tert-butyl N-[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanyl-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]carbamate

C24H25Cl2F6N5O4S — CID 123743359

IUPACtert-butyl N-[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanyl-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]carbamate
SMILESCSc1nc(C(F)(F)F)nc2nn(-c3c(Cl)cc(C(F)(F)F)cc3Cl)c(N(C(=O)OC(C)(C)C)C(O)OC(C)(C)C)c12
InChIInChI=1S/C24H25Cl2F6N5O4S/c1-21(2,3)40-19(38)36(20(39)41-22(4,5)6)17-13-15(33-18(24(30,31)32)34-16(13)42-7)35-37(17)14-11(25)8-10(9-12(14)26)23(27,28)29/h8-9,19,38H,1-7H3
InChIKeyBITTXNDUGXVELN-UHFFFAOYSA-N
MW664.46 g/mol
LogP7.71
Rot. Bonds5

About tert-butyl N-[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanyl-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]carbamate

tert-butyl N-[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanyl-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]carbamate (PubChem CID 123743359) has the molecular formula C24H25Cl2F6N5O4S and a molecular weight of 664.46 g/mol. Its IUPAC name is tert-butyl N-[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanyl-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanyl-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]carbamate
PubChem CID123743359
Molecular FormulaC24H25Cl2F6N5O4S
Molecular Weight664.46 g/mol
Exact Mass663.09
IUPAC Nametert-butyl N-[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanyl-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]carbamate
SMILESCSc1nc(C(F)(F)F)nc2nn(-c3c(Cl)cc(C(F)(F)F)cc3Cl)c(N(C(=O)OC(C)(C)C)C(O)OC(C)(C)C)c12
InChIInChI=1S/C24H25Cl2F6N5O4S/c1-21(2,3)40-19(38)36(20(39)41-22(4,5)6)17-13-15(33-18(24(30,31)32)34-16(13)42-7)35-37(17)14-11(25)8-10(9-12(14)26)23(27,28)29/h8-9,19,38H,1-7H3
InChIKeyBITTXNDUGXVELN-UHFFFAOYSA-N
XLogP7.71
TPSA102.60 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.46
LogP ≤ 57.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanyl-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanyl-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]carbamate (CID 123743359) is tert-butyl N-[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanyl-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanyl-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanyl-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]carbamate is CSc1nc(C(F)(F)F)nc2nn(-c3c(Cl)cc(C(F)(F)F)cc3Cl)c(N(C(=O)OC(C)(C)C)C(O)OC(C)(C)C)c12.
What is the InChIKey of tert-butyl N-[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanyl-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]carbamate?
The InChIKey is BITTXNDUGXVELN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl2F6N5O4S/c1-21(2,3)40-19(38)36(20(39)41-22(4,5)6)17-13-15(33-18(24(30,31)32)34-16(13)42-7)35-37(17)14-11(25)8-10(9-12(14)26)23(27,28)29/h8-9,19,38H,1-7H3.
What are the key properties of tert-butyl N-[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanyl-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]carbamate?
tert-butyl N-[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanyl-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]carbamate has a molecular weight of 664.46 g/mol, XLogP of 7.71, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanyl-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]carbamate is sourced from PubChem (CID 123743359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).