[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 3,3-dimethylazetidine-1-carboxylate

C34H38ClF2N9O3 — CID 138551812

IUPAC[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 3,3-dimethylazetidine-1-carboxylate
SMILESCC(C)(C)C[C@]1(c2ccc(-c3cnn(C(F)F)c3)cc2)N=C(N)N([C@H](COC(=O)N2CC(C)(C)C2)c2ccc(Cl)c(-c3ncn[nH]3)c2)C1=O
InChIInChI=1S/C34H38ClF2N9O3/c1-32(2,3)16-34(23-9-6-20(7-10-23)22-13-41-45(14-22)29(36)37)28(47)46(30(38)42-34)26(15-49-31(48)44-17-33(4,5)18-44)21-8-11-25(35)24(12-21)27-39-19-40-43-27/h6-14,19,26,29H,15-18H2,1-5H3,(H2,38,42)(H,39,40,43)/t26-,34-/m1/s1
InChIKeyDMVYHYVKYGHCAQ-OOXUFLSTSA-N
MW694.19 g/mol
LogP6.39
Rot. Bonds9

About [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 3,3-dimethylazetidine-1-carboxylate

[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 3,3-dimethylazetidine-1-carboxylate (PubChem CID 138551812) has the molecular formula C34H38ClF2N9O3 and a molecular weight of 694.19 g/mol. Its IUPAC name is [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 3,3-dimethylazetidine-1-carboxylate.

Molecular Properties

Compound Name[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 3,3-dimethylazetidine-1-carboxylate
PubChem CID138551812
Molecular FormulaC34H38ClF2N9O3
Molecular Weight694.19 g/mol
Exact Mass693.28
IUPAC Name[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 3,3-dimethylazetidine-1-carboxylate
SMILESCC(C)(C)C[C@]1(c2ccc(-c3cnn(C(F)F)c3)cc2)N=C(N)N([C@H](COC(=O)N2CC(C)(C)C2)c2ccc(Cl)c(-c3ncn[nH]3)c2)C1=O
InChIInChI=1S/C34H38ClF2N9O3/c1-32(2,3)16-34(23-9-6-20(7-10-23)22-13-41-45(14-22)29(36)37)28(47)46(30(38)42-34)26(15-49-31(48)44-17-33(4,5)18-44)21-8-11-25(35)24(12-21)27-39-19-40-43-27/h6-14,19,26,29H,15-18H2,1-5H3,(H2,38,42)(H,39,40,43)/t26-,34-/m1/s1
InChIKeyDMVYHYVKYGHCAQ-OOXUFLSTSA-N
XLogP6.39
TPSA147.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.19
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 3,3-dimethylazetidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 3,3-dimethylazetidine-1-carboxylate?
The IUPAC name of [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 3,3-dimethylazetidine-1-carboxylate (CID 138551812) is [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 3,3-dimethylazetidine-1-carboxylate.
What is the SMILES notation for [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 3,3-dimethylazetidine-1-carboxylate?
The canonical SMILES for [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 3,3-dimethylazetidine-1-carboxylate is CC(C)(C)C[C@]1(c2ccc(-c3cnn(C(F)F)c3)cc2)N=C(N)N([C@H](COC(=O)N2CC(C)(C)C2)c2ccc(Cl)c(-c3ncn[nH]3)c2)C1=O.
What is the InChIKey of [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 3,3-dimethylazetidine-1-carboxylate?
The InChIKey is DMVYHYVKYGHCAQ-OOXUFLSTSA-N. The full InChI is InChI=1S/C34H38ClF2N9O3/c1-32(2,3)16-34(23-9-6-20(7-10-23)22-13-41-45(14-22)29(36)37)28(47)46(30(38)42-34)26(15-49-31(48)44-17-33(4,5)18-44)21-8-11-25(35)24(12-21)27-39-19-40-43-27/h6-14,19,26,29H,15-18H2,1-5H3,(H2,38,42)(H,39,40,43)/t26-,34-/m1/s1.
What are the key properties of [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 3,3-dimethylazetidine-1-carboxylate?
[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 3,3-dimethylazetidine-1-carboxylate has a molecular weight of 694.19 g/mol, XLogP of 6.39, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 3,3-dimethylazetidine-1-carboxylate is sourced from PubChem (CID 138551812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).