI=1S/C27H33ClFN5O5S/c1-5-40(36,37)20-10-11-22(21(29)12-20)34-14-18(13-32-34)23-24(25(28)31-16-30-23)38-15-17-6-8-19(9-7-17)33-26(35)39-27(2,3)4/h10-14,16-17,19H,5-9,15H2,1-4H3,(H,33,35)
InChIKeyZRXMPEXGVLLVSC-UHFFFAOYSA-N
XLogP5.38
TPSA125.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.11
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[4-chloro-6-[1-(4-ethylsulfonyl-2-fluorophenyl)pyrazol-4-yl]pyrimidin-5-yl]oxymethyl]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[4-chloro-6-[1-(4-ethylsulfonyl-2-fluorophenyl)pyrazol-4-yl]pyrimidin-5-yl]oxymethyl]cyclohexyl]carbamate (CID 146561700) is tert-butyl N-[4-[[4-chloro-6-[1-(4-ethylsulfonyl-2-fluorophenyl)pyrazol-4-yl]pyrimidin-5-yl]oxymethyl]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[4-chloro-6-[1-(4-ethylsulfonyl-2-fluorophenyl)pyrazol-4-yl]pyrimidin-5-yl]oxymethyl]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[4-chloro-6-[1-(4-ethylsulfonyl-2-fluorophenyl)pyrazol-4-yl]pyrimidin-5-yl]oxymethyl]cyclohexyl]carbamate is CCS(=O)(=O)c1ccc(-n2cc(-c3ncnc(Cl)c3OCC3CCC(NC(=O)OC(C)(C)C)CC3)cn2)c(F)c1.
What is the InChIKey of tert-butyl N-[4-[[4-chloro-6-[1-(4-ethylsulfonyl-2-fluorophenyl)pyrazol-4-yl]pyrimidin-5-yl]oxymethyl]cyclohexyl]carbamate?
The InChIKey is ZRXMPEXGVLLVSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClFN5O5S/c1-5-40(36,37)20-10-11-22(21(29)12-20)34-14-18(13-32-34)23-24(25(28)31-16-30-23)38-15-17-6-8-19(9-7-17)33-26(35)39-27(2,3)4/h10-14,16-17,19H,5-9,15H2,1-4H3,(H,33,35).
What are the key properties of tert-butyl N-[4-[[4-chloro-6-[1-(4-ethylsulfonyl-2-fluorophenyl)pyrazol-4-yl]pyrimidin-5-yl]oxymethyl]cyclohexyl]carbamate?
tert-butyl N-[4-[[4-chloro-6-[1-(4-ethylsulfonyl-2-fluorophenyl)pyrazol-4-yl]pyrimidin-5-yl]oxymethyl]cyclohexyl]carbamate has a molecular weight of 594.11 g/mol, XLogP of 5.38, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[4-chloro-6-[1-(4-ethylsulfonyl-2-fluorophenyl)pyrazol-4-yl]pyrimidin-5-yl]oxymethyl]cyclohexyl]carbamate is sourced from PubChem (CID 146561700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).