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

C33H35F4N7O5 — CID 126655431

About 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 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 (PubChem CID 126655431) has the molecular formula C33H35F4N7O5 and a molecular weight of 685.68 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 126655431
• Molecular Formula: C33H35F4N7O5
• Molecular Weight: 685.68 g/mol
• Exact Mass: 685.26
• IUPAC Name: 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
• SMILES: 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
• InChI: InChI=1S/C33H35F4N7O5/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/h7,9-11,14-15H,8,12-13,17-18H2,1-6H3,(H,40,46)/t32-/m1/s1
• InChIKey: HNLCTXBALULPOA-JGCGQSQUSA-N
• XLogP: 6.26
• TPSA: 142.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.68
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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 (CID 126655431) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is 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.

What is the InChIKey of 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?

The InChIKey is HNLCTXBALULPOA-JGCGQSQUSA-N. The full InChI is InChI=1S/C33H35F4N7O5/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/h7,9-11,14-15H,8,12-13,17-18H2,1-6H3,(H,40,46)/t32-/m1/s1.

What are the key properties of 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 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 has a molecular weight of 685.68 g/mol, XLogP of 6.26, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 126655431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).