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

C30H22F4N6O6 — CID 159956622

IUPAC(6-amino-2,2-difluoro-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)-(1-methylpyrrol-2-yl)methanone;2-(2,2-difluoro-7H-[1,3]dioxolo[4,5-f]indol-6-yl)-1-(1-methylpyrrol-2-yl)ethanone
SMILESCn1cccc1C(=O)CC1=Nc2cc3c(cc2C1)OC(F)(F)O3.Cn1cccc1C(=O)n1c(N)nc2cc3c(cc21)OC(F)(F)O3
InChIInChI=1S/C16H12F2N2O3.C14H10F2N4O3/c1-20-4-2-3-12(20)13(21)7-10-5-9-6-14-15(8-11(9)19-10)23-16(17,18)22-14;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/h2-4,6,8H,5,7H2,1H3;2-6H,1H3,(H2,17,18)
InChIKeyOCUJLUIUDDZAHN-UHFFFAOYSA-N
MW638.53 g/mol
LogP5.22
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-7H-[1,3]dioxolo[4,5-f]indol-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-7H-[1,3]dioxolo[4,5-f]indol-6-yl)-1-(1-methylpyrrol-2-yl)ethanone (PubChem CID 159956622) has the molecular formula C30H22F4N6O6 and a molecular weight of 638.53 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-7H-[1,3]dioxolo[4,5-f]indol-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-7H-[1,3]dioxolo[4,5-f]indol-6-yl)-1-(1-methylpyrrol-2-yl)ethanone
PubChem CID159956622
Molecular FormulaC30H22F4N6O6
Molecular Weight638.53 g/mol
Exact Mass638.15
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-7H-[1,3]dioxolo[4,5-f]indol-6-yl)-1-(1-methylpyrrol-2-yl)ethanone
SMILESCn1cccc1C(=O)CC1=Nc2cc3c(cc2C1)OC(F)(F)O3.Cn1cccc1C(=O)n1c(N)nc2cc3c(cc21)OC(F)(F)O3
InChIInChI=1S/C16H12F2N2O3.C14H10F2N4O3/c1-20-4-2-3-12(20)13(21)7-10-5-9-6-14-15(8-11(9)19-10)23-16(17,18)22-14;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/h2-4,6,8H,5,7H2,1H3;2-6H,1H3,(H2,17,18)
InChIKeyOCUJLUIUDDZAHN-UHFFFAOYSA-N
XLogP5.22
TPSA137.12 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500638.53
LogP ≤ 55.22
H-Bond Donors ≤ 51
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-7H-[1,3]dioxolo[4,5-f]indol-6-yl)-1-(1-methylpyrrol-2-yl)ethanone with MolForge

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Related Compounds

14-[(3-Imidazol-1-ylpropylamino)methyl]-18,20-dioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4,6,8,13,15,17(21),22-nonaen-10-one
CID 49863791
3-Imidazo[1,2-a]pyridin-3-yl-4-(5-methyl-[1,3]dioxolo[4,5-f]indol-7-yl)pyrrole-2,5-dione
CID 71735026
(2S,4R)-1-(2-(3-acetyl-5-(pyrimidin-5-ylamino)-1H-indol-1-yl)acetyl)-4-fluoro-N-(2,2,6-trifluorobenzo[d][1,3] dioxol-5-yl)pyrrolidine-2-carboxamide
CID 118322537
3,4-dimethoxy-N-[5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-yl]benzamide
CID 58993797
4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-N-(3-imidazol-1-ylpropyl)pyridine-2-carboxamide
CID 59848996
N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-3-(1H-imidazol-2-yl)benzamide
CID 118117101
(6-Amino-2,2-difluoro-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)-(1-methylpyrrol-2-yl)methanone
CID 118117176
N-[2,2-difluoro-8-methyl-7-[(3R)-1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]azepan-3-yl]-[1,3]dioxolo[4,5-f]benzimidazol-6-yl]benzamide
CID 118400741
1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-4-methyl-N-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyrrolidine-2-carboxamide
CID 123527303
N-[2,2-difluoro-8-methyl-7-[1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]azepan-3-yl]-[1,3]dioxolo[4,5-f]benzimidazol-6-yl]benzamide
CID 126732370
(2S,4R)-1-[2-[3-acetyl-5-(pyrazin-2-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyrrolidine-2-carboxamide
CID 130191141
N-[2,2-difluoro-8-methyl-7-[(3R)-1-[(E)-4-pyrrolidin-1-ylbut-2-enyl]azepan-3-yl]-[1,3]dioxolo[4,5-f]benzimidazol-6-yl]benzamide
CID 138705064

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-7H-[1,3]dioxolo[4,5-f]indol-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-7H-[1,3]dioxolo[4,5-f]indol-6-yl)-1-(1-methylpyrrol-2-yl)ethanone (CID 159956622) is (6-amino-2,2-difluoro-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)-(1-methylpyrrol-2-yl)methanone;2-(2,2-difluoro-7H-[1,3]dioxolo[4,5-f]indol-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-7H-[1,3]dioxolo[4,5-f]indol-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-7H-[1,3]dioxolo[4,5-f]indol-6-yl)-1-(1-methylpyrrol-2-yl)ethanone is Cn1cccc1C(=O)CC1=Nc2cc3c(cc2C1)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-7H-[1,3]dioxolo[4,5-f]indol-6-yl)-1-(1-methylpyrrol-2-yl)ethanone?
The InChIKey is OCUJLUIUDDZAHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2N2O3.C14H10F2N4O3/c1-20-4-2-3-12(20)13(21)7-10-5-9-6-14-15(8-11(9)19-10)23-16(17,18)22-14;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/h2-4,6,8H,5,7H2,1H3;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-7H-[1,3]dioxolo[4,5-f]indol-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-7H-[1,3]dioxolo[4,5-f]indol-6-yl)-1-(1-methylpyrrol-2-yl)ethanone has a molecular weight of 638.53 g/mol, XLogP of 5.22, 4 rotatable bonds, 1 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-7H-[1,3]dioxolo[4,5-f]indol-6-yl)-1-(1-methylpyrrol-2-yl)ethanone is sourced from PubChem (CID 159956622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).