[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-([1,2,4]triazolo[1,5-a]quinolin-7-yl)imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-(1-methylcyclopropyl)carbamate

C34H35ClF2N10O3 — CID 163836025

About [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-([1,2,4]triazolo[1,5-a]quinolin-7-yl)imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-(1-methylcyclopropyl)carbamate

[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-([1,2,4]triazolo[1,5-a]quinolin-7-yl)imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-(1-methylcyclopropyl)carbamate (PubChem CID 163836025) has the molecular formula C34H35ClF2N10O3 and a molecular weight of 705.17 g/mol. Its IUPAC name is [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-([1,2,4]triazolo[1,5-a]quinolin-7-yl)imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-(1-methylcyclopropyl)carbamate.

Molecular Properties

• Compound Name: [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-([1,2,4]triazolo[1,5-a]quinolin-7-yl)imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-(1-methylcyclopropyl)carbamate
• PubChem CID: 163836025
• Molecular Formula: C34H35ClF2N10O3
• Molecular Weight: 705.17 g/mol
• Exact Mass: 704.26
• IUPAC Name: [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-([1,2,4]triazolo[1,5-a]quinolin-7-yl)imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-(1-methylcyclopropyl)carbamate
• SMILES: CC(C)(C)C[C@]1(c2ccc3c(ccc4ncnn43)c2)N=C(N)N([C@H](COC(=O)NC2(C)CC2)c2ccc(Cl)c(-n3ncnc3C(F)F)c2)C1=O
• InChI: InChI=1S/C34H35ClF2N10O3/c1-32(2,3)16-34(21-7-9-23-19(13-21)6-10-26-39-17-41-46(23)26)29(48)45(30(38)43-34)25(15-50-31(49)44-33(4)11-12-33)20-5-8-22(35)24(14-20)47-28(27(36)37)40-18-42-47/h5-10,13-14,17-18,25,27H,11-12,15-16H2,1-4H3,(H2,38,43)(H,44,49)/t25-,34-/m1/s1
• InChIKey: OHUQLGNSUDRNIX-QCBOHVIISA-N
• XLogP: 5.86
• TPSA: 157.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	705.17
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-([1,2,4]triazolo[1,5-a]quinolin-7-yl)imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-(1-methylcyclopropyl)carbamate?

The IUPAC name of [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-([1,2,4]triazolo[1,5-a]quinolin-7-yl)imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-(1-methylcyclopropyl)carbamate (CID 163836025) is [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-([1,2,4]triazolo[1,5-a]quinolin-7-yl)imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-(1-methylcyclopropyl)carbamate.

What is the SMILES notation for [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-([1,2,4]triazolo[1,5-a]quinolin-7-yl)imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-(1-methylcyclopropyl)carbamate?

The canonical SMILES for [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-([1,2,4]triazolo[1,5-a]quinolin-7-yl)imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-(1-methylcyclopropyl)carbamate is CC(C)(C)C[C@]1(c2ccc3c(ccc4ncnn43)c2)N=C(N)N([C@H](COC(=O)NC2(C)CC2)c2ccc(Cl)c(-n3ncnc3C(F)F)c2)C1=O.

What is the InChIKey of [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-([1,2,4]triazolo[1,5-a]quinolin-7-yl)imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-(1-methylcyclopropyl)carbamate?

The InChIKey is OHUQLGNSUDRNIX-QCBOHVIISA-N. The full InChI is InChI=1S/C34H35ClF2N10O3/c1-32(2,3)16-34(21-7-9-23-19(13-21)6-10-26-39-17-41-46(23)26)29(48)45(30(38)43-34)25(15-50-31(49)44-33(4)11-12-33)20-5-8-22(35)24(14-20)47-28(27(36)37)40-18-42-47/h5-10,13-14,17-18,25,27H,11-12,15-16H2,1-4H3,(H2,38,43)(H,44,49)/t25-,34-/m1/s1.

What are the key properties of [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-([1,2,4]triazolo[1,5-a]quinolin-7-yl)imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-(1-methylcyclopropyl)carbamate?

[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-([1,2,4]triazolo[1,5-a]quinolin-7-yl)imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-(1-methylcyclopropyl)carbamate has a molecular weight of 705.17 g/mol, XLogP of 5.86, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-([1,2,4]triazolo[1,5-a]quinolin-7-yl)imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-(1-methylcyclopropyl)carbamate is sourced from PubChem (CID 163836025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).