tert-butyl N-[(4-chlorophenyl)-[1-[2-(dimethylamino)ethyl]-5-fluoro-6-(1H-pyrazol-4-yl)benzimidazol-2-yl]methyl]carbamate

C26H30ClFN6O2 — CID 58164253

IUPACtert-butyl N-[(4-chlorophenyl)-[1-[2-(dimethylamino)ethyl]-5-fluoro-6-(1H-pyrazol-4-yl)benzimidazol-2-yl]methyl]carbamate
SMILESCN(C)CCn1c(C(NC(=O)OC(C)(C)C)c2ccc(Cl)cc2)nc2cc(F)c(-c3cn[nH]c3)cc21
InChIInChI=1S/C26H30ClFN6O2/c1-26(2,3)36-25(35)32-23(16-6-8-18(27)9-7-16)24-31-21-13-20(28)19(17-14-29-30-15-17)12-22(21)34(24)11-10-33(4)5/h6-9,12-15,23H,10-11H2,1-5H3,(H,29,30)(H,32,35)
InChIKeyZCFZLIJKMJWTQG-UHFFFAOYSA-N
MW513.02 g/mol
LogP5.39
Rot. Bonds7

About tert-butyl N-[(4-chlorophenyl)-[1-[2-(dimethylamino)ethyl]-5-fluoro-6-(1H-pyrazol-4-yl)benzimidazol-2-yl]methyl]carbamate

tert-butyl N-[(4-chlorophenyl)-[1-[2-(dimethylamino)ethyl]-5-fluoro-6-(1H-pyrazol-4-yl)benzimidazol-2-yl]methyl]carbamate (PubChem CID 58164253) has the molecular formula C26H30ClFN6O2 and a molecular weight of 513.02 g/mol. Its IUPAC name is tert-butyl N-[(4-chlorophenyl)-[1-[2-(dimethylamino)ethyl]-5-fluoro-6-(1H-pyrazol-4-yl)benzimidazol-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4-chlorophenyl)-[1-[2-(dimethylamino)ethyl]-5-fluoro-6-(1H-pyrazol-4-yl)benzimidazol-2-yl]methyl]carbamate
PubChem CID58164253
Molecular FormulaC26H30ClFN6O2
Molecular Weight513.02 g/mol
Exact Mass512.21
IUPAC Nametert-butyl N-[(4-chlorophenyl)-[1-[2-(dimethylamino)ethyl]-5-fluoro-6-(1H-pyrazol-4-yl)benzimidazol-2-yl]methyl]carbamate
SMILESCN(C)CCn1c(C(NC(=O)OC(C)(C)C)c2ccc(Cl)cc2)nc2cc(F)c(-c3cn[nH]c3)cc21
InChIInChI=1S/C26H30ClFN6O2/c1-26(2,3)36-25(35)32-23(16-6-8-18(27)9-7-16)24-31-21-13-20(28)19(17-14-29-30-15-17)12-22(21)34(24)11-10-33(4)5/h6-9,12-15,23H,10-11H2,1-5H3,(H,29,30)(H,32,35)
InChIKeyZCFZLIJKMJWTQG-UHFFFAOYSA-N
XLogP5.39
TPSA88.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.02
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4-chlorophenyl)-[1-[2-(dimethylamino)ethyl]-5-fluoro-6-(1H-pyrazol-4-yl)benzimidazol-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[(4-chlorophenyl)-[1-[2-(dimethylamino)ethyl]-5-fluoro-6-(1H-pyrazol-4-yl)benzimidazol-2-yl]methyl]carbamate (CID 58164253) is tert-butyl N-[(4-chlorophenyl)-[1-[2-(dimethylamino)ethyl]-5-fluoro-6-(1H-pyrazol-4-yl)benzimidazol-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(4-chlorophenyl)-[1-[2-(dimethylamino)ethyl]-5-fluoro-6-(1H-pyrazol-4-yl)benzimidazol-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[(4-chlorophenyl)-[1-[2-(dimethylamino)ethyl]-5-fluoro-6-(1H-pyrazol-4-yl)benzimidazol-2-yl]methyl]carbamate is CN(C)CCn1c(C(NC(=O)OC(C)(C)C)c2ccc(Cl)cc2)nc2cc(F)c(-c3cn[nH]c3)cc21.
What is the InChIKey of tert-butyl N-[(4-chlorophenyl)-[1-[2-(dimethylamino)ethyl]-5-fluoro-6-(1H-pyrazol-4-yl)benzimidazol-2-yl]methyl]carbamate?
The InChIKey is ZCFZLIJKMJWTQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClFN6O2/c1-26(2,3)36-25(35)32-23(16-6-8-18(27)9-7-16)24-31-21-13-20(28)19(17-14-29-30-15-17)12-22(21)34(24)11-10-33(4)5/h6-9,12-15,23H,10-11H2,1-5H3,(H,29,30)(H,32,35).
What are the key properties of tert-butyl N-[(4-chlorophenyl)-[1-[2-(dimethylamino)ethyl]-5-fluoro-6-(1H-pyrazol-4-yl)benzimidazol-2-yl]methyl]carbamate?
tert-butyl N-[(4-chlorophenyl)-[1-[2-(dimethylamino)ethyl]-5-fluoro-6-(1H-pyrazol-4-yl)benzimidazol-2-yl]methyl]carbamate has a molecular weight of 513.02 g/mol, XLogP of 5.39, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4-chlorophenyl)-[1-[2-(dimethylamino)ethyl]-5-fluoro-6-(1H-pyrazol-4-yl)benzimidazol-2-yl]methyl]carbamate is sourced from PubChem (CID 58164253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).