tert-butyl 4-(2,2-dimethylbutyl)-2-[2-[4-(5-fluoro-2-pyridinyl)phenyl]-1-(methoxycarbonylamino)ethyl]imidazole-1-carboxylate

C29H37FN4O4 — CID 66705856

IUPACtert-butyl 4-(2,2-dimethylbutyl)-2-[2-[4-(5-fluoro-2-pyridinyl)phenyl]-1-(methoxycarbonylamino)ethyl]imidazole-1-carboxylate
SMILESCCC(C)(C)Cc1cn(C(=O)OC(C)(C)C)c(C(Cc2ccc(-c3ccc(F)cn3)cc2)NC(=O)OC)n1
InChIInChI=1S/C29H37FN4O4/c1-8-29(5,6)16-22-18-34(27(36)38-28(2,3)4)25(32-22)24(33-26(35)37-7)15-19-9-11-20(12-10-19)23-14-13-21(30)17-31-23/h9-14,17-18,24H,8,15-16H2,1-7H3,(H,33,35)
InChIKeyIXCPEHSSFVIQOT-UHFFFAOYSA-N
MW524.64 g/mol
LogP6.49
Rot. Bonds8

About tert-butyl 4-(2,2-dimethylbutyl)-2-[2-[4-(5-fluoro-2-pyridinyl)phenyl]-1-(methoxycarbonylamino)ethyl]imidazole-1-carboxylate

tert-butyl 4-(2,2-dimethylbutyl)-2-[2-[4-(5-fluoro-2-pyridinyl)phenyl]-1-(methoxycarbonylamino)ethyl]imidazole-1-carboxylate (PubChem CID 66705856) has the molecular formula C29H37FN4O4 and a molecular weight of 524.64 g/mol. Its IUPAC name is tert-butyl 4-(2,2-dimethylbutyl)-2-[2-[4-(5-fluoro-2-pyridinyl)phenyl]-1-(methoxycarbonylamino)ethyl]imidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2,2-dimethylbutyl)-2-[2-[4-(5-fluoro-2-pyridinyl)phenyl]-1-(methoxycarbonylamino)ethyl]imidazole-1-carboxylate
PubChem CID66705856
Molecular FormulaC29H37FN4O4
Molecular Weight524.64 g/mol
Exact Mass524.28
IUPAC Nametert-butyl 4-(2,2-dimethylbutyl)-2-[2-[4-(5-fluoro-2-pyridinyl)phenyl]-1-(methoxycarbonylamino)ethyl]imidazole-1-carboxylate
SMILESCCC(C)(C)Cc1cn(C(=O)OC(C)(C)C)c(C(Cc2ccc(-c3ccc(F)cn3)cc2)NC(=O)OC)n1
InChIInChI=1S/C29H37FN4O4/c1-8-29(5,6)16-22-18-34(27(36)38-28(2,3)4)25(32-22)24(33-26(35)37-7)15-19-9-11-20(12-10-19)23-14-13-21(30)17-31-23/h9-14,17-18,24H,8,15-16H2,1-7H3,(H,33,35)
InChIKeyIXCPEHSSFVIQOT-UHFFFAOYSA-N
XLogP6.49
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.64
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2,2-dimethylbutyl)-2-[2-[4-(5-fluoro-2-pyridinyl)phenyl]-1-(methoxycarbonylamino)ethyl]imidazole-1-carboxylate?
The IUPAC name of tert-butyl 4-(2,2-dimethylbutyl)-2-[2-[4-(5-fluoro-2-pyridinyl)phenyl]-1-(methoxycarbonylamino)ethyl]imidazole-1-carboxylate (CID 66705856) is tert-butyl 4-(2,2-dimethylbutyl)-2-[2-[4-(5-fluoro-2-pyridinyl)phenyl]-1-(methoxycarbonylamino)ethyl]imidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2,2-dimethylbutyl)-2-[2-[4-(5-fluoro-2-pyridinyl)phenyl]-1-(methoxycarbonylamino)ethyl]imidazole-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2,2-dimethylbutyl)-2-[2-[4-(5-fluoro-2-pyridinyl)phenyl]-1-(methoxycarbonylamino)ethyl]imidazole-1-carboxylate is CCC(C)(C)Cc1cn(C(=O)OC(C)(C)C)c(C(Cc2ccc(-c3ccc(F)cn3)cc2)NC(=O)OC)n1.
What is the InChIKey of tert-butyl 4-(2,2-dimethylbutyl)-2-[2-[4-(5-fluoro-2-pyridinyl)phenyl]-1-(methoxycarbonylamino)ethyl]imidazole-1-carboxylate?
The InChIKey is IXCPEHSSFVIQOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37FN4O4/c1-8-29(5,6)16-22-18-34(27(36)38-28(2,3)4)25(32-22)24(33-26(35)37-7)15-19-9-11-20(12-10-19)23-14-13-21(30)17-31-23/h9-14,17-18,24H,8,15-16H2,1-7H3,(H,33,35).
What are the key properties of tert-butyl 4-(2,2-dimethylbutyl)-2-[2-[4-(5-fluoro-2-pyridinyl)phenyl]-1-(methoxycarbonylamino)ethyl]imidazole-1-carboxylate?
tert-butyl 4-(2,2-dimethylbutyl)-2-[2-[4-(5-fluoro-2-pyridinyl)phenyl]-1-(methoxycarbonylamino)ethyl]imidazole-1-carboxylate has a molecular weight of 524.64 g/mol, XLogP of 6.49, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2,2-dimethylbutyl)-2-[2-[4-(5-fluoro-2-pyridinyl)phenyl]-1-(methoxycarbonylamino)ethyl]imidazole-1-carboxylate is sourced from PubChem (CID 66705856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).