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

C17H20F3N3O5S — CID 155850894

IUPAC2-methylsulfonyl-4-(pyridin-3-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)N1Cc2cccn2CC(OCc2cccnc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H19N3O3S.C2HF3O2/c1-22(19,20)18-9-14-5-3-7-17(14)10-15(11-18)21-12-13-4-2-6-16-8-13;3-2(4,5)1(6)7/h2-8,15H,9-12H2,1H3;(H,6,7)
InChIKeyIKRXUGBQKKXZPA-UHFFFAOYSA-N
MW435.42 g/mol
LogP1.88
Rot. Bonds4

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

2-methylsulfonyl-4-(pyridin-3-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid (PubChem CID 155850894) has the molecular formula C17H20F3N3O5S and a molecular weight of 435.42 g/mol. Its IUPAC name is 2-methylsulfonyl-4-(pyridin-3-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-methylsulfonyl-4-(pyridin-3-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid
PubChem CID155850894
Molecular FormulaC17H20F3N3O5S
Molecular Weight435.42 g/mol
Exact Mass435.11
IUPAC Name2-methylsulfonyl-4-(pyridin-3-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)N1Cc2cccn2CC(OCc2cccnc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H19N3O3S.C2HF3O2/c1-22(19,20)18-9-14-5-3-7-17(14)10-15(11-18)21-12-13-4-2-6-16-8-13;3-2(4,5)1(6)7/h2-8,15H,9-12H2,1H3;(H,6,7)
InChIKeyIKRXUGBQKKXZPA-UHFFFAOYSA-N
XLogP1.88
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.42
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-methoxy-1-[4-(pyridin-3-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]ethanone
CID 131693380
(4S)-2-methylsulfonyl-4-pyridin-3-yloxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 124782205
4-(pyridin-2-ylmethoxy)-2-(trifluoromethylsulfonyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155865599
(6-methyl-3-pyridinyl)-[(4S)-4-(pyridin-3-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone
CID 124816470
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
(3R,5S)-9-methylsulfonyl-3-(pyridin-3-ylmethoxy)-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155860677
2-methyl-N-(pyridin-3-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155850746
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
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
4-(pyridin-3-ylmethoxy)-2-(thiophen-2-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 131650570
2-(oxan-4-yl)-4-pyridin-3-yloxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
CID 155844667
2-ethylsulfonyl-8-(pyridin-3-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
CID 155860853

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-4-(pyridin-3-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-methylsulfonyl-4-(pyridin-3-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid (CID 155850894) is 2-methylsulfonyl-4-(pyridin-3-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-methylsulfonyl-4-(pyridin-3-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-methylsulfonyl-4-(pyridin-3-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid is CS(=O)(=O)N1Cc2cccn2CC(OCc2cccnc2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-methylsulfonyl-4-(pyridin-3-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The InChIKey is IKRXUGBQKKXZPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3S.C2HF3O2/c1-22(19,20)18-9-14-5-3-7-17(14)10-15(11-18)21-12-13-4-2-6-16-8-13;3-2(4,5)1(6)7/h2-8,15H,9-12H2,1H3;(H,6,7).
What are the key properties of 2-methylsulfonyl-4-(pyridin-3-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
2-methylsulfonyl-4-(pyridin-3-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid has a molecular weight of 435.42 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-4-(pyridin-3-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155850894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).