1-[5-[6-(2,2-difluoro-7-methyl-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-5-ethylsulfonyl-3-pyridinyl]-2-pyridinyl]cyclopropane-1-carbonitrile

C25H19F2N5O4S — CID 168853832

IUPAC1-[5-[6-(2,2-difluoro-7-methyl-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-5-ethylsulfonyl-3-pyridinyl]-2-pyridinyl]cyclopropane-1-carbonitrile
SMILESCCS(=O)(=O)c1cc(-c2ccc(C3(C#N)CC3)nc2)cnc1-c1nc2cc3c(cc2n1C)OC(F)(F)O3
InChIInChI=1S/C25H19F2N5O4S/c1-3-37(33,34)20-8-15(14-4-5-21(29-11-14)24(13-28)6-7-24)12-30-22(20)23-31-16-9-18-19(10-17(16)32(23)2)36-25(26,27)35-18/h4-5,8-12H,3,6-7H2,1-2H3
InChIKeyVWCYEPZUUMRIOH-UHFFFAOYSA-N
MW523.52 g/mol
LogP4.37
Rot. Bonds5

About 1-[5-[6-(2,2-difluoro-7-methyl-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-5-ethylsulfonyl-3-pyridinyl]-2-pyridinyl]cyclopropane-1-carbonitrile

1-[5-[6-(2,2-difluoro-7-methyl-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-5-ethylsulfonyl-3-pyridinyl]-2-pyridinyl]cyclopropane-1-carbonitrile (PubChem CID 168853832) has the molecular formula C25H19F2N5O4S and a molecular weight of 523.52 g/mol. Its IUPAC name is 1-[5-[6-(2,2-difluoro-7-methyl-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-5-ethylsulfonyl-3-pyridinyl]-2-pyridinyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[5-[6-(2,2-difluoro-7-methyl-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-5-ethylsulfonyl-3-pyridinyl]-2-pyridinyl]cyclopropane-1-carbonitrile
PubChem CID168853832
Molecular FormulaC25H19F2N5O4S
Molecular Weight523.52 g/mol
Exact Mass523.11
IUPAC Name1-[5-[6-(2,2-difluoro-7-methyl-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-5-ethylsulfonyl-3-pyridinyl]-2-pyridinyl]cyclopropane-1-carbonitrile
SMILESCCS(=O)(=O)c1cc(-c2ccc(C3(C#N)CC3)nc2)cnc1-c1nc2cc3c(cc2n1C)OC(F)(F)O3
InChIInChI=1S/C25H19F2N5O4S/c1-3-37(33,34)20-8-15(14-4-5-21(29-11-14)24(13-28)6-7-24)12-30-22(20)23-31-16-9-18-19(10-17(16)32(23)2)36-25(26,27)35-18/h4-5,8-12H,3,6-7H2,1-2H3
InChIKeyVWCYEPZUUMRIOH-UHFFFAOYSA-N
XLogP4.37
TPSA119.99 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.52
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 1-[5-[6-(2,2-difluoro-7-methyl-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-5-ethylsulfonyl-3-pyridinyl]-2-pyridinyl]cyclopropane-1-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[6-(2,2-difluoro-7-methyl-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-5-ethylsulfonyl-3-pyridinyl]-2-pyridinyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[5-[6-(2,2-difluoro-7-methyl-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-5-ethylsulfonyl-3-pyridinyl]-2-pyridinyl]cyclopropane-1-carbonitrile (CID 168853832) is 1-[5-[6-(2,2-difluoro-7-methyl-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-5-ethylsulfonyl-3-pyridinyl]-2-pyridinyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[5-[6-(2,2-difluoro-7-methyl-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-5-ethylsulfonyl-3-pyridinyl]-2-pyridinyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[5-[6-(2,2-difluoro-7-methyl-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-5-ethylsulfonyl-3-pyridinyl]-2-pyridinyl]cyclopropane-1-carbonitrile is CCS(=O)(=O)c1cc(-c2ccc(C3(C#N)CC3)nc2)cnc1-c1nc2cc3c(cc2n1C)OC(F)(F)O3.
What is the InChIKey of 1-[5-[6-(2,2-difluoro-7-methyl-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-5-ethylsulfonyl-3-pyridinyl]-2-pyridinyl]cyclopropane-1-carbonitrile?
The InChIKey is VWCYEPZUUMRIOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F2N5O4S/c1-3-37(33,34)20-8-15(14-4-5-21(29-11-14)24(13-28)6-7-24)12-30-22(20)23-31-16-9-18-19(10-17(16)32(23)2)36-25(26,27)35-18/h4-5,8-12H,3,6-7H2,1-2H3.
What are the key properties of 1-[5-[6-(2,2-difluoro-7-methyl-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-5-ethylsulfonyl-3-pyridinyl]-2-pyridinyl]cyclopropane-1-carbonitrile?
1-[5-[6-(2,2-difluoro-7-methyl-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-5-ethylsulfonyl-3-pyridinyl]-2-pyridinyl]cyclopropane-1-carbonitrile has a molecular weight of 523.52 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[6-(2,2-difluoro-7-methyl-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-5-ethylsulfonyl-3-pyridinyl]-2-pyridinyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 168853832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).