(6-amino-2,2-difluoro-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)-(1-methylpyrrol-2-yl)methanone;2-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-1-(1-methylpyrrol-2-yl)ethanone

C29H21F4N7O6 — CID 157356613

IUPAC(6-amino-2,2-difluoro-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)-(1-methylpyrrol-2-yl)methanone;2-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-1-(1-methylpyrrol-2-yl)ethanone
SMILESCn1cccc1C(=O)Cc1nc2cc3c(cc2[nH]1)OC(F)(F)O3.Cn1cccc1C(=O)n1c(N)nc2cc3c(cc21)OC(F)(F)O3
InChIInChI=1S/C15H11F2N3O3.C14H10F2N4O3/c1-20-4-2-3-10(20)11(21)7-14-18-8-5-12-13(6-9(8)19-14)23-15(16,17)22-12;1-19-4-2-3-8(19)12(21)20-9-6-11-10(22-14(15,16)23-11)5-7(9)18-13(20)17/h2-6H,7H2,1H3,(H,18,19);2-6H,1H3,(H2,17,18)
InChIKeyBIDSQPXKMIEUQM-UHFFFAOYSA-N
MW639.52 g/mol
LogP4.62
Rot. Bonds4

About (6-amino-2,2-difluoro-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)-(1-methylpyrrol-2-yl)methanone;2-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-1-(1-methylpyrrol-2-yl)ethanone

(6-amino-2,2-difluoro-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)-(1-methylpyrrol-2-yl)methanone;2-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-1-(1-methylpyrrol-2-yl)ethanone (PubChem CID 157356613) has the molecular formula C29H21F4N7O6 and a molecular weight of 639.52 g/mol. Its IUPAC name is (6-amino-2,2-difluoro-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)-(1-methylpyrrol-2-yl)methanone;2-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-1-(1-methylpyrrol-2-yl)ethanone.

Molecular Properties

Compound Name(6-amino-2,2-difluoro-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)-(1-methylpyrrol-2-yl)methanone;2-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-1-(1-methylpyrrol-2-yl)ethanone
PubChem CID157356613
Molecular FormulaC29H21F4N7O6
Molecular Weight639.52 g/mol
Exact Mass639.15
IUPAC Name(6-amino-2,2-difluoro-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)-(1-methylpyrrol-2-yl)methanone;2-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-1-(1-methylpyrrol-2-yl)ethanone
SMILESCn1cccc1C(=O)Cc1nc2cc3c(cc2[nH]1)OC(F)(F)O3.Cn1cccc1C(=O)n1c(N)nc2cc3c(cc21)OC(F)(F)O3
InChIInChI=1S/C15H11F2N3O3.C14H10F2N4O3/c1-20-4-2-3-10(20)11(21)7-14-18-8-5-12-13(6-9(8)19-14)23-15(16,17)22-12;1-19-4-2-3-8(19)12(21)20-9-6-11-10(22-14(15,16)23-11)5-7(9)18-13(20)17/h2-6H,7H2,1H3,(H,18,19);2-6H,1H3,(H2,17,18)
InChIKeyBIDSQPXKMIEUQM-UHFFFAOYSA-N
XLogP4.62
TPSA153.44 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.52
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze (6-amino-2,2-difluoro-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)-(1-methylpyrrol-2-yl)methanone;2-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-1-(1-methylpyrrol-2-yl)ethanone with MolForge

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Related Compounds

N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-(dimethylamino)pyridine-4-carboxamide
CID 118117059
N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-methoxypyridine-4-carboxamide
CID 118117109
N-(5,6-dimethoxy-1H-benzimidazol-2-yl)-1-methylpyrrole-2-carboxamide
CID 75370937
4-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide
CID 22041201
N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)pyridine-2-carboxamide
CID 72720481
N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)pyridine-3-carboxamide
CID 72720602
N-(2,2-difluoro-5H-[1,3]dioxolo[4',5':4,5]benzo[1,2-d]imidazol-6-yl)-4-nitro-1H-pyrrole-2-carboxamide
CID 72720715
N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-1-methylpyrrole-2-carboxamide
CID 72720913
4-Amino-N-(2,2-difluoro-5H-[1,3]dioxolo[4',5':4,5]benzo[1,2-d]imidazol-6-yl)-1H-pyrrole-2-carboxamide
CID 72721014
3-amino-N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)pyrazine-2-carboxamide
CID 72721112
N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)pyridine-4-carboxamide
CID 72721306
N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)pyrazine-2-carboxamide
CID 72721415

Frequently Asked Questions

What is the IUPAC name of (6-amino-2,2-difluoro-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)-(1-methylpyrrol-2-yl)methanone;2-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-1-(1-methylpyrrol-2-yl)ethanone?
The IUPAC name of (6-amino-2,2-difluoro-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)-(1-methylpyrrol-2-yl)methanone;2-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-1-(1-methylpyrrol-2-yl)ethanone (CID 157356613) is (6-amino-2,2-difluoro-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)-(1-methylpyrrol-2-yl)methanone;2-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-1-(1-methylpyrrol-2-yl)ethanone.
What is the SMILES notation for (6-amino-2,2-difluoro-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)-(1-methylpyrrol-2-yl)methanone;2-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-1-(1-methylpyrrol-2-yl)ethanone?
The canonical SMILES for (6-amino-2,2-difluoro-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)-(1-methylpyrrol-2-yl)methanone;2-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-1-(1-methylpyrrol-2-yl)ethanone is Cn1cccc1C(=O)Cc1nc2cc3c(cc2[nH]1)OC(F)(F)O3.Cn1cccc1C(=O)n1c(N)nc2cc3c(cc21)OC(F)(F)O3.
What is the InChIKey of (6-amino-2,2-difluoro-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)-(1-methylpyrrol-2-yl)methanone;2-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-1-(1-methylpyrrol-2-yl)ethanone?
The InChIKey is BIDSQPXKMIEUQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F2N3O3.C14H10F2N4O3/c1-20-4-2-3-10(20)11(21)7-14-18-8-5-12-13(6-9(8)19-14)23-15(16,17)22-12;1-19-4-2-3-8(19)12(21)20-9-6-11-10(22-14(15,16)23-11)5-7(9)18-13(20)17/h2-6H,7H2,1H3,(H,18,19);2-6H,1H3,(H2,17,18).
What are the key properties of (6-amino-2,2-difluoro-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)-(1-methylpyrrol-2-yl)methanone;2-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-1-(1-methylpyrrol-2-yl)ethanone?
(6-amino-2,2-difluoro-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)-(1-methylpyrrol-2-yl)methanone;2-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-1-(1-methylpyrrol-2-yl)ethanone has a molecular weight of 639.52 g/mol, XLogP of 4.62, 4 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (6-amino-2,2-difluoro-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)-(1-methylpyrrol-2-yl)methanone;2-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-1-(1-methylpyrrol-2-yl)ethanone is sourced from PubChem (CID 157356613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).