tert-butyl N-[2-[cyano(cyclopropyl)methyl]-4-[2-oxo-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-1-yl]phenyl]carbamate

C29H34N8O3 — CID 155435127

About tert-butyl N-[2-[cyano(cyclopropyl)methyl]-4-[2-oxo-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-1-yl]phenyl]carbamate

tert-butyl N-[2-[cyano(cyclopropyl)methyl]-4-[2-oxo-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-1-yl]phenyl]carbamate (PubChem CID 155435127) has the molecular formula C29H34N8O3 and a molecular weight of 542.64 g/mol. Its IUPAC name is tert-butyl N-[2-[cyano(cyclopropyl)methyl]-4-[2-oxo-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-1-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[cyano(cyclopropyl)methyl]-4-[2-oxo-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-1-yl]phenyl]carbamate
• PubChem CID: 155435127
• Molecular Formula: C29H34N8O3
• Molecular Weight: 542.64 g/mol
• Exact Mass: 542.28
• IUPAC Name: tert-butyl N-[2-[cyano(cyclopropyl)methyl]-4-[2-oxo-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-1-yl]phenyl]carbamate
• SMILES: CC(C)n1cnnc1-c1cccc(N2CCN(c3ccc(NC(=O)OC(C)(C)C)c(C(C#N)C4CC4)c3)C2=O)n1
• InChI: InChI=1S/C29H34N8O3/c1-18(2)37-17-31-34-26(37)24-7-6-8-25(32-24)36-14-13-35(28(36)39)20-11-12-23(33-27(38)40-29(3,4)5)21(15-20)22(16-30)19-9-10-19/h6-8,11-12,15,17-19,22H,9-10,13-14H2,1-5H3,(H,33,38)
• InChIKey: ZEGAJRFBUMRYIJ-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 129.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.64
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[cyano(cyclopropyl)methyl]-4-[2-oxo-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-1-yl]phenyl]carbamate?

The IUPAC name of tert-butyl N-[2-[cyano(cyclopropyl)methyl]-4-[2-oxo-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-1-yl]phenyl]carbamate (CID 155435127) is tert-butyl N-[2-[cyano(cyclopropyl)methyl]-4-[2-oxo-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-1-yl]phenyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[cyano(cyclopropyl)methyl]-4-[2-oxo-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-1-yl]phenyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[cyano(cyclopropyl)methyl]-4-[2-oxo-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-1-yl]phenyl]carbamate is CC(C)n1cnnc1-c1cccc(N2CCN(c3ccc(NC(=O)OC(C)(C)C)c(C(C#N)C4CC4)c3)C2=O)n1.

What is the InChIKey of tert-butyl N-[2-[cyano(cyclopropyl)methyl]-4-[2-oxo-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-1-yl]phenyl]carbamate?

The InChIKey is ZEGAJRFBUMRYIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N8O3/c1-18(2)37-17-31-34-26(37)24-7-6-8-25(32-24)36-14-13-35(28(36)39)20-11-12-23(33-27(38)40-29(3,4)5)21(15-20)22(16-30)19-9-10-19/h6-8,11-12,15,17-19,22H,9-10,13-14H2,1-5H3,(H,33,38).

What are the key properties of tert-butyl N-[2-[cyano(cyclopropyl)methyl]-4-[2-oxo-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-1-yl]phenyl]carbamate?

tert-butyl N-[2-[cyano(cyclopropyl)methyl]-4-[2-oxo-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-1-yl]phenyl]carbamate has a molecular weight of 542.64 g/mol, XLogP of 5.73, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[cyano(cyclopropyl)methyl]-4-[2-oxo-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-1-yl]phenyl]carbamate is sourced from PubChem (CID 155435127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).