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

C20H16F2N4O4S — CID 177255594

IUPAC1-[6-(2,2-difluoro-7-methyl-[1,3]dioxolo[4,5-e]benzimidazol-6-yl)-5-ethylsulfonyl-3-pyridinyl]cyclopropane-1-carbonitrile
SMILESCCS(=O)(=O)c1cc(C2(C#N)CC2)cnc1-n1c(C)nc2c3c(ccc21)OC(F)(F)O3
InChIInChI=1S/C20H16F2N4O4S/c1-3-31(27,28)15-8-12(19(10-23)6-7-19)9-24-18(15)26-11(2)25-16-13(26)4-5-14-17(16)30-20(21,22)29-14/h4-5,8-9H,3,6-7H2,1-2H3
InChIKeySNCQSVQFJQFERZ-UHFFFAOYSA-N
MW446.44 g/mol
LogP3.40
Rot. Bonds4

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

1-[6-(2,2-difluoro-7-methyl-[1,3]dioxolo[4,5-e]benzimidazol-6-yl)-5-ethylsulfonyl-3-pyridinyl]cyclopropane-1-carbonitrile (PubChem CID 177255594) has the molecular formula C20H16F2N4O4S and a molecular weight of 446.44 g/mol. Its IUPAC name is 1-[6-(2,2-difluoro-7-methyl-[1,3]dioxolo[4,5-e]benzimidazol-6-yl)-5-ethylsulfonyl-3-pyridinyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[6-(2,2-difluoro-7-methyl-[1,3]dioxolo[4,5-e]benzimidazol-6-yl)-5-ethylsulfonyl-3-pyridinyl]cyclopropane-1-carbonitrile
PubChem CID177255594
Molecular FormulaC20H16F2N4O4S
Molecular Weight446.44 g/mol
Exact Mass446.09
IUPAC Name1-[6-(2,2-difluoro-7-methyl-[1,3]dioxolo[4,5-e]benzimidazol-6-yl)-5-ethylsulfonyl-3-pyridinyl]cyclopropane-1-carbonitrile
SMILESCCS(=O)(=O)c1cc(C2(C#N)CC2)cnc1-n1c(C)nc2c3c(ccc21)OC(F)(F)O3
InChIInChI=1S/C20H16F2N4O4S/c1-3-31(27,28)15-8-12(19(10-23)6-7-19)9-24-18(15)26-11(2)25-16-13(26)4-5-14-17(16)30-20(21,22)29-14/h4-5,8-9H,3,6-7H2,1-2H3
InChIKeySNCQSVQFJQFERZ-UHFFFAOYSA-N
XLogP3.40
TPSA107.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.44
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(2,2-difluoro-7-methyl-[1,3]dioxolo[4,5-e]benzimidazol-6-yl)-5-ethylsulfonyl-3-pyridinyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[6-(2,2-difluoro-7-methyl-[1,3]dioxolo[4,5-e]benzimidazol-6-yl)-5-ethylsulfonyl-3-pyridinyl]cyclopropane-1-carbonitrile (CID 177255594) is 1-[6-(2,2-difluoro-7-methyl-[1,3]dioxolo[4,5-e]benzimidazol-6-yl)-5-ethylsulfonyl-3-pyridinyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[6-(2,2-difluoro-7-methyl-[1,3]dioxolo[4,5-e]benzimidazol-6-yl)-5-ethylsulfonyl-3-pyridinyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[6-(2,2-difluoro-7-methyl-[1,3]dioxolo[4,5-e]benzimidazol-6-yl)-5-ethylsulfonyl-3-pyridinyl]cyclopropane-1-carbonitrile is CCS(=O)(=O)c1cc(C2(C#N)CC2)cnc1-n1c(C)nc2c3c(ccc21)OC(F)(F)O3.
What is the InChIKey of 1-[6-(2,2-difluoro-7-methyl-[1,3]dioxolo[4,5-e]benzimidazol-6-yl)-5-ethylsulfonyl-3-pyridinyl]cyclopropane-1-carbonitrile?
The InChIKey is SNCQSVQFJQFERZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N4O4S/c1-3-31(27,28)15-8-12(19(10-23)6-7-19)9-24-18(15)26-11(2)25-16-13(26)4-5-14-17(16)30-20(21,22)29-14/h4-5,8-9H,3,6-7H2,1-2H3.
What are the key properties of 1-[6-(2,2-difluoro-7-methyl-[1,3]dioxolo[4,5-e]benzimidazol-6-yl)-5-ethylsulfonyl-3-pyridinyl]cyclopropane-1-carbonitrile?
1-[6-(2,2-difluoro-7-methyl-[1,3]dioxolo[4,5-e]benzimidazol-6-yl)-5-ethylsulfonyl-3-pyridinyl]cyclopropane-1-carbonitrile has a molecular weight of 446.44 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2,2-difluoro-7-methyl-[1,3]dioxolo[4,5-e]benzimidazol-6-yl)-5-ethylsulfonyl-3-pyridinyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 177255594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).