tert-butyl N-[[1-[3-(2-chlorophenyl)sulfanyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-fluoropiperidin-4-yl]methyl]carbamate

C30H34ClFN6O3S — CID 135388235

IUPACtert-butyl N-[[1-[3-(2-chlorophenyl)sulfanyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-fluoropiperidin-4-yl]methyl]carbamate
SMILESCOc1ccc(Cn2nc(Sc3ccccc3Cl)c3ncc(N4CCC(F)(CNC(=O)OC(C)(C)C)CC4)nc32)cc1
InChIInChI=1S/C30H34ClFN6O3S/c1-29(2,3)41-28(39)34-19-30(32)13-15-37(16-14-30)24-17-33-25-26(35-24)38(18-20-9-11-21(40-4)12-10-20)36-27(25)42-23-8-6-5-7-22(23)31/h5-12,17H,13-16,18-19H2,1-4H3,(H,34,39)
InChIKeyUZRODKFDYXYZIJ-UHFFFAOYSA-N
MW613.16 g/mol
LogP6.52
Rot. Bonds8

About tert-butyl N-[[1-[3-(2-chlorophenyl)sulfanyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-fluoropiperidin-4-yl]methyl]carbamate

tert-butyl N-[[1-[3-(2-chlorophenyl)sulfanyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-fluoropiperidin-4-yl]methyl]carbamate (PubChem CID 135388235) has the molecular formula C30H34ClFN6O3S and a molecular weight of 613.16 g/mol. Its IUPAC name is tert-butyl N-[[1-[3-(2-chlorophenyl)sulfanyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-fluoropiperidin-4-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-[3-(2-chlorophenyl)sulfanyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-fluoropiperidin-4-yl]methyl]carbamate
PubChem CID135388235
Molecular FormulaC30H34ClFN6O3S
Molecular Weight613.16 g/mol
Exact Mass612.21
IUPAC Nametert-butyl N-[[1-[3-(2-chlorophenyl)sulfanyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-fluoropiperidin-4-yl]methyl]carbamate
SMILESCOc1ccc(Cn2nc(Sc3ccccc3Cl)c3ncc(N4CCC(F)(CNC(=O)OC(C)(C)C)CC4)nc32)cc1
InChIInChI=1S/C30H34ClFN6O3S/c1-29(2,3)41-28(39)34-19-30(32)13-15-37(16-14-30)24-17-33-25-26(35-24)38(18-20-9-11-21(40-4)12-10-20)36-27(25)42-23-8-6-5-7-22(23)31/h5-12,17H,13-16,18-19H2,1-4H3,(H,34,39)
InChIKeyUZRODKFDYXYZIJ-UHFFFAOYSA-N
XLogP6.52
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.16
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[[1-[3-(2-chlorophenyl)sulfanyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-fluoropiperidin-4-yl]methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[3-(2-chlorophenyl)sulfanyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-fluoropiperidin-4-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-[3-(2-chlorophenyl)sulfanyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-fluoropiperidin-4-yl]methyl]carbamate (CID 135388235) is tert-butyl N-[[1-[3-(2-chlorophenyl)sulfanyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-fluoropiperidin-4-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-[3-(2-chlorophenyl)sulfanyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-fluoropiperidin-4-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-[3-(2-chlorophenyl)sulfanyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-fluoropiperidin-4-yl]methyl]carbamate is COc1ccc(Cn2nc(Sc3ccccc3Cl)c3ncc(N4CCC(F)(CNC(=O)OC(C)(C)C)CC4)nc32)cc1.
What is the InChIKey of tert-butyl N-[[1-[3-(2-chlorophenyl)sulfanyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-fluoropiperidin-4-yl]methyl]carbamate?
The InChIKey is UZRODKFDYXYZIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClFN6O3S/c1-29(2,3)41-28(39)34-19-30(32)13-15-37(16-14-30)24-17-33-25-26(35-24)38(18-20-9-11-21(40-4)12-10-20)36-27(25)42-23-8-6-5-7-22(23)31/h5-12,17H,13-16,18-19H2,1-4H3,(H,34,39).
What are the key properties of tert-butyl N-[[1-[3-(2-chlorophenyl)sulfanyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-fluoropiperidin-4-yl]methyl]carbamate?
tert-butyl N-[[1-[3-(2-chlorophenyl)sulfanyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-fluoropiperidin-4-yl]methyl]carbamate has a molecular weight of 613.16 g/mol, XLogP of 6.52, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-[3-(2-chlorophenyl)sulfanyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-fluoropiperidin-4-yl]methyl]carbamate is sourced from PubChem (CID 135388235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).