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-[(3S)-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-[1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)piperidin-3-yl]carbamate;bis(tert-butyl N-[(3S)-1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)piperidin-3-yl]carbamate)

C108H134ClF17N26O16 — CID 159860798

About 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-[(3S)-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-[1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)piperidin-3-yl]carbamate;bis(tert-butyl N-[(3S)-1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)piperidin-3-yl]carbamate)

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-[(3S)-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-[1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)piperidin-3-yl]carbamate;bis(tert-butyl N-[(3S)-1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)piperidin-3-yl]carbamate) (PubChem CID 159860798) has the molecular formula C108H134ClF17N26O16 and a molecular weight of 2410.84 g/mol. Its IUPAC name is 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-[(3S)-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-[1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)piperidin-3-yl]carbamate;bis(tert-butyl N-[(3S)-1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)piperidin-3-yl]carbamate).

Molecular Properties

• Compound Name: 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-[(3S)-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-[1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)piperidin-3-yl]carbamate;bis(tert-butyl N-[(3S)-1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)piperidin-3-yl]carbamate)
• PubChem CID: 159860798
• Molecular Formula: C108H134ClF17N26O16
• Molecular Weight: 2410.84 g/mol
• Exact Mass: 2408.99
• IUPAC Name: 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-[(3S)-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-[1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)piperidin-3-yl]carbamate;bis(tert-butyl N-[(3S)-1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)piperidin-3-yl]carbamate)
• SMILES: CC(C)(C)OC(=O)N1Cc2nc(-c3c(F)cccc3C#N)cc(Cl)c2C1=O.CC(C)(C)OC(=O)NC1(C(F)(F)F)CCCN(c2ccn[nH]2)C1.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.CC(C)(C)OC(=O)N[C@@]1(C(F)(F)F)CCCN(c2ccn[nH]2)C1.CC(C)(C)OC(=O)N[C@]1(C(F)(F)F)CCCN(c2ccn[nH]2)C1
• InChI: InChI=1S/C33H35F4N7O5.C19H15ClFN3O3.4C14H21F3N4O2/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;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;4*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);4-7H,9H2,1-3H3;4*5,7H,4,6,8-9H2,1-3H3,(H,18,20)(H,19,22)/t32-;;3*13-;/m0.100./s1
• InChIKey: NRCQXFXVJXVODW-BOUWPMIASA-N
• XLogP: 21.91
• TPSA: 506.97 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 31
• Rotatable Bonds: 13
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2410.84
LogP ≤ 5	21.91
H-Bond Donors ≤ 5	9
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 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-[(3S)-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-[1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)piperidin-3-yl]carbamate;bis(tert-butyl N-[(3S)-1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)piperidin-3-yl]carbamate)?

The IUPAC name of 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-[(3S)-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-[1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)piperidin-3-yl]carbamate;bis(tert-butyl N-[(3S)-1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)piperidin-3-yl]carbamate) (CID 159860798) is 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-[(3S)-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-[1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)piperidin-3-yl]carbamate;bis(tert-butyl N-[(3S)-1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)piperidin-3-yl]carbamate).

What is the SMILES notation for 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-[(3S)-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-[1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)piperidin-3-yl]carbamate;bis(tert-butyl N-[(3S)-1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)piperidin-3-yl]carbamate)?

The canonical SMILES for 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-[(3S)-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-[1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)piperidin-3-yl]carbamate;bis(tert-butyl N-[(3S)-1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)piperidin-3-yl]carbamate) is CC(C)(C)OC(=O)N1Cc2nc(-c3c(F)cccc3C#N)cc(Cl)c2C1=O.CC(C)(C)OC(=O)NC1(C(F)(F)F)CCCN(c2ccn[nH]2)C1.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.CC(C)(C)OC(=O)N[C@@]1(C(F)(F)F)CCCN(c2ccn[nH]2)C1.CC(C)(C)OC(=O)N[C@]1(C(F)(F)F)CCCN(c2ccn[nH]2)C1.

What is the InChIKey of 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-[(3S)-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-[1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)piperidin-3-yl]carbamate;bis(tert-butyl N-[(3S)-1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)piperidin-3-yl]carbamate)?

The InChIKey is NRCQXFXVJXVODW-BOUWPMIASA-N. The full InChI is InChI=1S/C33H35F4N7O5.C19H15ClFN3O3.4C14H21F3N4O2/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;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;4*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);4-7H,9H2,1-3H3;4*5,7H,4,6,8-9H2,1-3H3,(H,18,20)(H,19,22)/t32-;;3*13-;/m0.100./s1.

What are the key properties of 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-[(3S)-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-[1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)piperidin-3-yl]carbamate;bis(tert-butyl N-[(3S)-1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)piperidin-3-yl]carbamate)?

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-[(3S)-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-[1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)piperidin-3-yl]carbamate;bis(tert-butyl N-[(3S)-1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)piperidin-3-yl]carbamate) has a molecular weight of 2410.84 g/mol, XLogP of 21.91, 13 rotatable bonds, 9 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 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-[(3S)-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-[1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)piperidin-3-yl]carbamate;bis(tert-butyl N-[(3S)-1-(1H-pyrazol-5-yl)-3-(trifluoromethyl)piperidin-3-yl]carbamate) is sourced from PubChem (CID 159860798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).