tert-butyl 3-(2,3-dichlorophenyl)-5-(fluoromethyl)-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[3,4-b]pyrazine-1-carboxylate

C28H35Cl2FN6O4 — CID 151772409

IUPACtert-butyl 3-(2,3-dichlorophenyl)-5-(fluoromethyl)-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[3,4-b]pyrazine-1-carboxylate
SMILESCC1(NC(=O)OC(C)(C)C)CCN(c2nc3c(nc2CF)c(-c2cccc(Cl)c2Cl)nn3C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C28H35Cl2FN6O4/c1-26(2,3)40-24(38)34-28(7)11-13-36(14-12-28)22-18(15-31)32-21-20(16-9-8-10-17(29)19(16)30)35-37(23(21)33-22)25(39)41-27(4,5)6/h8-10H,11-15H2,1-7H3,(H,34,38)
InChIKeyRSVZYZOVVFTHQZ-UHFFFAOYSA-N
MW609.53 g/mol
LogP6.94
Rot. Bonds4

About tert-butyl 3-(2,3-dichlorophenyl)-5-(fluoromethyl)-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[3,4-b]pyrazine-1-carboxylate

tert-butyl 3-(2,3-dichlorophenyl)-5-(fluoromethyl)-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[3,4-b]pyrazine-1-carboxylate (PubChem CID 151772409) has the molecular formula C28H35Cl2FN6O4 and a molecular weight of 609.53 g/mol. Its IUPAC name is tert-butyl 3-(2,3-dichlorophenyl)-5-(fluoromethyl)-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[3,4-b]pyrazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2,3-dichlorophenyl)-5-(fluoromethyl)-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[3,4-b]pyrazine-1-carboxylate
PubChem CID151772409
Molecular FormulaC28H35Cl2FN6O4
Molecular Weight609.53 g/mol
Exact Mass608.21
IUPAC Nametert-butyl 3-(2,3-dichlorophenyl)-5-(fluoromethyl)-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[3,4-b]pyrazine-1-carboxylate
SMILESCC1(NC(=O)OC(C)(C)C)CCN(c2nc3c(nc2CF)c(-c2cccc(Cl)c2Cl)nn3C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C28H35Cl2FN6O4/c1-26(2,3)40-24(38)34-28(7)11-13-36(14-12-28)22-18(15-31)32-21-20(16-9-8-10-17(29)19(16)30)35-37(23(21)33-22)25(39)41-27(4,5)6/h8-10H,11-15H2,1-7H3,(H,34,38)
InChIKeyRSVZYZOVVFTHQZ-UHFFFAOYSA-N
XLogP6.94
TPSA111.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.53
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2,3-dichlorophenyl)-5-(fluoromethyl)-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[3,4-b]pyrazine-1-carboxylate?
The IUPAC name of tert-butyl 3-(2,3-dichlorophenyl)-5-(fluoromethyl)-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[3,4-b]pyrazine-1-carboxylate (CID 151772409) is tert-butyl 3-(2,3-dichlorophenyl)-5-(fluoromethyl)-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[3,4-b]pyrazine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(2,3-dichlorophenyl)-5-(fluoromethyl)-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[3,4-b]pyrazine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(2,3-dichlorophenyl)-5-(fluoromethyl)-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[3,4-b]pyrazine-1-carboxylate is CC1(NC(=O)OC(C)(C)C)CCN(c2nc3c(nc2CF)c(-c2cccc(Cl)c2Cl)nn3C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 3-(2,3-dichlorophenyl)-5-(fluoromethyl)-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[3,4-b]pyrazine-1-carboxylate?
The InChIKey is RSVZYZOVVFTHQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35Cl2FN6O4/c1-26(2,3)40-24(38)34-28(7)11-13-36(14-12-28)22-18(15-31)32-21-20(16-9-8-10-17(29)19(16)30)35-37(23(21)33-22)25(39)41-27(4,5)6/h8-10H,11-15H2,1-7H3,(H,34,38).
What are the key properties of tert-butyl 3-(2,3-dichlorophenyl)-5-(fluoromethyl)-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[3,4-b]pyrazine-1-carboxylate?
tert-butyl 3-(2,3-dichlorophenyl)-5-(fluoromethyl)-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[3,4-b]pyrazine-1-carboxylate has a molecular weight of 609.53 g/mol, XLogP of 6.94, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2,3-dichlorophenyl)-5-(fluoromethyl)-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[3,4-b]pyrazine-1-carboxylate is sourced from PubChem (CID 151772409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).