tert-butyl 1-benzyl-6-carbamoyl-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxylate;tert-butyl 6-carbamoyl-2-[2-(2-cyano-6-fluorophenyl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]-6,7-dihydro-5H-pyrazolo[4,3-b]pyridine-4-carboxylate;tert-butyl 6-carbamoyl-1,5,6,7-tetrahydropyrazolo[4,5-b]pyridine-4-carboxylate;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;2-[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-6-carboxamide;methane

C104H113ClF3N25O17 — CID 157370552

About tert-butyl 1-benzyl-6-carbamoyl-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxylate;tert-butyl 6-carbamoyl-2-[2-(2-cyano-6-fluorophenyl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]-6,7-dihydro-5H-pyrazolo[4,3-b]pyridine-4-carboxylate;tert-butyl 6-carbamoyl-1,5,6,7-tetrahydropyrazolo[4,5-b]pyridine-4-carboxylate;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;2-[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-6-carboxamide;methane

tert-butyl 1-benzyl-6-carbamoyl-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxylate;tert-butyl 6-carbamoyl-2-[2-(2-cyano-6-fluorophenyl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]-6,7-dihydro-5H-pyrazolo[4,3-b]pyridine-4-carboxylate;tert-butyl 6-carbamoyl-1,5,6,7-tetrahydropyrazolo[4,5-b]pyridine-4-carboxylate;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;2-[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-6-carboxamide;methane (PubChem CID 157370552) has the molecular formula C104H113ClF3N25O17 and a molecular weight of 2077.65 g/mol. Its IUPAC name is tert-butyl 1-benzyl-6-carbamoyl-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxylate;tert-butyl 6-carbamoyl-2-[2-(2-cyano-6-fluorophenyl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]-6,7-dihydro-5H-pyrazolo[4,3-b]pyridine-4-carboxylate;tert-butyl 6-carbamoyl-1,5,6,7-tetrahydropyrazolo[4,5-b]pyridine-4-carboxylate;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;2-[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-6-carboxamide;methane.

Molecular Properties

• Compound Name: tert-butyl 1-benzyl-6-carbamoyl-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxylate;tert-butyl 6-carbamoyl-2-[2-(2-cyano-6-fluorophenyl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]-6,7-dihydro-5H-pyrazolo[4,3-b]pyridine-4-carboxylate;tert-butyl 6-carbamoyl-1,5,6,7-tetrahydropyrazolo[4,5-b]pyridine-4-carboxylate;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;2-[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-6-carboxamide;methane
• PubChem CID: 157370552
• Molecular Formula: C104H113ClF3N25O17
• Molecular Weight: 2077.65 g/mol
• Exact Mass: 2075.84
• IUPAC Name: tert-butyl 1-benzyl-6-carbamoyl-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxylate;tert-butyl 6-carbamoyl-2-[2-(2-cyano-6-fluorophenyl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]-6,7-dihydro-5H-pyrazolo[4,3-b]pyridine-4-carboxylate;tert-butyl 6-carbamoyl-1,5,6,7-tetrahydropyrazolo[4,5-b]pyridine-4-carboxylate;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;2-[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-6-carboxamide;methane
• SMILES: C.C.CC(C)(C)OC(=O)N1CC(C(N)=O)Cc2[nH]ncc21.CC(C)(C)OC(=O)N1CC(C(N)=O)Cc2c1cnn2Cc1ccccc1.CC(C)(C)OC(=O)N1Cc2nc(-c3c(F)cccc3C#N)cc(-n3cc4c(n3)CC(C(N)=O)CN4C(=O)OC(C)(C)C)c2C1=O.CC(C)(C)OC(=O)N1Cc2nc(-c3c(F)cccc3C#N)cc(Cl)c2C1=O.N#Cc1cccc(F)c1-c1cc(-n2cc3c(n2)CC(C(N)=O)CN3)c2c(n1)CNC2=O
• InChI: InChI=1S/C31H32FN7O6.C21H16FN7O2.C19H15ClFN3O3.C19H24N4O3.C12H18N4O3.2CH4/c1-30(2,3)44-28(42)37-13-17(26(34)40)10-19-23(37)15-39(36-19)22-11-20(24-16(12-33)8-7-9-18(24)32)35-21-14-38(27(41)25(21)22)29(43)45-31(4,5)6;22-12-3-1-2-10(6-23)18(12)14-5-17(19-15(27-14)8-26-21(19)31)29-9-16-13(28-29)4-11(7-25-16)20(24)30;1-19(2,3)27-18(26)24-9-14-16(17(24)25)11(20)7-13(23-14)15-10(8-22)5-4-6-12(15)21;1-19(2,3)26-18(25)22-12-14(17(20)24)9-15-16(22)10-21-23(15)11-13-7-5-4-6-8-13;1-12(2,3)19-11(18)16-6-7(10(13)17)4-8-9(16)5-14-15-8;;/h7-9,11,15,17H,10,13-14H2,1-6H3,(H2,34,40);1-3,5,9,11,25H,4,7-8H2,(H2,24,30)(H,26,31);4-7H,9H2,1-3H3;4-8,10,14H,9,11-12H2,1-3H3,(H2,20,24);5,7H,4,6H2,1-3H3,(H2,13,17)(H,14,15);2*1H4
• InChIKey: BJSCPZZEBLJBLT-UHFFFAOYSA-N
• XLogP: 14.21
• TPSA: 587.51 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 31
• Rotatable Bonds: 11
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2077.65
LogP ≤ 5	14.21
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-benzyl-6-carbamoyl-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxylate;tert-butyl 6-carbamoyl-2-[2-(2-cyano-6-fluorophenyl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]-6,7-dihydro-5H-pyrazolo[4,3-b]pyridine-4-carboxylate;tert-butyl 6-carbamoyl-1,5,6,7-tetrahydropyrazolo[4,5-b]pyridine-4-carboxylate;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;2-[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-6-carboxamide;methane?

The IUPAC name of tert-butyl 1-benzyl-6-carbamoyl-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxylate;tert-butyl 6-carbamoyl-2-[2-(2-cyano-6-fluorophenyl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]-6,7-dihydro-5H-pyrazolo[4,3-b]pyridine-4-carboxylate;tert-butyl 6-carbamoyl-1,5,6,7-tetrahydropyrazolo[4,5-b]pyridine-4-carboxylate;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;2-[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-6-carboxamide;methane (CID 157370552) is tert-butyl 1-benzyl-6-carbamoyl-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxylate;tert-butyl 6-carbamoyl-2-[2-(2-cyano-6-fluorophenyl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]-6,7-dihydro-5H-pyrazolo[4,3-b]pyridine-4-carboxylate;tert-butyl 6-carbamoyl-1,5,6,7-tetrahydropyrazolo[4,5-b]pyridine-4-carboxylate;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;2-[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-6-carboxamide;methane.

What is the SMILES notation for tert-butyl 1-benzyl-6-carbamoyl-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxylate;tert-butyl 6-carbamoyl-2-[2-(2-cyano-6-fluorophenyl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]-6,7-dihydro-5H-pyrazolo[4,3-b]pyridine-4-carboxylate;tert-butyl 6-carbamoyl-1,5,6,7-tetrahydropyrazolo[4,5-b]pyridine-4-carboxylate;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;2-[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-6-carboxamide;methane?

The canonical SMILES for tert-butyl 1-benzyl-6-carbamoyl-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxylate;tert-butyl 6-carbamoyl-2-[2-(2-cyano-6-fluorophenyl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]-6,7-dihydro-5H-pyrazolo[4,3-b]pyridine-4-carboxylate;tert-butyl 6-carbamoyl-1,5,6,7-tetrahydropyrazolo[4,5-b]pyridine-4-carboxylate;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;2-[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-6-carboxamide;methane is C.C.CC(C)(C)OC(=O)N1CC(C(N)=O)Cc2[nH]ncc21.CC(C)(C)OC(=O)N1CC(C(N)=O)Cc2c1cnn2Cc1ccccc1.CC(C)(C)OC(=O)N1Cc2nc(-c3c(F)cccc3C#N)cc(-n3cc4c(n3)CC(C(N)=O)CN4C(=O)OC(C)(C)C)c2C1=O.CC(C)(C)OC(=O)N1Cc2nc(-c3c(F)cccc3C#N)cc(Cl)c2C1=O.N#Cc1cccc(F)c1-c1cc(-n2cc3c(n2)CC(C(N)=O)CN3)c2c(n1)CNC2=O.

What is the InChIKey of tert-butyl 1-benzyl-6-carbamoyl-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxylate;tert-butyl 6-carbamoyl-2-[2-(2-cyano-6-fluorophenyl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]-6,7-dihydro-5H-pyrazolo[4,3-b]pyridine-4-carboxylate;tert-butyl 6-carbamoyl-1,5,6,7-tetrahydropyrazolo[4,5-b]pyridine-4-carboxylate;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;2-[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-6-carboxamide;methane?

The InChIKey is BJSCPZZEBLJBLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FN7O6.C21H16FN7O2.C19H15ClFN3O3.C19H24N4O3.C12H18N4O3.2CH4/c1-30(2,3)44-28(42)37-13-17(26(34)40)10-19-23(37)15-39(36-19)22-11-20(24-16(12-33)8-7-9-18(24)32)35-21-14-38(27(41)25(21)22)29(43)45-31(4,5)6;22-12-3-1-2-10(6-23)18(12)14-5-17(19-15(27-14)8-26-21(19)31)29-9-16-13(28-29)4-11(7-25-16)20(24)30;1-19(2,3)27-18(26)24-9-14-16(17(24)25)11(20)7-13(23-14)15-10(8-22)5-4-6-12(15)21;1-19(2,3)26-18(25)22-12-14(17(20)24)9-15-16(22)10-21-23(15)11-13-7-5-4-6-8-13;1-12(2,3)19-11(18)16-6-7(10(13)17)4-8-9(16)5-14-15-8;;/h7-9,11,15,17H,10,13-14H2,1-6H3,(H2,34,40);1-3,5,9,11,25H,4,7-8H2,(H2,24,30)(H,26,31);4-7H,9H2,1-3H3;4-8,10,14H,9,11-12H2,1-3H3,(H2,20,24);5,7H,4,6H2,1-3H3,(H2,13,17)(H,14,15);2*1H4.

What are the key properties of tert-butyl 1-benzyl-6-carbamoyl-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxylate;tert-butyl 6-carbamoyl-2-[2-(2-cyano-6-fluorophenyl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]-6,7-dihydro-5H-pyrazolo[4,3-b]pyridine-4-carboxylate;tert-butyl 6-carbamoyl-1,5,6,7-tetrahydropyrazolo[4,5-b]pyridine-4-carboxylate;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;2-[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-6-carboxamide;methane?

tert-butyl 1-benzyl-6-carbamoyl-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxylate;tert-butyl 6-carbamoyl-2-[2-(2-cyano-6-fluorophenyl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]-6,7-dihydro-5H-pyrazolo[4,3-b]pyridine-4-carboxylate;tert-butyl 6-carbamoyl-1,5,6,7-tetrahydropyrazolo[4,5-b]pyridine-4-carboxylate;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;2-[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-6-carboxamide;methane has a molecular weight of 2077.65 g/mol, XLogP of 14.21, 11 rotatable bonds, 7 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 1-benzyl-6-carbamoyl-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxylate;tert-butyl 6-carbamoyl-2-[2-(2-cyano-6-fluorophenyl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]-6,7-dihydro-5H-pyrazolo[4,3-b]pyridine-4-carboxylate;tert-butyl 6-carbamoyl-1,5,6,7-tetrahydropyrazolo[4,5-b]pyridine-4-carboxylate;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;2-[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-6-carboxamide;methane is sourced from PubChem (CID 157370552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).