tert-butyl N-[[6-(methoxymethyl)-1-oxo-2-[6-(1H-1,2,4-triazol-5-yl)-2-pyridinyl]-3H-isoindol-4-yl]methyl]-N-methylcarbamate;1,1,1-trifluorobutane

C28H35F3N6O4 — CID 157038874

About tert-butyl N-[[6-(methoxymethyl)-1-oxo-2-[6-(1H-1,2,4-triazol-5-yl)-2-pyridinyl]-3H-isoindol-4-yl]methyl]-N-methylcarbamate;1,1,1-trifluorobutane

tert-butyl N-[[6-(methoxymethyl)-1-oxo-2-[6-(1H-1,2,4-triazol-5-yl)-2-pyridinyl]-3H-isoindol-4-yl]methyl]-N-methylcarbamate;1,1,1-trifluorobutane (PubChem CID 157038874) has the molecular formula C28H35F3N6O4 and a molecular weight of 576.62 g/mol. Its IUPAC name is tert-butyl N-[[6-(methoxymethyl)-1-oxo-2-[6-(1H-1,2,4-triazol-5-yl)-2-pyridinyl]-3H-isoindol-4-yl]methyl]-N-methylcarbamate;1,1,1-trifluorobutane.

Molecular Properties

• Compound Name: tert-butyl N-[[6-(methoxymethyl)-1-oxo-2-[6-(1H-1,2,4-triazol-5-yl)-2-pyridinyl]-3H-isoindol-4-yl]methyl]-N-methylcarbamate;1,1,1-trifluorobutane
• PubChem CID: 157038874
• Molecular Formula: C28H35F3N6O4
• Molecular Weight: 576.62 g/mol
• Exact Mass: 576.27
• IUPAC Name: tert-butyl N-[[6-(methoxymethyl)-1-oxo-2-[6-(1H-1,2,4-triazol-5-yl)-2-pyridinyl]-3H-isoindol-4-yl]methyl]-N-methylcarbamate;1,1,1-trifluorobutane
• SMILES: CCCC(F)(F)F.COCc1cc(CN(C)C(=O)OC(C)(C)C)c2c(c1)C(=O)N(c1cccc(-c3ncn[nH]3)n1)C2
• InChI: InChI=1S/C24H28N6O4.C4H7F3/c1-24(2,3)34-23(32)29(4)11-16-9-15(13-33-5)10-17-18(16)12-30(22(17)31)20-8-6-7-19(27-20)21-25-14-26-28-21;1-2-3-4(5,6)7/h6-10,14H,11-13H2,1-5H3,(H,25,26,28);2-3H2,1H3
• InChIKey: IEGNSBZQOWTRCG-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 113.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.62
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[6-(methoxymethyl)-1-oxo-2-[6-(1H-1,2,4-triazol-5-yl)-2-pyridinyl]-3H-isoindol-4-yl]methyl]-N-methylcarbamate;1,1,1-trifluorobutane?

The IUPAC name of tert-butyl N-[[6-(methoxymethyl)-1-oxo-2-[6-(1H-1,2,4-triazol-5-yl)-2-pyridinyl]-3H-isoindol-4-yl]methyl]-N-methylcarbamate;1,1,1-trifluorobutane (CID 157038874) is tert-butyl N-[[6-(methoxymethyl)-1-oxo-2-[6-(1H-1,2,4-triazol-5-yl)-2-pyridinyl]-3H-isoindol-4-yl]methyl]-N-methylcarbamate;1,1,1-trifluorobutane.

What is the SMILES notation for tert-butyl N-[[6-(methoxymethyl)-1-oxo-2-[6-(1H-1,2,4-triazol-5-yl)-2-pyridinyl]-3H-isoindol-4-yl]methyl]-N-methylcarbamate;1,1,1-trifluorobutane?

The canonical SMILES for tert-butyl N-[[6-(methoxymethyl)-1-oxo-2-[6-(1H-1,2,4-triazol-5-yl)-2-pyridinyl]-3H-isoindol-4-yl]methyl]-N-methylcarbamate;1,1,1-trifluorobutane is CCCC(F)(F)F.COCc1cc(CN(C)C(=O)OC(C)(C)C)c2c(c1)C(=O)N(c1cccc(-c3ncn[nH]3)n1)C2.

What is the InChIKey of tert-butyl N-[[6-(methoxymethyl)-1-oxo-2-[6-(1H-1,2,4-triazol-5-yl)-2-pyridinyl]-3H-isoindol-4-yl]methyl]-N-methylcarbamate;1,1,1-trifluorobutane?

The InChIKey is IEGNSBZQOWTRCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O4.C4H7F3/c1-24(2,3)34-23(32)29(4)11-16-9-15(13-33-5)10-17-18(16)12-30(22(17)31)20-8-6-7-19(27-20)21-25-14-26-28-21;1-2-3-4(5,6)7/h6-10,14H,11-13H2,1-5H3,(H,25,26,28);2-3H2,1H3.

What are the key properties of tert-butyl N-[[6-(methoxymethyl)-1-oxo-2-[6-(1H-1,2,4-triazol-5-yl)-2-pyridinyl]-3H-isoindol-4-yl]methyl]-N-methylcarbamate;1,1,1-trifluorobutane?

tert-butyl N-[[6-(methoxymethyl)-1-oxo-2-[6-(1H-1,2,4-triazol-5-yl)-2-pyridinyl]-3H-isoindol-4-yl]methyl]-N-methylcarbamate;1,1,1-trifluorobutane has a molecular weight of 576.62 g/mol, XLogP of 5.89, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[6-(methoxymethyl)-1-oxo-2-[6-(1H-1,2,4-triazol-5-yl)-2-pyridinyl]-3H-isoindol-4-yl]methyl]-N-methylcarbamate;1,1,1-trifluorobutane is sourced from PubChem (CID 157038874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).