N-[7,7-dimethyl-6-oxo-5-(4,4,4-trifluorobutyl)-1H-pyrrolo[2,3-f]benzimidazol-2-yl]benzamide

C22H21F3N4O2 — CID 59300933

IUPACN-[7,7-dimethyl-6-oxo-5-(4,4,4-trifluorobutyl)-1H-pyrrolo[2,3-f]benzimidazol-2-yl]benzamide
SMILESCC1(C)C(=O)N(CCCC(F)(F)F)c2cc3nc(NC(=O)c4ccccc4)[nH]c3cc21
InChIInChI=1S/C22H21F3N4O2/c1-21(2)14-11-15-16(12-17(14)29(19(21)31)10-6-9-22(23,24)25)27-20(26-15)28-18(30)13-7-4-3-5-8-13/h3-5,7-8,11-12H,6,9-10H2,1-2H3,(H2,26,27,28,30)
InChIKeyHLEOUSUSINUOAM-UHFFFAOYSA-N
MW430.43 g/mol
LogP4.78
Rot. Bonds5

About N-[7,7-dimethyl-6-oxo-5-(4,4,4-trifluorobutyl)-1H-pyrrolo[2,3-f]benzimidazol-2-yl]benzamide

N-[7,7-dimethyl-6-oxo-5-(4,4,4-trifluorobutyl)-1H-pyrrolo[2,3-f]benzimidazol-2-yl]benzamide (PubChem CID 59300933) has the molecular formula C22H21F3N4O2 and a molecular weight of 430.43 g/mol. Its IUPAC name is N-[7,7-dimethyl-6-oxo-5-(4,4,4-trifluorobutyl)-1H-pyrrolo[2,3-f]benzimidazol-2-yl]benzamide.

Molecular Properties

Compound NameN-[7,7-dimethyl-6-oxo-5-(4,4,4-trifluorobutyl)-1H-pyrrolo[2,3-f]benzimidazol-2-yl]benzamide
PubChem CID59300933
Molecular FormulaC22H21F3N4O2
Molecular Weight430.43 g/mol
Exact Mass430.16
IUPAC NameN-[7,7-dimethyl-6-oxo-5-(4,4,4-trifluorobutyl)-1H-pyrrolo[2,3-f]benzimidazol-2-yl]benzamide
SMILESCC1(C)C(=O)N(CCCC(F)(F)F)c2cc3nc(NC(=O)c4ccccc4)[nH]c3cc21
InChIInChI=1S/C22H21F3N4O2/c1-21(2)14-11-15-16(12-17(14)29(19(21)31)10-6-9-22(23,24)25)27-20(26-15)28-18(30)13-7-4-3-5-8-13/h3-5,7-8,11-12H,6,9-10H2,1-2H3,(H2,26,27,28,30)
InChIKeyHLEOUSUSINUOAM-UHFFFAOYSA-N
XLogP4.78
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.43
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[7,7-dimethyl-6-oxo-5-(2-oxobutyl)-1H-pyrrolo[2,3-f]benzimidazol-2-yl]benzamide
CID 59300947
pyridin-2-ylmethyl N-(7,7-dimethyl-6-oxo-5-pentyl-1H-pyrrolo[2,3-f]benzimidazol-2-yl)carbamate
CID 59300737
2-methylpropyl N-(7,7-dimethyl-6-oxo-5-pentyl-1H-pyrrolo[2,3-f]benzimidazol-2-yl)carbamate
CID 59300740
N-(7,7-dimethyl-6-oxo-5-pentyl-1-propan-2-ylpyrrolo[2,3-f]benzimidazol-2-yl)benzamide
CID 59300814
N-[7,7-dimethyl-6-oxo-5-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1H-pyrrolo[2,3-f]benzimidazol-2-yl]-2-methylbenzamide
CID 59300767
methyl N-(5,7,7-trimethyl-6-oxo-1H-pyrrolo[2,3-f]benzimidazol-2-yl)carbamate
CID 59300986
N-(5-tert-butyl-6-methyl-1H-benzimidazol-2-yl)benzamide
CID 143135968
N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)benzamide
CID 72721823
N-(6-dodecoxy-1H-benzimidazol-2-yl)benzamide
CID 57099013
7,7-dimethyl-2-(2-phenylethyl)-5-propyl-1H-pyrrolo[2,3-f]benzimidazol-6-one
CID 70891665
5-ethyl-7,7-dimethyl-2-pyridin-2-yl-1H-pyrrolo[2,3-f]benzimidazol-6-one
CID 70422686
5-benzyl-7,7-dimethyl-2-pyridin-2-yl-1H-pyrrolo[2,3-f]benzimidazol-6-one
CID 70421259

Frequently Asked Questions

What is the IUPAC name of N-[7,7-dimethyl-6-oxo-5-(4,4,4-trifluorobutyl)-1H-pyrrolo[2,3-f]benzimidazol-2-yl]benzamide?
The IUPAC name of N-[7,7-dimethyl-6-oxo-5-(4,4,4-trifluorobutyl)-1H-pyrrolo[2,3-f]benzimidazol-2-yl]benzamide (CID 59300933) is N-[7,7-dimethyl-6-oxo-5-(4,4,4-trifluorobutyl)-1H-pyrrolo[2,3-f]benzimidazol-2-yl]benzamide.
What is the SMILES notation for N-[7,7-dimethyl-6-oxo-5-(4,4,4-trifluorobutyl)-1H-pyrrolo[2,3-f]benzimidazol-2-yl]benzamide?
The canonical SMILES for N-[7,7-dimethyl-6-oxo-5-(4,4,4-trifluorobutyl)-1H-pyrrolo[2,3-f]benzimidazol-2-yl]benzamide is CC1(C)C(=O)N(CCCC(F)(F)F)c2cc3nc(NC(=O)c4ccccc4)[nH]c3cc21.
What is the InChIKey of N-[7,7-dimethyl-6-oxo-5-(4,4,4-trifluorobutyl)-1H-pyrrolo[2,3-f]benzimidazol-2-yl]benzamide?
The InChIKey is HLEOUSUSINUOAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O2/c1-21(2)14-11-15-16(12-17(14)29(19(21)31)10-6-9-22(23,24)25)27-20(26-15)28-18(30)13-7-4-3-5-8-13/h3-5,7-8,11-12H,6,9-10H2,1-2H3,(H2,26,27,28,30).
What are the key properties of N-[7,7-dimethyl-6-oxo-5-(4,4,4-trifluorobutyl)-1H-pyrrolo[2,3-f]benzimidazol-2-yl]benzamide?
N-[7,7-dimethyl-6-oxo-5-(4,4,4-trifluorobutyl)-1H-pyrrolo[2,3-f]benzimidazol-2-yl]benzamide has a molecular weight of 430.43 g/mol, XLogP of 4.78, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7,7-dimethyl-6-oxo-5-(4,4,4-trifluorobutyl)-1H-pyrrolo[2,3-f]benzimidazol-2-yl]benzamide is sourced from PubChem (CID 59300933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).