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

C17H17F6N3O5S — CID 155865599

IUPAC4-(pyridin-2-ylmethoxy)-2-(trifluoromethylsulfonyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(N1Cc2cccn2CC(OCc2ccccn2)C1)C(F)(F)F
InChIInChI=1S/C15H16F3N3O3S.C2HF3O2/c16-15(17,18)25(22,23)21-8-13-5-3-7-20(13)9-14(10-21)24-11-12-4-1-2-6-19-12;3-2(4,5)1(6)7/h1-7,14H,8-11H2;(H,6,7)
InChIKeyBHNUWZIDJYVVNQ-UHFFFAOYSA-N
MW489.39 g/mol
LogP2.77
Rot. Bonds4

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

4-(pyridin-2-ylmethoxy)-2-(trifluoromethylsulfonyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid (PubChem CID 155865599) has the molecular formula C17H17F6N3O5S and a molecular weight of 489.39 g/mol. Its IUPAC name is 4-(pyridin-2-ylmethoxy)-2-(trifluoromethylsulfonyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(pyridin-2-ylmethoxy)-2-(trifluoromethylsulfonyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid
PubChem CID155865599
Molecular FormulaC17H17F6N3O5S
Molecular Weight489.39 g/mol
Exact Mass489.08
IUPAC Name4-(pyridin-2-ylmethoxy)-2-(trifluoromethylsulfonyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(N1Cc2cccn2CC(OCc2ccccn2)C1)C(F)(F)F
InChIInChI=1S/C15H16F3N3O3S.C2HF3O2/c16-15(17,18)25(22,23)21-8-13-5-3-7-20(13)9-14(10-21)24-11-12-4-1-2-6-19-12;3-2(4,5)1(6)7/h1-7,14H,8-11H2;(H,6,7)
InChIKeyBHNUWZIDJYVVNQ-UHFFFAOYSA-N
XLogP2.77
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.39
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-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
2-methylsulfonyl-4-(pyridin-3-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155850894
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
2-cyclopropylsulfonyl-7-(pyridin-2-ylmethoxy)-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid
CID 155863186
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
2,3-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
7-(pyridin-2-ylmethoxy)-2-(thiophen-3-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid)
CID 155861808
8-cyclopropylsulfonyl-3-(pyridin-2-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155837695
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
5-ethylsulfonyl-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
CID 171697294

Frequently Asked Questions

What is the IUPAC name of 4-(pyridin-2-ylmethoxy)-2-(trifluoromethylsulfonyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(pyridin-2-ylmethoxy)-2-(trifluoromethylsulfonyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid (CID 155865599) is 4-(pyridin-2-ylmethoxy)-2-(trifluoromethylsulfonyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(pyridin-2-ylmethoxy)-2-(trifluoromethylsulfonyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(pyridin-2-ylmethoxy)-2-(trifluoromethylsulfonyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=S(=O)(N1Cc2cccn2CC(OCc2ccccn2)C1)C(F)(F)F.
What is the InChIKey of 4-(pyridin-2-ylmethoxy)-2-(trifluoromethylsulfonyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The InChIKey is BHNUWZIDJYVVNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N3O3S.C2HF3O2/c16-15(17,18)25(22,23)21-8-13-5-3-7-20(13)9-14(10-21)24-11-12-4-1-2-6-19-12;3-2(4,5)1(6)7/h1-7,14H,8-11H2;(H,6,7).
What are the key properties of 4-(pyridin-2-ylmethoxy)-2-(trifluoromethylsulfonyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
4-(pyridin-2-ylmethoxy)-2-(trifluoromethylsulfonyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid has a molecular weight of 489.39 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(pyridin-2-ylmethoxy)-2-(trifluoromethylsulfonyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155865599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).