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;1-[3-(2,3-dichlorophenyl)-5-(difluoromethyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine

C46H52Cl4F4N12O4 — CID 175088344

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;1-[3-(2,3-dichlorophenyl)-5-(difluoromethyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine

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;1-[3-(2,3-dichlorophenyl)-5-(difluoromethyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine (PubChem CID 175088344) has the molecular formula C46H52Cl4F4N12O4 and a molecular weight of 1054.81 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;1-[3-(2,3-dichlorophenyl)-5-(difluoromethyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine.

Molecular Properties

• Compound Name: 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;1-[3-(2,3-dichlorophenyl)-5-(difluoromethyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine
• PubChem CID: 175088344
• Molecular Formula: C46H52Cl4F4N12O4
• Molecular Weight: 1054.81 g/mol
• Exact Mass: 1052.29
• IUPAC Name: 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;1-[3-(2,3-dichlorophenyl)-5-(difluoromethyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine
• SMILES: CC1(N)CCN(c2nc3n[nH]c(-c4cccc(Cl)c4Cl)c3nc2C(F)F)CC1.CC1(NC(=O)OC(C)(C)C)CCN(c2nc3c(nc2C(F)F)c(-c2cccc(Cl)c2Cl)nn3C(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C28H34Cl2F2N6O4.C18H18Cl2F2N6/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;1-18(23)5-7-28(8-6-18)17-14(15(21)22)24-13-12(26-27-16(13)25-17)9-3-2-4-10(19)11(9)20/h8-10,21H,11-14H2,1-7H3,(H,35,39);2-4,15H,5-8,23H2,1H3,(H,25,26,27)
• InChIKey: QNXGUGISKIRLJP-UHFFFAOYSA-N
• XLogP: 11.99
• TPSA: 195.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1054.81
LogP ≤ 5	11.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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;1-[3-(2,3-dichlorophenyl)-5-(difluoromethyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine?

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;1-[3-(2,3-dichlorophenyl)-5-(difluoromethyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine (CID 175088344) 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;1-[3-(2,3-dichlorophenyl)-5-(difluoromethyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine.

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;1-[3-(2,3-dichlorophenyl)-5-(difluoromethyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine?

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;1-[3-(2,3-dichlorophenyl)-5-(difluoromethyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine is CC1(N)CCN(c2nc3n[nH]c(-c4cccc(Cl)c4Cl)c3nc2C(F)F)CC1.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;1-[3-(2,3-dichlorophenyl)-5-(difluoromethyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine?

The InChIKey is QNXGUGISKIRLJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34Cl2F2N6O4.C18H18Cl2F2N6/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;1-18(23)5-7-28(8-6-18)17-14(15(21)22)24-13-12(26-27-16(13)25-17)9-3-2-4-10(19)11(9)20/h8-10,21H,11-14H2,1-7H3,(H,35,39);2-4,15H,5-8,23H2,1H3,(H,25,26,27).

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;1-[3-(2,3-dichlorophenyl)-5-(difluoromethyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine?

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;1-[3-(2,3-dichlorophenyl)-5-(difluoromethyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine has a molecular weight of 1054.81 g/mol, XLogP of 11.99, 7 rotatable bonds, 3 hydrogen bond donors, and 14 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;1-[3-(2,3-dichlorophenyl)-5-(difluoromethyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine is sourced from PubChem (CID 175088344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).