2-(2-ethylsulfonylethyl)-4-(pyridin-2-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)

C22H27F6N3O7S — CID 155860035

IUPAC2-(2-ethylsulfonylethyl)-4-(pyridin-2-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
SMILESCCS(=O)(=O)CCN1Cc2cccn2CC(OCc2ccccn2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25N3O3S.2C2HF3O2/c1-2-25(22,23)11-10-20-12-17-7-5-9-21(17)14-18(13-20)24-15-16-6-3-4-8-19-16;2*3-2(4,5)1(6)7/h3-9,18H,2,10-15H2,1H3;2*(H,6,7)
InChIKeyLCNNVNGEPDTYPX-UHFFFAOYSA-N
MW591.53 g/mol
LogP2.99
Rot. Bonds7

About 2-(2-ethylsulfonylethyl)-4-(pyridin-2-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)

2-(2-ethylsulfonylethyl)-4-(pyridin-2-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155860035) has the molecular formula C22H27F6N3O7S and a molecular weight of 591.53 g/mol. Its IUPAC name is 2-(2-ethylsulfonylethyl)-4-(pyridin-2-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-(2-ethylsulfonylethyl)-4-(pyridin-2-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155860035
Molecular FormulaC22H27F6N3O7S
Molecular Weight591.53 g/mol
Exact Mass591.15
IUPAC Name2-(2-ethylsulfonylethyl)-4-(pyridin-2-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
SMILESCCS(=O)(=O)CCN1Cc2cccn2CC(OCc2ccccn2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25N3O3S.2C2HF3O2/c1-2-25(22,23)11-10-20-12-17-7-5-9-21(17)14-18(13-20)24-15-16-6-3-4-8-19-16;2*3-2(4,5)1(6)7/h3-9,18H,2,10-15H2,1H3;2*(H,6,7)
InChIKeyLCNNVNGEPDTYPX-UHFFFAOYSA-N
XLogP2.99
TPSA139.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.53
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-(2-ethylsulfonylethyl)-4-(pyridin-2-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

4-(pyridin-2-ylmethoxy)-2-(trifluoromethylsulfonyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155865599
4-methyl-5-[[4-(pyridin-2-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 155840301
(1-methylimidazol-4-yl)-[4-(pyridin-2-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone;2,2,2-trifluoroacetic acid
CID 155862642
1-[4-[(6-methyl-2-pyridinyl)methoxy]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]pentan-1-one;2,2,2-trifluoroacetic acid
CID 155862149
2-methylsulfonyl-4-(pyridin-3-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155850894
2-ethoxy-1-[4-(pyridin-4-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155860940
4-[(3-fluoro-2-pyridinyl)oxy]-2-propylsulfonyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155859695
5-ethylsulfonyl-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
CID 171697294
2,3-dihydro-1-benzofuran-2-yl-[4-(pyridin-2-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone
CID 131693999
8-methyl-3-(pyridin-2-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155843149
(4-ethoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-quinolin-3-ylmethanone;2,2,2-trifluoroacetic acid
CID 155847927
1-(azetidin-1-yl)-2-[5-(2-ethylsulfonylethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155864066

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylsulfonylethyl)-4-(pyridin-2-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-(2-ethylsulfonylethyl)-4-(pyridin-2-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) (CID 155860035) is 2-(2-ethylsulfonylethyl)-4-(pyridin-2-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-(2-ethylsulfonylethyl)-4-(pyridin-2-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-(2-ethylsulfonylethyl)-4-(pyridin-2-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) is CCS(=O)(=O)CCN1Cc2cccn2CC(OCc2ccccn2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(2-ethylsulfonylethyl)-4-(pyridin-2-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is LCNNVNGEPDTYPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3S.2C2HF3O2/c1-2-25(22,23)11-10-20-12-17-7-5-9-21(17)14-18(13-20)24-15-16-6-3-4-8-19-16;2*3-2(4,5)1(6)7/h3-9,18H,2,10-15H2,1H3;2*(H,6,7).
What are the key properties of 2-(2-ethylsulfonylethyl)-4-(pyridin-2-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
2-(2-ethylsulfonylethyl)-4-(pyridin-2-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 591.53 g/mol, XLogP of 2.99, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylsulfonylethyl)-4-(pyridin-2-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155860035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).