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

C24H30BrFN6O3 — CID 135388667

IUPACtert-butyl N-[[1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-fluoropiperidin-4-yl]methyl]carbamate
SMILESCOc1ccc(Cn2nc(Br)c3ncc(N4CCC(F)(CNC(=O)OC(C)(C)C)CC4)nc32)cc1
InChIInChI=1S/C24H30BrFN6O3/c1-23(2,3)35-22(33)28-15-24(26)9-11-31(12-10-24)18-13-27-19-20(25)30-32(21(19)29-18)14-16-5-7-17(34-4)8-6-16/h5-8,13H,9-12,14-15H2,1-4H3,(H,28,33)
InChIKeyUDGHWPWSCIBMJH-UHFFFAOYSA-N
MW549.45 g/mol
LogP4.48
Rot. Bonds6

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

tert-butyl N-[[1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-fluoropiperidin-4-yl]methyl]carbamate (PubChem CID 135388667) has the molecular formula C24H30BrFN6O3 and a molecular weight of 549.45 g/mol. Its IUPAC name is tert-butyl N-[[1-[3-bromo-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-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-fluoropiperidin-4-yl]methyl]carbamate
PubChem CID135388667
Molecular FormulaC24H30BrFN6O3
Molecular Weight549.45 g/mol
Exact Mass548.15
IUPAC Nametert-butyl N-[[1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-fluoropiperidin-4-yl]methyl]carbamate
SMILESCOc1ccc(Cn2nc(Br)c3ncc(N4CCC(F)(CNC(=O)OC(C)(C)C)CC4)nc32)cc1
InChIInChI=1S/C24H30BrFN6O3/c1-23(2,3)35-22(33)28-15-24(26)9-11-31(12-10-24)18-13-27-19-20(25)30-32(21(19)29-18)14-16-5-7-17(34-4)8-6-16/h5-8,13H,9-12,14-15H2,1-4H3,(H,28,33)
InChIKeyUDGHWPWSCIBMJH-UHFFFAOYSA-N
XLogP4.48
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.45
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[3-bromo-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-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-fluoropiperidin-4-yl]methyl]carbamate (CID 135388667) is tert-butyl N-[[1-[3-bromo-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-bromo-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-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-fluoropiperidin-4-yl]methyl]carbamate is COc1ccc(Cn2nc(Br)c3ncc(N4CCC(F)(CNC(=O)OC(C)(C)C)CC4)nc32)cc1.
What is the InChIKey of tert-butyl N-[[1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-fluoropiperidin-4-yl]methyl]carbamate?
The InChIKey is UDGHWPWSCIBMJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30BrFN6O3/c1-23(2,3)35-22(33)28-15-24(26)9-11-31(12-10-24)18-13-27-19-20(25)30-32(21(19)29-18)14-16-5-7-17(34-4)8-6-16/h5-8,13H,9-12,14-15H2,1-4H3,(H,28,33).
What are the key properties of tert-butyl N-[[1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-fluoropiperidin-4-yl]methyl]carbamate?
tert-butyl N-[[1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-fluoropiperidin-4-yl]methyl]carbamate has a molecular weight of 549.45 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-fluoropiperidin-4-yl]methyl]carbamate is sourced from PubChem (CID 135388667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).