[(2S)-2-[(4R)-2-amino-4-[4-(1-cyclopropylpyrazol-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-difluoroazetidine-1-carboxylate

C34H36ClF2N9O3 — CID 138551816

IUPAC[(2S)-2-[(4R)-2-amino-4-[4-(1-cyclopropylpyrazol-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-difluoroazetidine-1-carboxylate
SMILESCC(C)(C)C[C@]1(c2ccc(-c3cnn(C4CC4)c3)cc2)N=C(N)N([C@H](COC(=O)N2CC(F)(F)C2)c2ccc(Cl)c(-c3ncn[nH]3)c2)C1=O
InChIInChI=1S/C34H36ClF2N9O3/c1-32(2,3)16-34(23-7-4-20(5-8-23)22-13-41-45(14-22)24-9-10-24)29(47)46(30(38)42-34)27(15-49-31(48)44-17-33(36,37)18-44)21-6-11-26(35)25(12-21)28-39-19-40-43-28/h4-8,11-14,19,24,27H,9-10,15-18H2,1-3H3,(H2,38,42)(H,39,40,43)/t27-,34-/m1/s1
InChIKeyLZFFMYMJKQUERJ-QRRWFCJLSA-N
MW692.17 g/mol
LogP5.94
Rot. Bonds9

About [(2S)-2-[(4R)-2-amino-4-[4-(1-cyclopropylpyrazol-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-difluoroazetidine-1-carboxylate

[(2S)-2-[(4R)-2-amino-4-[4-(1-cyclopropylpyrazol-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-difluoroazetidine-1-carboxylate (PubChem CID 138551816) has the molecular formula C34H36ClF2N9O3 and a molecular weight of 692.17 g/mol. Its IUPAC name is [(2S)-2-[(4R)-2-amino-4-[4-(1-cyclopropylpyrazol-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-difluoroazetidine-1-carboxylate.

Molecular Properties

Compound Name[(2S)-2-[(4R)-2-amino-4-[4-(1-cyclopropylpyrazol-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-difluoroazetidine-1-carboxylate
PubChem CID138551816
Molecular FormulaC34H36ClF2N9O3
Molecular Weight692.17 g/mol
Exact Mass691.26
IUPAC Name[(2S)-2-[(4R)-2-amino-4-[4-(1-cyclopropylpyrazol-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-difluoroazetidine-1-carboxylate
SMILESCC(C)(C)C[C@]1(c2ccc(-c3cnn(C4CC4)c3)cc2)N=C(N)N([C@H](COC(=O)N2CC(F)(F)C2)c2ccc(Cl)c(-c3ncn[nH]3)c2)C1=O
InChIInChI=1S/C34H36ClF2N9O3/c1-32(2,3)16-34(23-7-4-20(5-8-23)22-13-41-45(14-22)24-9-10-24)29(47)46(30(38)42-34)27(15-49-31(48)44-17-33(36,37)18-44)21-6-11-26(35)25(12-21)28-39-19-40-43-28/h4-8,11-14,19,24,27H,9-10,15-18H2,1-3H3,(H2,38,42)(H,39,40,43)/t27-,34-/m1/s1
InChIKeyLZFFMYMJKQUERJ-QRRWFCJLSA-N
XLogP5.94
TPSA147.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.17
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [(2S)-2-[(4R)-2-amino-4-[4-(1-cyclopropylpyrazol-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-difluoroazetidine-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-cyclopropylpyrazol-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-difluoroazetidine-1-carboxylate?
The IUPAC name of [(2S)-2-[(4R)-2-amino-4-[4-(1-cyclopropylpyrazol-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-difluoroazetidine-1-carboxylate (CID 138551816) is [(2S)-2-[(4R)-2-amino-4-[4-(1-cyclopropylpyrazol-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-difluoroazetidine-1-carboxylate.
What is the SMILES notation for [(2S)-2-[(4R)-2-amino-4-[4-(1-cyclopropylpyrazol-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-difluoroazetidine-1-carboxylate?
The canonical SMILES for [(2S)-2-[(4R)-2-amino-4-[4-(1-cyclopropylpyrazol-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-difluoroazetidine-1-carboxylate is CC(C)(C)C[C@]1(c2ccc(-c3cnn(C4CC4)c3)cc2)N=C(N)N([C@H](COC(=O)N2CC(F)(F)C2)c2ccc(Cl)c(-c3ncn[nH]3)c2)C1=O.
What is the InChIKey of [(2S)-2-[(4R)-2-amino-4-[4-(1-cyclopropylpyrazol-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-difluoroazetidine-1-carboxylate?
The InChIKey is LZFFMYMJKQUERJ-QRRWFCJLSA-N. The full InChI is InChI=1S/C34H36ClF2N9O3/c1-32(2,3)16-34(23-7-4-20(5-8-23)22-13-41-45(14-22)24-9-10-24)29(47)46(30(38)42-34)27(15-49-31(48)44-17-33(36,37)18-44)21-6-11-26(35)25(12-21)28-39-19-40-43-28/h4-8,11-14,19,24,27H,9-10,15-18H2,1-3H3,(H2,38,42)(H,39,40,43)/t27-,34-/m1/s1.
What are the key properties of [(2S)-2-[(4R)-2-amino-4-[4-(1-cyclopropylpyrazol-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-difluoroazetidine-1-carboxylate?
[(2S)-2-[(4R)-2-amino-4-[4-(1-cyclopropylpyrazol-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-difluoroazetidine-1-carboxylate has a molecular weight of 692.17 g/mol, XLogP of 5.94, 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-cyclopropylpyrazol-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-difluoroazetidine-1-carboxylate is sourced from PubChem (CID 138551816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).