[(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)pentyl] N-isoquinolin-3-ylcarbamate

C31H35ClFN7O3 — CID 153051292

About [(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)pentyl] N-isoquinolin-3-ylcarbamate

[(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)pentyl] N-isoquinolin-3-ylcarbamate (PubChem CID 153051292) has the molecular formula C31H35ClFN7O3 and a molecular weight of 608.12 g/mol. Its IUPAC name is [(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)pentyl] N-isoquinolin-3-ylcarbamate.

Molecular Properties

• Compound Name: [(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)pentyl] N-isoquinolin-3-ylcarbamate
• PubChem CID: 153051292
• Molecular Formula: C31H35ClFN7O3
• Molecular Weight: 608.12 g/mol
• Exact Mass: 607.25
• IUPAC Name: [(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)pentyl] N-isoquinolin-3-ylcarbamate
• SMILES: Cc1nnc2n1CCN(CCC[C@@H](COC(=O)Nc1cc3ccccc3cn1)N(C)C(=O)CCc1cccc(F)c1Cl)C2
• InChI: InChI=1S/C31H35ClFN7O3/c1-21-36-37-28-19-39(15-16-40(21)28)14-6-10-25(38(2)29(41)13-12-22-9-5-11-26(33)30(22)32)20-43-31(42)35-27-17-23-7-3-4-8-24(23)18-34-27/h3-5,7-9,11,17-18,25H,6,10,12-16,19-20H2,1-2H3,(H,34,35,42)/t25-/m0/s1
• InChIKey: VHPLIOWMEQTPFZ-VWLOTQADSA-N
• XLogP: 5.23
• TPSA: 105.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.12
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)pentyl] N-isoquinolin-3-ylcarbamate?

The IUPAC name of [(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)pentyl] N-isoquinolin-3-ylcarbamate (CID 153051292) is [(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)pentyl] N-isoquinolin-3-ylcarbamate.

What is the SMILES notation for [(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)pentyl] N-isoquinolin-3-ylcarbamate?

The canonical SMILES for [(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)pentyl] N-isoquinolin-3-ylcarbamate is Cc1nnc2n1CCN(CCC[C@@H](COC(=O)Nc1cc3ccccc3cn1)N(C)C(=O)CCc1cccc(F)c1Cl)C2.

What is the InChIKey of [(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)pentyl] N-isoquinolin-3-ylcarbamate?

The InChIKey is VHPLIOWMEQTPFZ-VWLOTQADSA-N. The full InChI is InChI=1S/C31H35ClFN7O3/c1-21-36-37-28-19-39(15-16-40(21)28)14-6-10-25(38(2)29(41)13-12-22-9-5-11-26(33)30(22)32)20-43-31(42)35-27-17-23-7-3-4-8-24(23)18-34-27/h3-5,7-9,11,17-18,25H,6,10,12-16,19-20H2,1-2H3,(H,34,35,42)/t25-/m0/s1.

What are the key properties of [(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)pentyl] N-isoquinolin-3-ylcarbamate?

[(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)pentyl] N-isoquinolin-3-ylcarbamate has a molecular weight of 608.12 g/mol, XLogP of 5.23, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)pentyl] N-isoquinolin-3-ylcarbamate is sourced from PubChem (CID 153051292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).