[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-(4-pyrimidin-2-ylphenyl)imidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,3-dihydro-1,2,4-triazol-3-yl]phenyl]ethyl] N-(1,1-difluoro-2-methylpropan-2-yl)carbamate

C34H38ClF4N9O3 — CID 142559155

IUPAC[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-(4-pyrimidin-2-ylphenyl)imidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,3-dihydro-1,2,4-triazol-3-yl]phenyl]ethyl] N-(1,1-difluoro-2-methylpropan-2-yl)carbamate
SMILESCC(C)(C)C[C@]1(c2ccc(-c3ncccn3)cc2)N=C(N)N([C@H](COC(=O)NC(C)(C)C(F)F)c2ccc(Cl)c(C3N=CNN3C(F)F)c2)C1=O
InChIInChI=1S/C34H38ClF4N9O3/c1-32(2,3)17-34(21-10-7-19(8-11-21)25-41-13-6-14-42-25)28(49)47(30(40)45-34)24(16-51-31(50)46-33(4,5)27(36)37)20-9-12-23(35)22(15-20)26-43-18-44-48(26)29(38)39/h6-15,18,24,26-27,29H,16-17H2,1-5H3,(H2,40,45)(H,43,44)(H,46,50)/t24-,26?,34-/m1/s1
InChIKeyOEWXZZMABNBGID-VWUORUHHSA-N
MW732.18 g/mol
LogP6.17
Rot. Bonds11

About [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-(4-pyrimidin-2-ylphenyl)imidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,3-dihydro-1,2,4-triazol-3-yl]phenyl]ethyl] N-(1,1-difluoro-2-methylpropan-2-yl)carbamate

[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-(4-pyrimidin-2-ylphenyl)imidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,3-dihydro-1,2,4-triazol-3-yl]phenyl]ethyl] N-(1,1-difluoro-2-methylpropan-2-yl)carbamate (PubChem CID 142559155) has the molecular formula C34H38ClF4N9O3 and a molecular weight of 732.18 g/mol. Its IUPAC name is [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-(4-pyrimidin-2-ylphenyl)imidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,3-dihydro-1,2,4-triazol-3-yl]phenyl]ethyl] N-(1,1-difluoro-2-methylpropan-2-yl)carbamate.

Molecular Properties

Compound Name[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-(4-pyrimidin-2-ylphenyl)imidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,3-dihydro-1,2,4-triazol-3-yl]phenyl]ethyl] N-(1,1-difluoro-2-methylpropan-2-yl)carbamate
PubChem CID142559155
Molecular FormulaC34H38ClF4N9O3
Molecular Weight732.18 g/mol
Exact Mass731.27
IUPAC Name[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-(4-pyrimidin-2-ylphenyl)imidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,3-dihydro-1,2,4-triazol-3-yl]phenyl]ethyl] N-(1,1-difluoro-2-methylpropan-2-yl)carbamate
SMILESCC(C)(C)C[C@]1(c2ccc(-c3ncccn3)cc2)N=C(N)N([C@H](COC(=O)NC(C)(C)C(F)F)c2ccc(Cl)c(C3N=CNN3C(F)F)c2)C1=O
InChIInChI=1S/C34H38ClF4N9O3/c1-32(2,3)17-34(21-10-7-19(8-11-21)25-41-13-6-14-42-25)28(49)47(30(40)45-34)24(16-51-31(50)46-33(4,5)27(36)37)20-9-12-23(35)22(15-20)26-43-18-44-48(26)29(38)39/h6-15,18,24,26-27,29H,16-17H2,1-5H3,(H2,40,45)(H,43,44)(H,46,50)/t24-,26?,34-/m1/s1
InChIKeyOEWXZZMABNBGID-VWUORUHHSA-N
XLogP6.17
TPSA150.43 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.18
LogP ≤ 56.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-(4-pyrimidin-2-ylphenyl)imidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,3-dihydro-1,2,4-triazol-3-yl]phenyl]ethyl] N-(1,1-difluoro-2-methylpropan-2-yl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-(4-pyrimidin-2-ylphenyl)imidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,3-dihydro-1,2,4-triazol-3-yl]phenyl]ethyl] N-(1,1-difluoro-2-methylpropan-2-yl)carbamate?
The IUPAC name of [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-(4-pyrimidin-2-ylphenyl)imidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,3-dihydro-1,2,4-triazol-3-yl]phenyl]ethyl] N-(1,1-difluoro-2-methylpropan-2-yl)carbamate (CID 142559155) is [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-(4-pyrimidin-2-ylphenyl)imidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,3-dihydro-1,2,4-triazol-3-yl]phenyl]ethyl] N-(1,1-difluoro-2-methylpropan-2-yl)carbamate.
What is the SMILES notation for [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-(4-pyrimidin-2-ylphenyl)imidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,3-dihydro-1,2,4-triazol-3-yl]phenyl]ethyl] N-(1,1-difluoro-2-methylpropan-2-yl)carbamate?
The canonical SMILES for [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-(4-pyrimidin-2-ylphenyl)imidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,3-dihydro-1,2,4-triazol-3-yl]phenyl]ethyl] N-(1,1-difluoro-2-methylpropan-2-yl)carbamate is CC(C)(C)C[C@]1(c2ccc(-c3ncccn3)cc2)N=C(N)N([C@H](COC(=O)NC(C)(C)C(F)F)c2ccc(Cl)c(C3N=CNN3C(F)F)c2)C1=O.
What is the InChIKey of [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-(4-pyrimidin-2-ylphenyl)imidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,3-dihydro-1,2,4-triazol-3-yl]phenyl]ethyl] N-(1,1-difluoro-2-methylpropan-2-yl)carbamate?
The InChIKey is OEWXZZMABNBGID-VWUORUHHSA-N. The full InChI is InChI=1S/C34H38ClF4N9O3/c1-32(2,3)17-34(21-10-7-19(8-11-21)25-41-13-6-14-42-25)28(49)47(30(40)45-34)24(16-51-31(50)46-33(4,5)27(36)37)20-9-12-23(35)22(15-20)26-43-18-44-48(26)29(38)39/h6-15,18,24,26-27,29H,16-17H2,1-5H3,(H2,40,45)(H,43,44)(H,46,50)/t24-,26?,34-/m1/s1.
What are the key properties of [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-(4-pyrimidin-2-ylphenyl)imidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,3-dihydro-1,2,4-triazol-3-yl]phenyl]ethyl] N-(1,1-difluoro-2-methylpropan-2-yl)carbamate?
[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-(4-pyrimidin-2-ylphenyl)imidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,3-dihydro-1,2,4-triazol-3-yl]phenyl]ethyl] N-(1,1-difluoro-2-methylpropan-2-yl)carbamate has a molecular weight of 732.18 g/mol, XLogP of 6.17, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-(4-pyrimidin-2-ylphenyl)imidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,3-dihydro-1,2,4-triazol-3-yl]phenyl]ethyl] N-(1,1-difluoro-2-methylpropan-2-yl)carbamate is sourced from PubChem (CID 142559155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).