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

C28H34Cl2F2N6O4 — CID 153300170

IUPACtert-butyl 3-(2,3-dichlorophenyl)-5-(difluoromethyl)-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[4,5-b]pyrazine-1-carboxylate
SMILESCC1(NC(=O)OC(C)(C)C)CCN(c2nc3c(nc2C(F)F)c(-c2cccc(Cl)c2Cl)nn3C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C28H34Cl2F2N6O4/c1-26(2,3)41-24(39)35-28(7)11-13-37(14-12-28)22-20(21(31)32)33-19-18(15-9-8-10-16(29)17(15)30)36-38(23(19)34-22)25(40)42-27(4,5)6/h8-10,21H,11-14H2,1-7H3,(H,35,39)
InChIKeyOMKAOPLOYLZYDG-UHFFFAOYSA-N
MW627.52 g/mol
LogP7.40
Rot. Bonds4

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

tert-butyl 3-(2,3-dichlorophenyl)-5-(difluoromethyl)-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[4,5-b]pyrazine-1-carboxylate (PubChem CID 153300170) has the molecular formula C28H34Cl2F2N6O4 and a molecular weight of 627.52 g/mol. Its IUPAC name is tert-butyl 3-(2,3-dichlorophenyl)-5-(difluoromethyl)-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[4,5-b]pyrazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2,3-dichlorophenyl)-5-(difluoromethyl)-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[4,5-b]pyrazine-1-carboxylate
PubChem CID153300170
Molecular FormulaC28H34Cl2F2N6O4
Molecular Weight627.52 g/mol
Exact Mass626.20
IUPAC Nametert-butyl 3-(2,3-dichlorophenyl)-5-(difluoromethyl)-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[4,5-b]pyrazine-1-carboxylate
SMILESCC1(NC(=O)OC(C)(C)C)CCN(c2nc3c(nc2C(F)F)c(-c2cccc(Cl)c2Cl)nn3C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C28H34Cl2F2N6O4/c1-26(2,3)41-24(39)35-28(7)11-13-37(14-12-28)22-20(21(31)32)33-19-18(15-9-8-10-16(29)17(15)30)36-38(23(19)34-22)25(40)42-27(4,5)6/h8-10,21H,11-14H2,1-7H3,(H,35,39)
InChIKeyOMKAOPLOYLZYDG-UHFFFAOYSA-N
XLogP7.40
TPSA111.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.52
LogP ≤ 57.40
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-(difluoromethyl)-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[4,5-b]pyrazine-1-carboxylate?
The IUPAC name of tert-butyl 3-(2,3-dichlorophenyl)-5-(difluoromethyl)-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[4,5-b]pyrazine-1-carboxylate (CID 153300170) is tert-butyl 3-(2,3-dichlorophenyl)-5-(difluoromethyl)-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[4,5-b]pyrazine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(2,3-dichlorophenyl)-5-(difluoromethyl)-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[4,5-b]pyrazine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(2,3-dichlorophenyl)-5-(difluoromethyl)-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[4,5-b]pyrazine-1-carboxylate is CC1(NC(=O)OC(C)(C)C)CCN(c2nc3c(nc2C(F)F)c(-c2cccc(Cl)c2Cl)nn3C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 3-(2,3-dichlorophenyl)-5-(difluoromethyl)-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[4,5-b]pyrazine-1-carboxylate?
The InChIKey is OMKAOPLOYLZYDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34Cl2F2N6O4/c1-26(2,3)41-24(39)35-28(7)11-13-37(14-12-28)22-20(21(31)32)33-19-18(15-9-8-10-16(29)17(15)30)36-38(23(19)34-22)25(40)42-27(4,5)6/h8-10,21H,11-14H2,1-7H3,(H,35,39).
What are the key properties of tert-butyl 3-(2,3-dichlorophenyl)-5-(difluoromethyl)-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[4,5-b]pyrazine-1-carboxylate?
tert-butyl 3-(2,3-dichlorophenyl)-5-(difluoromethyl)-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[4,5-b]pyrazine-1-carboxylate has a molecular weight of 627.52 g/mol, XLogP of 7.40, 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-(difluoromethyl)-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[4,5-b]pyrazine-1-carboxylate is sourced from PubChem (CID 153300170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).