tert-butyl N-[1-[6-(4-cyano-3-fluorophenyl)-7-[2-fluoro-4-[(2-hydroxy-2-methylpropyl)amino]-5-methanimidoylphenyl]-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-4-yl]piperidin-4-yl]carbamate

C35H39F2N7O4 — CID 170120984

About tert-butyl N-[1-[6-(4-cyano-3-fluorophenyl)-7-[2-fluoro-4-[(2-hydroxy-2-methylpropyl)amino]-5-methanimidoylphenyl]-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-4-yl]piperidin-4-yl]carbamate

tert-butyl N-[1-[6-(4-cyano-3-fluorophenyl)-7-[2-fluoro-4-[(2-hydroxy-2-methylpropyl)amino]-5-methanimidoylphenyl]-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-4-yl]piperidin-4-yl]carbamate (PubChem CID 170120984) has the molecular formula C35H39F2N7O4 and a molecular weight of 659.74 g/mol. Its IUPAC name is tert-butyl N-[1-[6-(4-cyano-3-fluorophenyl)-7-[2-fluoro-4-[(2-hydroxy-2-methylpropyl)amino]-5-methanimidoylphenyl]-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-4-yl]piperidin-4-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[6-(4-cyano-3-fluorophenyl)-7-[2-fluoro-4-[(2-hydroxy-2-methylpropyl)amino]-5-methanimidoylphenyl]-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-4-yl]piperidin-4-yl]carbamate
• PubChem CID: 170120984
• Molecular Formula: C35H39F2N7O4
• Molecular Weight: 659.74 g/mol
• Exact Mass: 659.30
• IUPAC Name: tert-butyl N-[1-[6-(4-cyano-3-fluorophenyl)-7-[2-fluoro-4-[(2-hydroxy-2-methylpropyl)amino]-5-methanimidoylphenyl]-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-4-yl]piperidin-4-yl]carbamate
• SMILES: [H]/N=C/c1cc(-c2c(-c3ccc(C#N)c(F)c3)nc(N3CCC(NC(=O)OC(C)(C)C)CC3)c3c2CNC3=O)c(F)cc1NCC(C)(C)O
• InChI: InChI=1S/C35H39F2N7O4/c1-34(2,3)48-33(46)42-22-8-10-44(11-9-22)31-29-24(17-40-32(29)45)28(30(43-31)19-6-7-20(15-38)25(36)13-19)23-12-21(16-39)27(14-26(23)37)41-18-35(4,5)47/h6-7,12-14,16,22,39,41,47H,8-11,17-18H2,1-5H3,(H,40,45)(H,42,46)/b39-16+
• InChIKey: DQTUHKBZJRLKOU-RBWYEQHESA-N
• XLogP: 5.48
• TPSA: 163.46 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.74
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[6-(4-cyano-3-fluorophenyl)-7-[2-fluoro-4-[(2-hydroxy-2-methylpropyl)amino]-5-methanimidoylphenyl]-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-4-yl]piperidin-4-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[6-(4-cyano-3-fluorophenyl)-7-[2-fluoro-4-[(2-hydroxy-2-methylpropyl)amino]-5-methanimidoylphenyl]-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-4-yl]piperidin-4-yl]carbamate (CID 170120984) is tert-butyl N-[1-[6-(4-cyano-3-fluorophenyl)-7-[2-fluoro-4-[(2-hydroxy-2-methylpropyl)amino]-5-methanimidoylphenyl]-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-4-yl]piperidin-4-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[6-(4-cyano-3-fluorophenyl)-7-[2-fluoro-4-[(2-hydroxy-2-methylpropyl)amino]-5-methanimidoylphenyl]-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-4-yl]piperidin-4-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[6-(4-cyano-3-fluorophenyl)-7-[2-fluoro-4-[(2-hydroxy-2-methylpropyl)amino]-5-methanimidoylphenyl]-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-4-yl]piperidin-4-yl]carbamate is [H]/N=C/c1cc(-c2c(-c3ccc(C#N)c(F)c3)nc(N3CCC(NC(=O)OC(C)(C)C)CC3)c3c2CNC3=O)c(F)cc1NCC(C)(C)O.

What is the InChIKey of tert-butyl N-[1-[6-(4-cyano-3-fluorophenyl)-7-[2-fluoro-4-[(2-hydroxy-2-methylpropyl)amino]-5-methanimidoylphenyl]-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-4-yl]piperidin-4-yl]carbamate?

The InChIKey is DQTUHKBZJRLKOU-RBWYEQHESA-N. The full InChI is InChI=1S/C35H39F2N7O4/c1-34(2,3)48-33(46)42-22-8-10-44(11-9-22)31-29-24(17-40-32(29)45)28(30(43-31)19-6-7-20(15-38)25(36)13-19)23-12-21(16-39)27(14-26(23)37)41-18-35(4,5)47/h6-7,12-14,16,22,39,41,47H,8-11,17-18H2,1-5H3,(H,40,45)(H,42,46)/b39-16+.

What are the key properties of tert-butyl N-[1-[6-(4-cyano-3-fluorophenyl)-7-[2-fluoro-4-[(2-hydroxy-2-methylpropyl)amino]-5-methanimidoylphenyl]-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-4-yl]piperidin-4-yl]carbamate?

tert-butyl N-[1-[6-(4-cyano-3-fluorophenyl)-7-[2-fluoro-4-[(2-hydroxy-2-methylpropyl)amino]-5-methanimidoylphenyl]-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-4-yl]piperidin-4-yl]carbamate has a molecular weight of 659.74 g/mol, XLogP of 5.48, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[6-(4-cyano-3-fluorophenyl)-7-[2-fluoro-4-[(2-hydroxy-2-methylpropyl)amino]-5-methanimidoylphenyl]-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-4-yl]piperidin-4-yl]carbamate is sourced from PubChem (CID 170120984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).