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

C21H26N6O2 — CID 135501813

IUPACN-[5-(5-ethyl-7,7-dimethyl-6-oxo-1H-pyrrolo[2,3-f]benzimidazol-2-yl)-1H-pyrazol-4-yl]-3-methylbutanamide
SMILESCCN1C(=O)C(C)(C)c2cc3[nH]c(-c4[nH]ncc4NC(=O)CC(C)C)nc3cc21
InChIInChI=1S/C21H26N6O2/c1-6-27-16-9-14-13(8-12(16)21(4,5)20(27)29)24-19(25-14)18-15(10-22-26-18)23-17(28)7-11(2)3/h8-11H,6-7H2,1-5H3,(H,22,26)(H,23,28)(H,24,25)
InChIKeyMMWWHIVTVQBJIF-UHFFFAOYSA-N
MW394.48 g/mol
LogP3.58
Rot. Bonds5

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

N-[5-(5-ethyl-7,7-dimethyl-6-oxo-1H-pyrrolo[2,3-f]benzimidazol-2-yl)-1H-pyrazol-4-yl]-3-methylbutanamide (PubChem CID 135501813) has the molecular formula C21H26N6O2 and a molecular weight of 394.48 g/mol. Its IUPAC name is N-[5-(5-ethyl-7,7-dimethyl-6-oxo-1H-pyrrolo[2,3-f]benzimidazol-2-yl)-1H-pyrazol-4-yl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[5-(5-ethyl-7,7-dimethyl-6-oxo-1H-pyrrolo[2,3-f]benzimidazol-2-yl)-1H-pyrazol-4-yl]-3-methylbutanamide
PubChem CID135501813
Molecular FormulaC21H26N6O2
Molecular Weight394.48 g/mol
Exact Mass394.21
IUPAC NameN-[5-(5-ethyl-7,7-dimethyl-6-oxo-1H-pyrrolo[2,3-f]benzimidazol-2-yl)-1H-pyrazol-4-yl]-3-methylbutanamide
SMILESCCN1C(=O)C(C)(C)c2cc3[nH]c(-c4[nH]ncc4NC(=O)CC(C)C)nc3cc21
InChIInChI=1S/C21H26N6O2/c1-6-27-16-9-14-13(8-12(16)21(4,5)20(27)29)24-19(25-14)18-15(10-22-26-18)23-17(28)7-11(2)3/h8-11H,6-7H2,1-5H3,(H,22,26)(H,23,28)(H,24,25)
InChIKeyMMWWHIVTVQBJIF-UHFFFAOYSA-N
XLogP3.58
TPSA106.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[5-(5-ethyl-7,7-dimethyl-6-oxo-1H-pyrrolo[2,3-f]benzimidazol-2-yl)-1H-pyrazol-4-yl]-3-methylbutanamide?
The IUPAC name of N-[5-(5-ethyl-7,7-dimethyl-6-oxo-1H-pyrrolo[2,3-f]benzimidazol-2-yl)-1H-pyrazol-4-yl]-3-methylbutanamide (CID 135501813) is N-[5-(5-ethyl-7,7-dimethyl-6-oxo-1H-pyrrolo[2,3-f]benzimidazol-2-yl)-1H-pyrazol-4-yl]-3-methylbutanamide.
What is the SMILES notation for N-[5-(5-ethyl-7,7-dimethyl-6-oxo-1H-pyrrolo[2,3-f]benzimidazol-2-yl)-1H-pyrazol-4-yl]-3-methylbutanamide?
The canonical SMILES for N-[5-(5-ethyl-7,7-dimethyl-6-oxo-1H-pyrrolo[2,3-f]benzimidazol-2-yl)-1H-pyrazol-4-yl]-3-methylbutanamide is CCN1C(=O)C(C)(C)c2cc3[nH]c(-c4[nH]ncc4NC(=O)CC(C)C)nc3cc21.
What is the InChIKey of N-[5-(5-ethyl-7,7-dimethyl-6-oxo-1H-pyrrolo[2,3-f]benzimidazol-2-yl)-1H-pyrazol-4-yl]-3-methylbutanamide?
The InChIKey is MMWWHIVTVQBJIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O2/c1-6-27-16-9-14-13(8-12(16)21(4,5)20(27)29)24-19(25-14)18-15(10-22-26-18)23-17(28)7-11(2)3/h8-11H,6-7H2,1-5H3,(H,22,26)(H,23,28)(H,24,25).
What are the key properties of N-[5-(5-ethyl-7,7-dimethyl-6-oxo-1H-pyrrolo[2,3-f]benzimidazol-2-yl)-1H-pyrazol-4-yl]-3-methylbutanamide?
N-[5-(5-ethyl-7,7-dimethyl-6-oxo-1H-pyrrolo[2,3-f]benzimidazol-2-yl)-1H-pyrazol-4-yl]-3-methylbutanamide has a molecular weight of 394.48 g/mol, XLogP of 3.58, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(5-ethyl-7,7-dimethyl-6-oxo-1H-pyrrolo[2,3-f]benzimidazol-2-yl)-1H-pyrazol-4-yl]-3-methylbutanamide is sourced from PubChem (CID 135501813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).