[2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(3-methyl-1,2,4-triazol-1-yl)phenyl]ethyl] N-(1-methylcyclopropyl)carbamate

C34H38ClF2N9O3 — CID 142559396

About [2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(3-methyl-1,2,4-triazol-1-yl)phenyl]ethyl] N-(1-methylcyclopropyl)carbamate

[2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(3-methyl-1,2,4-triazol-1-yl)phenyl]ethyl] N-(1-methylcyclopropyl)carbamate (PubChem CID 142559396) has the molecular formula C34H38ClF2N9O3 and a molecular weight of 694.19 g/mol. Its IUPAC name is [2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(3-methyl-1,2,4-triazol-1-yl)phenyl]ethyl] N-(1-methylcyclopropyl)carbamate.

Molecular Properties

• Compound Name: [2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(3-methyl-1,2,4-triazol-1-yl)phenyl]ethyl] N-(1-methylcyclopropyl)carbamate
• PubChem CID: 142559396
• Molecular Formula: C34H38ClF2N9O3
• Molecular Weight: 694.19 g/mol
• Exact Mass: 693.28
• IUPAC Name: [2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(3-methyl-1,2,4-triazol-1-yl)phenyl]ethyl] N-(1-methylcyclopropyl)carbamate
• SMILES: Cc1ncn(-c2cc(C(COC(=O)NC3(C)CC3)N3C(=O)[C@@](CC(C)(C)C)(c4ccc(-c5cnn(C(F)F)c5)cc4)N=C3N)ccc2Cl)n1
• InChI: InChI=1S/C34H38ClF2N9O3/c1-20-39-19-45(43-20)26-14-22(8-11-25(26)35)27(17-49-31(48)42-33(5)12-13-33)46-28(47)34(41-30(46)38,18-32(2,3)4)24-9-6-21(7-10-24)23-15-40-44(16-23)29(36)37/h6-11,14-16,19,27,29H,12-13,17-18H2,1-5H3,(H2,38,41)(H,42,48)/t27?,34-/m1/s1
• InChIKey: JAHFQIYYIOEHDX-HLJBDYOOSA-N
• XLogP: 6.30
• TPSA: 145.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.19
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(3-methyl-1,2,4-triazol-1-yl)phenyl]ethyl] N-(1-methylcyclopropyl)carbamate?

The IUPAC name of [2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(3-methyl-1,2,4-triazol-1-yl)phenyl]ethyl] N-(1-methylcyclopropyl)carbamate (CID 142559396) is [2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(3-methyl-1,2,4-triazol-1-yl)phenyl]ethyl] N-(1-methylcyclopropyl)carbamate.

What is the SMILES notation for [2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(3-methyl-1,2,4-triazol-1-yl)phenyl]ethyl] N-(1-methylcyclopropyl)carbamate?

The canonical SMILES for [2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(3-methyl-1,2,4-triazol-1-yl)phenyl]ethyl] N-(1-methylcyclopropyl)carbamate is Cc1ncn(-c2cc(C(COC(=O)NC3(C)CC3)N3C(=O)[C@@](CC(C)(C)C)(c4ccc(-c5cnn(C(F)F)c5)cc4)N=C3N)ccc2Cl)n1.

What is the InChIKey of [2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(3-methyl-1,2,4-triazol-1-yl)phenyl]ethyl] N-(1-methylcyclopropyl)carbamate?

The InChIKey is JAHFQIYYIOEHDX-HLJBDYOOSA-N. The full InChI is InChI=1S/C34H38ClF2N9O3/c1-20-39-19-45(43-20)26-14-22(8-11-25(26)35)27(17-49-31(48)42-33(5)12-13-33)46-28(47)34(41-30(46)38,18-32(2,3)4)24-9-6-21(7-10-24)23-15-40-44(16-23)29(36)37/h6-11,14-16,19,27,29H,12-13,17-18H2,1-5H3,(H2,38,41)(H,42,48)/t27?,34-/m1/s1.

What are the key properties of [2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(3-methyl-1,2,4-triazol-1-yl)phenyl]ethyl] N-(1-methylcyclopropyl)carbamate?

[2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(3-methyl-1,2,4-triazol-1-yl)phenyl]ethyl] N-(1-methylcyclopropyl)carbamate has a molecular weight of 694.19 g/mol, XLogP of 6.30, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(3-methyl-1,2,4-triazol-1-yl)phenyl]ethyl] N-(1-methylcyclopropyl)carbamate is sourced from PubChem (CID 142559396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).