2-[4-[3-[(3R)-3-amino-3-(trifluoromethyl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl N-[(3R)-1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)piperidin-3-yl]carbamate;methane

C91H98ClF12N21O11 — CID 159825368

About 2-[4-[3-[(3R)-3-amino-3-(trifluoromethyl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl N-[(3R)-1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)piperidin-3-yl]carbamate;methane

2-[4-[3-[(3R)-3-amino-3-(trifluoromethyl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl N-[(3R)-1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)piperidin-3-yl]carbamate;methane (PubChem CID 159825368) has the molecular formula C91H98ClF12N21O11 and a molecular weight of 1925.35 g/mol. Its IUPAC name is 2-[4-[3-[(3R)-3-amino-3-(trifluoromethyl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl N-[(3R)-1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)piperidin-3-yl]carbamate;methane.

Molecular Properties

• Compound Name: 2-[4-[3-[(3R)-3-amino-3-(trifluoromethyl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl N-[(3R)-1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)piperidin-3-yl]carbamate;methane
• PubChem CID: 159825368
• Molecular Formula: C91H98ClF12N21O11
• Molecular Weight: 1925.35 g/mol
• Exact Mass: 1923.73
• IUPAC Name: 2-[4-[3-[(3R)-3-amino-3-(trifluoromethyl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl N-[(3R)-1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)piperidin-3-yl]carbamate;methane
• SMILES: C.C.CC(C)(C)OC(=O)N1Cc2nc(-c3c(F)cccc3C#N)cc(Cl)c2C1=O.CC(C)(C)OC(=O)N[C@]1(C(F)(F)F)CCCN(c2ccn(-c3cc(-c4c(F)cccc4C#N)nc4c3C(=O)N(C(=O)OC(C)(C)C)C4)n2)C1.CC(C)(C)OC(=O)N[C@]1(C(F)(F)F)CCCN(c2ccn[nH]2)C1.N#Cc1cccc(F)c1-c1cc(-n2ccc(N3CCC[C@](N)(C(F)(F)F)C3)n2)c2c(n1)CNC2=O
• InChI: InChI=1S/C33H35F4N7O5.C23H19F4N7O.C19H15ClFN3O3.C14H21F3N4O2.2CH4/c1-30(2,3)48-28(46)40-32(33(35,36)37)12-8-13-42(18-32)24-11-14-44(41-24)23-15-21(25-19(16-38)9-7-10-20(25)34)39-22-17-43(27(45)26(22)23)29(47)49-31(4,5)6;24-14-4-1-3-13(10-28)19(14)15-9-17(20-16(31-15)11-30-21(20)35)34-8-5-18(32-34)33-7-2-6-22(29,12-33)23(25,26)27;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;1-12(2,3)23-11(22)19-13(14(15,16)17)6-4-8-21(9-13)10-5-7-18-20-10;;/h7,9-11,14-15H,8,12-13,17-18H2,1-6H3,(H,40,46);1,3-5,8-9H,2,6-7,11-12,29H2,(H,30,35);4-7H,9H2,1-3H3;5,7H,4,6,8-9H2,1-3H3,(H,18,20)(H,19,22);2*1H4/t32-;22-;;13-;;/m11.1../s1
• InChIKey: NMTOSXSNGAGPSV-NYYLDVNZSA-N
• XLogP: 17.72
• TPSA: 409.08 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 26
• Rotatable Bonds: 10
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1925.35
LogP ≤ 5	17.72
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[(3R)-3-amino-3-(trifluoromethyl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl N-[(3R)-1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)piperidin-3-yl]carbamate;methane?

The IUPAC name of 2-[4-[3-[(3R)-3-amino-3-(trifluoromethyl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl N-[(3R)-1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)piperidin-3-yl]carbamate;methane (CID 159825368) is 2-[4-[3-[(3R)-3-amino-3-(trifluoromethyl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl N-[(3R)-1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)piperidin-3-yl]carbamate;methane.

What is the SMILES notation for 2-[4-[3-[(3R)-3-amino-3-(trifluoromethyl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl N-[(3R)-1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)piperidin-3-yl]carbamate;methane?

The canonical SMILES for 2-[4-[3-[(3R)-3-amino-3-(trifluoromethyl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl N-[(3R)-1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)piperidin-3-yl]carbamate;methane is C.C.CC(C)(C)OC(=O)N1Cc2nc(-c3c(F)cccc3C#N)cc(Cl)c2C1=O.CC(C)(C)OC(=O)N[C@]1(C(F)(F)F)CCCN(c2ccn(-c3cc(-c4c(F)cccc4C#N)nc4c3C(=O)N(C(=O)OC(C)(C)C)C4)n2)C1.CC(C)(C)OC(=O)N[C@]1(C(F)(F)F)CCCN(c2ccn[nH]2)C1.N#Cc1cccc(F)c1-c1cc(-n2ccc(N3CCC[C@](N)(C(F)(F)F)C3)n2)c2c(n1)CNC2=O.

What is the InChIKey of 2-[4-[3-[(3R)-3-amino-3-(trifluoromethyl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl N-[(3R)-1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)piperidin-3-yl]carbamate;methane?

The InChIKey is NMTOSXSNGAGPSV-NYYLDVNZSA-N. The full InChI is InChI=1S/C33H35F4N7O5.C23H19F4N7O.C19H15ClFN3O3.C14H21F3N4O2.2CH4/c1-30(2,3)48-28(46)40-32(33(35,36)37)12-8-13-42(18-32)24-11-14-44(41-24)23-15-21(25-19(16-38)9-7-10-20(25)34)39-22-17-43(27(45)26(22)23)29(47)49-31(4,5)6;24-14-4-1-3-13(10-28)19(14)15-9-17(20-16(31-15)11-30-21(20)35)34-8-5-18(32-34)33-7-2-6-22(29,12-33)23(25,26)27;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;1-12(2,3)23-11(22)19-13(14(15,16)17)6-4-8-21(9-13)10-5-7-18-20-10;;/h7,9-11,14-15H,8,12-13,17-18H2,1-6H3,(H,40,46);1,3-5,8-9H,2,6-7,11-12,29H2,(H,30,35);4-7H,9H2,1-3H3;5,7H,4,6,8-9H2,1-3H3,(H,18,20)(H,19,22);2*1H4/t32-;22-;;13-;;/m11.1../s1.

What are the key properties of 2-[4-[3-[(3R)-3-amino-3-(trifluoromethyl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl N-[(3R)-1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)piperidin-3-yl]carbamate;methane?

2-[4-[3-[(3R)-3-amino-3-(trifluoromethyl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl N-[(3R)-1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)piperidin-3-yl]carbamate;methane has a molecular weight of 1925.35 g/mol, XLogP of 17.72, 10 rotatable bonds, 5 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[(3R)-3-amino-3-(trifluoromethyl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl N-[(3R)-1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)piperidin-3-yl]carbamate;methane is sourced from PubChem (CID 159825368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).