[(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] 2-methylazetidine-1-carboxylate

C33H36ClF2N9O3 — CID 138551814

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] 2-methylazetidine-1-carboxylate
SMILESCC1CCN1C(=O)OC[C@H](c1ccc(Cl)c(-c2ncn[nH]2)c1)N1C(=O)[C@@](CC(C)(C)C)(c2ccc(-c3cnn(C(F)F)c3)cc2)N=C1N
InChIInChI=1S/C33H36ClF2N9O3/c1-19-11-12-43(19)31(47)48-16-26(21-7-10-25(34)24(13-21)27-38-18-39-42-27)45-28(46)33(41-30(45)37,17-32(2,3)4)23-8-5-20(6-9-23)22-14-40-44(15-22)29(35)36/h5-10,13-15,18-19,26,29H,11-12,16-17H2,1-4H3,(H2,37,41)(H,38,39,42)/t19?,26-,33-/m1/s1
InChIKeyYODDPOMYGPZKCU-BPCLPKQXSA-N
MW680.16 g/mol
LogP6.14
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] 2-methylazetidine-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] 2-methylazetidine-1-carboxylate (PubChem CID 138551814) has the molecular formula C33H36ClF2N9O3 and a molecular weight of 680.16 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] 2-methylazetidine-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] 2-methylazetidine-1-carboxylate
PubChem CID138551814
Molecular FormulaC33H36ClF2N9O3
Molecular Weight680.16 g/mol
Exact Mass679.26
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] 2-methylazetidine-1-carboxylate
SMILESCC1CCN1C(=O)OC[C@H](c1ccc(Cl)c(-c2ncn[nH]2)c1)N1C(=O)[C@@](CC(C)(C)C)(c2ccc(-c3cnn(C(F)F)c3)cc2)N=C1N
InChIInChI=1S/C33H36ClF2N9O3/c1-19-11-12-43(19)31(47)48-16-26(21-7-10-25(34)24(13-21)27-38-18-39-42-27)45-28(46)33(41-30(45)37,17-32(2,3)4)23-8-5-20(6-9-23)22-14-40-44(15-22)29(35)36/h5-10,13-15,18-19,26,29H,11-12,16-17H2,1-4H3,(H2,37,41)(H,38,39,42)/t19?,26-,33-/m1/s1
InChIKeyYODDPOMYGPZKCU-BPCLPKQXSA-N
XLogP6.14
TPSA147.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.16
LogP ≤ 56.14
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] 2-methylazetidine-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] 2-methylazetidine-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] 2-methylazetidine-1-carboxylate (CID 138551814) 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] 2-methylazetidine-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] 2-methylazetidine-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] 2-methylazetidine-1-carboxylate is CC1CCN1C(=O)OC[C@H](c1ccc(Cl)c(-c2ncn[nH]2)c1)N1C(=O)[C@@](CC(C)(C)C)(c2ccc(-c3cnn(C(F)F)c3)cc2)N=C1N.
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] 2-methylazetidine-1-carboxylate?
The InChIKey is YODDPOMYGPZKCU-BPCLPKQXSA-N. The full InChI is InChI=1S/C33H36ClF2N9O3/c1-19-11-12-43(19)31(47)48-16-26(21-7-10-25(34)24(13-21)27-38-18-39-42-27)45-28(46)33(41-30(45)37,17-32(2,3)4)23-8-5-20(6-9-23)22-14-40-44(15-22)29(35)36/h5-10,13-15,18-19,26,29H,11-12,16-17H2,1-4H3,(H2,37,41)(H,38,39,42)/t19?,26-,33-/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] 2-methylazetidine-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] 2-methylazetidine-1-carboxylate has a molecular weight of 680.16 g/mol, XLogP of 6.14, 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] 2-methylazetidine-1-carboxylate is sourced from PubChem (CID 138551814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).