4-amino-N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-1H-pyrrole-2-carboxamide

C13H9F2N5O3 — CID 72721014

IUPAC4-amino-N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-1H-pyrrole-2-carboxamide
SMILESNc1c[nH]c(C(=O)Nc2nc3cc4c(cc3[nH]2)OC(F)(F)O4)c1
InChIInChI=1S/C13H9F2N5O3/c14-13(15)22-9-2-6-7(3-10(9)23-13)19-12(18-6)20-11(21)8-1-5(16)4-17-8/h1-4,17H,16H2,(H2,18,19,20,21)
InChIKeyWVWPHZFEFWMTJY-UHFFFAOYSA-N
MW321.24 g/mol
LogP2.05
Rot. Bonds2

About 4-amino-N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-1H-pyrrole-2-carboxamide

4-amino-N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-1H-pyrrole-2-carboxamide (PubChem CID 72721014) has the molecular formula C13H9F2N5O3 and a molecular weight of 321.24 g/mol. Its IUPAC name is 4-amino-N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-amino-N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-1H-pyrrole-2-carboxamide
PubChem CID72721014
Molecular FormulaC13H9F2N5O3
Molecular Weight321.24 g/mol
Exact Mass321.07
IUPAC Name4-amino-N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-1H-pyrrole-2-carboxamide
SMILESNc1c[nH]c(C(=O)Nc2nc3cc4c(cc3[nH]2)OC(F)(F)O4)c1
InChIInChI=1S/C13H9F2N5O3/c14-13(15)22-9-2-6-7(3-10(9)23-13)19-12(18-6)20-11(21)8-1-5(16)4-17-8/h1-4,17H,16H2,(H2,18,19,20,21)
InChIKeyWVWPHZFEFWMTJY-UHFFFAOYSA-N
XLogP2.05
TPSA118.05 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.24
LogP ≤ 52.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-amino-N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-1H-pyrrole-2-carboxamide (CID 72721014) is 4-amino-N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-amino-N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-amino-N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-1H-pyrrole-2-carboxamide is Nc1c[nH]c(C(=O)Nc2nc3cc4c(cc3[nH]2)OC(F)(F)O4)c1.
What is the InChIKey of 4-amino-N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-1H-pyrrole-2-carboxamide?
The InChIKey is WVWPHZFEFWMTJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F2N5O3/c14-13(15)22-9-2-6-7(3-10(9)23-13)19-12(18-6)20-11(21)8-1-5(16)4-17-8/h1-4,17H,16H2,(H2,18,19,20,21).
What are the key properties of 4-amino-N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-1H-pyrrole-2-carboxamide?
4-amino-N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-1H-pyrrole-2-carboxamide has a molecular weight of 321.24 g/mol, XLogP of 2.05, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 72721014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).