tert-butyl 3-[2-[[(1-tert-butyl-6-cyano-4,7-difluorobenzimidazol-2-yl)-(3,3-dimethylbutanoyl)amino]methoxy]-2-oxoethyl]azetidine-1-carboxylate

C29H39F2N5O5 — CID 178166564

IUPACtert-butyl 3-[2-[[(1-tert-butyl-6-cyano-4,7-difluorobenzimidazol-2-yl)-(3,3-dimethylbutanoyl)amino]methoxy]-2-oxoethyl]azetidine-1-carboxylate
SMILESCC(C)(C)CC(=O)N(COC(=O)CC1CN(C(=O)OC(C)(C)C)C1)c1nc2c(F)cc(C#N)c(F)c2n1C(C)(C)C
InChIInChI=1S/C29H39F2N5O5/c1-27(2,3)12-20(37)35(16-40-21(38)10-17-14-34(15-17)26(39)41-29(7,8)9)25-33-23-19(30)11-18(13-32)22(31)24(23)36(25)28(4,5)6/h11,17H,10,12,14-16H2,1-9H3
InChIKeyCYAJESWWYZIFLI-UHFFFAOYSA-N
MW575.66 g/mol
LogP5.47
Rot. Bonds6

About tert-butyl 3-[2-[[(1-tert-butyl-6-cyano-4,7-difluorobenzimidazol-2-yl)-(3,3-dimethylbutanoyl)amino]methoxy]-2-oxoethyl]azetidine-1-carboxylate

tert-butyl 3-[2-[[(1-tert-butyl-6-cyano-4,7-difluorobenzimidazol-2-yl)-(3,3-dimethylbutanoyl)amino]methoxy]-2-oxoethyl]azetidine-1-carboxylate (PubChem CID 178166564) has the molecular formula C29H39F2N5O5 and a molecular weight of 575.66 g/mol. Its IUPAC name is tert-butyl 3-[2-[[(1-tert-butyl-6-cyano-4,7-difluorobenzimidazol-2-yl)-(3,3-dimethylbutanoyl)amino]methoxy]-2-oxoethyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-[[(1-tert-butyl-6-cyano-4,7-difluorobenzimidazol-2-yl)-(3,3-dimethylbutanoyl)amino]methoxy]-2-oxoethyl]azetidine-1-carboxylate
PubChem CID178166564
Molecular FormulaC29H39F2N5O5
Molecular Weight575.66 g/mol
Exact Mass575.29
IUPAC Nametert-butyl 3-[2-[[(1-tert-butyl-6-cyano-4,7-difluorobenzimidazol-2-yl)-(3,3-dimethylbutanoyl)amino]methoxy]-2-oxoethyl]azetidine-1-carboxylate
SMILESCC(C)(C)CC(=O)N(COC(=O)CC1CN(C(=O)OC(C)(C)C)C1)c1nc2c(F)cc(C#N)c(F)c2n1C(C)(C)C
InChIInChI=1S/C29H39F2N5O5/c1-27(2,3)12-20(37)35(16-40-21(38)10-17-14-34(15-17)26(39)41-29(7,8)9)25-33-23-19(30)11-18(13-32)22(31)24(23)36(25)28(4,5)6/h11,17H,10,12,14-16H2,1-9H3
InChIKeyCYAJESWWYZIFLI-UHFFFAOYSA-N
XLogP5.47
TPSA117.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.66
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[2-[[(1-tert-butyl-6-cyano-4,7-difluorobenzimidazol-2-yl)-(3,3-dimethylbutanoyl)amino]methoxy]-2-oxoethyl]azetidine-1-carboxylate with MolForge

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Related Compounds

[(1-tert-butyl-6-cyano-4,7-difluorobenzimidazol-2-yl)-propanoylamino]methyl 1-methylpiperidine-4-carboxylate
CID 178166773
[(1-tert-butyl-6-cyano-4,7-difluorobenzimidazol-2-yl)-hexanoylamino]methyl 3-morpholin-4-ylpropyl carbonate
CID 178166713
[(1-butyl-6-cyano-4,7-difluorobenzimidazol-2-yl)-(2-iodoacetyl)amino]methyl 3-[2-(dimethylamino)ethylamino]propanoate
CID 178166717
8-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]-7-fluoroquinoxaline-5-carbonitrile;tert-butyl 2-[(3S,5S)-1-(8-cyano-6-fluoroquinoxalin-5-yl)-5-methylpiperidin-3-yl]acetate
CID 157485160
tert-butyl 3-[(2-amino-6-fluorophenoxy)methyl]azetidine-1-carboxylate
CID 155289011
tert-butyl 3-(2-oxopent-4-ynyl)azetidine-1-carboxylate
CID 165464533
tert-butyl 3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]oxymethyl]azetidine-1-carboxylate
CID 146380661
tert-butyl 3-[[(8S)-2-(4-cyano-2-methylindol-1-yl)-4-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-8-yl]oxymethyl]azetidine-1-carboxylate
CID 167452286
tert-butyl 3-[(4-bromo-3,5-difluorophenoxy)methyl]azetidine-1-carboxylate
CID 142712797
tert-butyl 3-[(4-amino-2-bromo-6-fluorophenoxy)methyl]azetidine-1-carboxylate
CID 138985880
tert-butyl 3-[2-cyano-4-(trifluoromethyl)anilino]azetidine-1-carboxylate
CID 113353594
tert-butyl 3-[(6-amino-2-pyridinyl)oxymethyl]azetidine-1-carboxylate
CID 18771787

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[[(1-tert-butyl-6-cyano-4,7-difluorobenzimidazol-2-yl)-(3,3-dimethylbutanoyl)amino]methoxy]-2-oxoethyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-[[(1-tert-butyl-6-cyano-4,7-difluorobenzimidazol-2-yl)-(3,3-dimethylbutanoyl)amino]methoxy]-2-oxoethyl]azetidine-1-carboxylate (CID 178166564) is tert-butyl 3-[2-[[(1-tert-butyl-6-cyano-4,7-difluorobenzimidazol-2-yl)-(3,3-dimethylbutanoyl)amino]methoxy]-2-oxoethyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-[[(1-tert-butyl-6-cyano-4,7-difluorobenzimidazol-2-yl)-(3,3-dimethylbutanoyl)amino]methoxy]-2-oxoethyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-[[(1-tert-butyl-6-cyano-4,7-difluorobenzimidazol-2-yl)-(3,3-dimethylbutanoyl)amino]methoxy]-2-oxoethyl]azetidine-1-carboxylate is CC(C)(C)CC(=O)N(COC(=O)CC1CN(C(=O)OC(C)(C)C)C1)c1nc2c(F)cc(C#N)c(F)c2n1C(C)(C)C.
What is the InChIKey of tert-butyl 3-[2-[[(1-tert-butyl-6-cyano-4,7-difluorobenzimidazol-2-yl)-(3,3-dimethylbutanoyl)amino]methoxy]-2-oxoethyl]azetidine-1-carboxylate?
The InChIKey is CYAJESWWYZIFLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39F2N5O5/c1-27(2,3)12-20(37)35(16-40-21(38)10-17-14-34(15-17)26(39)41-29(7,8)9)25-33-23-19(30)11-18(13-32)22(31)24(23)36(25)28(4,5)6/h11,17H,10,12,14-16H2,1-9H3.
What are the key properties of tert-butyl 3-[2-[[(1-tert-butyl-6-cyano-4,7-difluorobenzimidazol-2-yl)-(3,3-dimethylbutanoyl)amino]methoxy]-2-oxoethyl]azetidine-1-carboxylate?
tert-butyl 3-[2-[[(1-tert-butyl-6-cyano-4,7-difluorobenzimidazol-2-yl)-(3,3-dimethylbutanoyl)amino]methoxy]-2-oxoethyl]azetidine-1-carboxylate has a molecular weight of 575.66 g/mol, XLogP of 5.47, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[[(1-tert-butyl-6-cyano-4,7-difluorobenzimidazol-2-yl)-(3,3-dimethylbutanoyl)amino]methoxy]-2-oxoethyl]azetidine-1-carboxylate is sourced from PubChem (CID 178166564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).