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

C22H22N6O2S — CID 135501849

IUPACN-[5-(5-ethyl-7,7-dimethyl-6-oxo-1H-pyrrolo[2,3-f]benzimidazol-2-yl)-1H-pyrazol-4-yl]-5-methylthiophene-2-carboxamide
SMILESCCN1C(=O)C(C)(C)c2cc3[nH]c(-c4[nH]ncc4NC(=O)c4ccc(C)s4)nc3cc21
InChIInChI=1S/C22H22N6O2S/c1-5-28-16-9-14-13(8-12(16)22(3,4)21(28)30)24-19(25-14)18-15(10-23-27-18)26-20(29)17-7-6-11(2)31-17/h6-10H,5H2,1-4H3,(H,23,27)(H,24,25)(H,26,29)
InChIKeyXNCXAHQEZNYPNJ-UHFFFAOYSA-N
MW434.53 g/mol
LogP4.22
Rot. Bonds4

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

N-[5-(5-ethyl-7,7-dimethyl-6-oxo-1H-pyrrolo[2,3-f]benzimidazol-2-yl)-1H-pyrazol-4-yl]-5-methylthiophene-2-carboxamide (PubChem CID 135501849) has the molecular formula C22H22N6O2S and a molecular weight of 434.53 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]-5-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[5-(5-ethyl-7,7-dimethyl-6-oxo-1H-pyrrolo[2,3-f]benzimidazol-2-yl)-1H-pyrazol-4-yl]-5-methylthiophene-2-carboxamide
PubChem CID135501849
Molecular FormulaC22H22N6O2S
Molecular Weight434.53 g/mol
Exact Mass434.15
IUPAC NameN-[5-(5-ethyl-7,7-dimethyl-6-oxo-1H-pyrrolo[2,3-f]benzimidazol-2-yl)-1H-pyrazol-4-yl]-5-methylthiophene-2-carboxamide
SMILESCCN1C(=O)C(C)(C)c2cc3[nH]c(-c4[nH]ncc4NC(=O)c4ccc(C)s4)nc3cc21
InChIInChI=1S/C22H22N6O2S/c1-5-28-16-9-14-13(8-12(16)22(3,4)21(28)30)24-19(25-14)18-15(10-23-27-18)26-20(29)17-7-6-11(2)31-17/h6-10H,5H2,1-4H3,(H,23,27)(H,24,25)(H,26,29)
InChIKeyXNCXAHQEZNYPNJ-UHFFFAOYSA-N
XLogP4.22
TPSA106.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[5-(5-ethyl-7,7-dimethyl-6-oxo-1H-pyrrolo[2,3-f]benzimidazol-2-yl)-1H-pyrazol-4-yl]-5-methylthiophene-2-carboxamide with MolForge

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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]-5-methylthiophene-2-carboxamide?
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]-5-methylthiophene-2-carboxamide (CID 135501849) is N-[5-(5-ethyl-7,7-dimethyl-6-oxo-1H-pyrrolo[2,3-f]benzimidazol-2-yl)-1H-pyrazol-4-yl]-5-methylthiophene-2-carboxamide.
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]-5-methylthiophene-2-carboxamide?
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]-5-methylthiophene-2-carboxamide is CCN1C(=O)C(C)(C)c2cc3[nH]c(-c4[nH]ncc4NC(=O)c4ccc(C)s4)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]-5-methylthiophene-2-carboxamide?
The InChIKey is XNCXAHQEZNYPNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O2S/c1-5-28-16-9-14-13(8-12(16)22(3,4)21(28)30)24-19(25-14)18-15(10-23-27-18)26-20(29)17-7-6-11(2)31-17/h6-10H,5H2,1-4H3,(H,23,27)(H,24,25)(H,26,29).
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]-5-methylthiophene-2-carboxamide?
N-[5-(5-ethyl-7,7-dimethyl-6-oxo-1H-pyrrolo[2,3-f]benzimidazol-2-yl)-1H-pyrazol-4-yl]-5-methylthiophene-2-carboxamide has a molecular weight of 434.53 g/mol, XLogP of 4.22, 4 rotatable bonds, 3 hydrogen bond donors, and 5 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]-5-methylthiophene-2-carboxamide is sourced from PubChem (CID 135501849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).