tert-butyl N-[[1-[5-[[(1-cyanocyclopropanecarbonyl)amino]methyl]-2-(3-fluoro-4-methyl-5-nitrophenyl)pyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate

C27H32FN7O5 — CID 165408144

About tert-butyl N-[[1-[5-[[(1-cyanocyclopropanecarbonyl)amino]methyl]-2-(3-fluoro-4-methyl-5-nitrophenyl)pyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate

tert-butyl N-[[1-[5-[[(1-cyanocyclopropanecarbonyl)amino]methyl]-2-(3-fluoro-4-methyl-5-nitrophenyl)pyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate (PubChem CID 165408144) has the molecular formula C27H32FN7O5 and a molecular weight of 553.60 g/mol. Its IUPAC name is tert-butyl N-[[1-[5-[[(1-cyanocyclopropanecarbonyl)amino]methyl]-2-(3-fluoro-4-methyl-5-nitrophenyl)pyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[1-[5-[[(1-cyanocyclopropanecarbonyl)amino]methyl]-2-(3-fluoro-4-methyl-5-nitrophenyl)pyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate
• PubChem CID: 165408144
• Molecular Formula: C27H32FN7O5
• Molecular Weight: 553.60 g/mol
• Exact Mass: 553.24
• IUPAC Name: tert-butyl N-[[1-[5-[[(1-cyanocyclopropanecarbonyl)amino]methyl]-2-(3-fluoro-4-methyl-5-nitrophenyl)pyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate
• SMILES: Cc1c(F)cc(-c2ncc(CNC(=O)C3(C#N)CC3)c(N3CCC(CNC(=O)OC(C)(C)C)C3)n2)cc1[N+](=O)[O-]
• InChI: InChI=1S/C27H32FN7O5/c1-16-20(28)9-18(10-21(16)35(38)39)22-30-12-19(13-31-24(36)27(15-29)6-7-27)23(33-22)34-8-5-17(14-34)11-32-25(37)40-26(2,3)4/h9-10,12,17H,5-8,11,13-14H2,1-4H3,(H,31,36)(H,32,37)
• InChIKey: VRAOVDNPJSDKLB-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 163.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.60
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[5-[[(1-cyanocyclopropanecarbonyl)amino]methyl]-2-(3-fluoro-4-methyl-5-nitrophenyl)pyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[1-[5-[[(1-cyanocyclopropanecarbonyl)amino]methyl]-2-(3-fluoro-4-methyl-5-nitrophenyl)pyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate (CID 165408144) is tert-butyl N-[[1-[5-[[(1-cyanocyclopropanecarbonyl)amino]methyl]-2-(3-fluoro-4-methyl-5-nitrophenyl)pyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[1-[5-[[(1-cyanocyclopropanecarbonyl)amino]methyl]-2-(3-fluoro-4-methyl-5-nitrophenyl)pyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[1-[5-[[(1-cyanocyclopropanecarbonyl)amino]methyl]-2-(3-fluoro-4-methyl-5-nitrophenyl)pyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate is Cc1c(F)cc(-c2ncc(CNC(=O)C3(C#N)CC3)c(N3CCC(CNC(=O)OC(C)(C)C)C3)n2)cc1[N+](=O)[O-].

What is the InChIKey of tert-butyl N-[[1-[5-[[(1-cyanocyclopropanecarbonyl)amino]methyl]-2-(3-fluoro-4-methyl-5-nitrophenyl)pyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate?

The InChIKey is VRAOVDNPJSDKLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN7O5/c1-16-20(28)9-18(10-21(16)35(38)39)22-30-12-19(13-31-24(36)27(15-29)6-7-27)23(33-22)34-8-5-17(14-34)11-32-25(37)40-26(2,3)4/h9-10,12,17H,5-8,11,13-14H2,1-4H3,(H,31,36)(H,32,37).

What are the key properties of tert-butyl N-[[1-[5-[[(1-cyanocyclopropanecarbonyl)amino]methyl]-2-(3-fluoro-4-methyl-5-nitrophenyl)pyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate?

tert-butyl N-[[1-[5-[[(1-cyanocyclopropanecarbonyl)amino]methyl]-2-(3-fluoro-4-methyl-5-nitrophenyl)pyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate has a molecular weight of 553.60 g/mol, XLogP of 3.77, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[1-[5-[[(1-cyanocyclopropanecarbonyl)amino]methyl]-2-(3-fluoro-4-methyl-5-nitrophenyl)pyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate is sourced from PubChem (CID 165408144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).