(E)-6-[1-[[4-(2,2-dimethylpropyl)-6-fluoro-1-methylbenzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhex-2-enamide

C27H35FN4O2 — CID 170072239

IUPAC(E)-6-[1-[[4-(2,2-dimethylpropyl)-6-fluoro-1-methylbenzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhex-2-enamide
SMILESCN(C)C(=O)/C=C/CCCc1cccn(Cc2nc3c(CC(C)(C)C)cc(F)cc3n2C)c1=O
InChIInChI=1S/C27H35FN4O2/c1-27(2,3)17-20-15-21(28)16-22-25(20)29-23(31(22)6)18-32-14-10-12-19(26(32)34)11-8-7-9-13-24(33)30(4)5/h9-10,12-16H,7-8,11,17-18H2,1-6H3/b13-9+
InChIKeyUGRYQFRLXRFRKH-UKTHLTGXSA-N
MW466.60 g/mol
LogP4.48
Rot. Bonds8

About (E)-6-[1-[[4-(2,2-dimethylpropyl)-6-fluoro-1-methylbenzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhex-2-enamide

(E)-6-[1-[[4-(2,2-dimethylpropyl)-6-fluoro-1-methylbenzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhex-2-enamide (PubChem CID 170072239) has the molecular formula C27H35FN4O2 and a molecular weight of 466.60 g/mol. Its IUPAC name is (E)-6-[1-[[4-(2,2-dimethylpropyl)-6-fluoro-1-methylbenzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhex-2-enamide.

Molecular Properties

Compound Name(E)-6-[1-[[4-(2,2-dimethylpropyl)-6-fluoro-1-methylbenzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhex-2-enamide
PubChem CID170072239
Molecular FormulaC27H35FN4O2
Molecular Weight466.60 g/mol
Exact Mass466.27
IUPAC Name(E)-6-[1-[[4-(2,2-dimethylpropyl)-6-fluoro-1-methylbenzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhex-2-enamide
SMILESCN(C)C(=O)/C=C/CCCc1cccn(Cc2nc3c(CC(C)(C)C)cc(F)cc3n2C)c1=O
InChIInChI=1S/C27H35FN4O2/c1-27(2,3)17-20-15-21(28)16-22-25(20)29-23(31(22)6)18-32-14-10-12-19(26(32)34)11-8-7-9-13-24(33)30(4)5/h9-10,12-16H,7-8,11,17-18H2,1-6H3/b13-9+
InChIKeyUGRYQFRLXRFRKH-UKTHLTGXSA-N
XLogP4.48
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.60
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-6-[1-[[4-(2,2-dimethylpropyl)-6-fluoro-1-methylbenzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhex-2-enamide?
The IUPAC name of (E)-6-[1-[[4-(2,2-dimethylpropyl)-6-fluoro-1-methylbenzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhex-2-enamide (CID 170072239) is (E)-6-[1-[[4-(2,2-dimethylpropyl)-6-fluoro-1-methylbenzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhex-2-enamide.
What is the SMILES notation for (E)-6-[1-[[4-(2,2-dimethylpropyl)-6-fluoro-1-methylbenzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhex-2-enamide?
The canonical SMILES for (E)-6-[1-[[4-(2,2-dimethylpropyl)-6-fluoro-1-methylbenzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhex-2-enamide is CN(C)C(=O)/C=C/CCCc1cccn(Cc2nc3c(CC(C)(C)C)cc(F)cc3n2C)c1=O.
What is the InChIKey of (E)-6-[1-[[4-(2,2-dimethylpropyl)-6-fluoro-1-methylbenzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhex-2-enamide?
The InChIKey is UGRYQFRLXRFRKH-UKTHLTGXSA-N. The full InChI is InChI=1S/C27H35FN4O2/c1-27(2,3)17-20-15-21(28)16-22-25(20)29-23(31(22)6)18-32-14-10-12-19(26(32)34)11-8-7-9-13-24(33)30(4)5/h9-10,12-16H,7-8,11,17-18H2,1-6H3/b13-9+.
What are the key properties of (E)-6-[1-[[4-(2,2-dimethylpropyl)-6-fluoro-1-methylbenzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhex-2-enamide?
(E)-6-[1-[[4-(2,2-dimethylpropyl)-6-fluoro-1-methylbenzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhex-2-enamide has a molecular weight of 466.60 g/mol, XLogP of 4.48, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-[1-[[4-(2,2-dimethylpropyl)-6-fluoro-1-methylbenzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhex-2-enamide is sourced from PubChem (CID 170072239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).