tert-butyl 6-(4-amino-4-methylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-5-(fluoromethyl)pyrazolo[3,4-b]pyrazine-1-carboxylate

C23H27Cl2FN6O2 — CID 162470042

IUPACtert-butyl 6-(4-amino-4-methylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-5-(fluoromethyl)pyrazolo[3,4-b]pyrazine-1-carboxylate
SMILESCC1(N)CCN(c2nc3c(nc2CF)c(-c2cccc(Cl)c2Cl)nn3C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C23H27Cl2FN6O2/c1-22(2,3)34-21(33)32-20-18(17(30-32)13-6-5-7-14(24)16(13)25)28-15(12-26)19(29-20)31-10-8-23(4,27)9-11-31/h5-7H,8-12,27H2,1-4H3
InChIKeyMXJPIGZJEFUHQR-UHFFFAOYSA-N
MW509.41 g/mol
LogP5.37
Rot. Bonds3

About tert-butyl 6-(4-amino-4-methylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-5-(fluoromethyl)pyrazolo[3,4-b]pyrazine-1-carboxylate

tert-butyl 6-(4-amino-4-methylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-5-(fluoromethyl)pyrazolo[3,4-b]pyrazine-1-carboxylate (PubChem CID 162470042) has the molecular formula C23H27Cl2FN6O2 and a molecular weight of 509.41 g/mol. Its IUPAC name is tert-butyl 6-(4-amino-4-methylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-5-(fluoromethyl)pyrazolo[3,4-b]pyrazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(4-amino-4-methylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-5-(fluoromethyl)pyrazolo[3,4-b]pyrazine-1-carboxylate
PubChem CID162470042
Molecular FormulaC23H27Cl2FN6O2
Molecular Weight509.41 g/mol
Exact Mass508.16
IUPAC Nametert-butyl 6-(4-amino-4-methylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-5-(fluoromethyl)pyrazolo[3,4-b]pyrazine-1-carboxylate
SMILESCC1(N)CCN(c2nc3c(nc2CF)c(-c2cccc(Cl)c2Cl)nn3C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C23H27Cl2FN6O2/c1-22(2,3)34-21(33)32-20-18(17(30-32)13-6-5-7-14(24)16(13)25)28-15(12-26)19(29-20)31-10-8-23(4,27)9-11-31/h5-7H,8-12,27H2,1-4H3
InChIKeyMXJPIGZJEFUHQR-UHFFFAOYSA-N
XLogP5.37
TPSA99.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.41
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(4-amino-4-methylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-5-(fluoromethyl)pyrazolo[3,4-b]pyrazine-1-carboxylate?
The IUPAC name of tert-butyl 6-(4-amino-4-methylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-5-(fluoromethyl)pyrazolo[3,4-b]pyrazine-1-carboxylate (CID 162470042) is tert-butyl 6-(4-amino-4-methylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-5-(fluoromethyl)pyrazolo[3,4-b]pyrazine-1-carboxylate.
What is the SMILES notation for tert-butyl 6-(4-amino-4-methylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-5-(fluoromethyl)pyrazolo[3,4-b]pyrazine-1-carboxylate?
The canonical SMILES for tert-butyl 6-(4-amino-4-methylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-5-(fluoromethyl)pyrazolo[3,4-b]pyrazine-1-carboxylate is CC1(N)CCN(c2nc3c(nc2CF)c(-c2cccc(Cl)c2Cl)nn3C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 6-(4-amino-4-methylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-5-(fluoromethyl)pyrazolo[3,4-b]pyrazine-1-carboxylate?
The InChIKey is MXJPIGZJEFUHQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27Cl2FN6O2/c1-22(2,3)34-21(33)32-20-18(17(30-32)13-6-5-7-14(24)16(13)25)28-15(12-26)19(29-20)31-10-8-23(4,27)9-11-31/h5-7H,8-12,27H2,1-4H3.
What are the key properties of tert-butyl 6-(4-amino-4-methylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-5-(fluoromethyl)pyrazolo[3,4-b]pyrazine-1-carboxylate?
tert-butyl 6-(4-amino-4-methylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-5-(fluoromethyl)pyrazolo[3,4-b]pyrazine-1-carboxylate has a molecular weight of 509.41 g/mol, XLogP of 5.37, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(4-amino-4-methylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-5-(fluoromethyl)pyrazolo[3,4-b]pyrazine-1-carboxylate is sourced from PubChem (CID 162470042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).