4-[(3-fluoro-2-pyridinyl)oxy]-2-propylsulfonyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid

C18H21F4N3O5S — CID 155859695

IUPAC4-[(3-fluoro-2-pyridinyl)oxy]-2-propylsulfonyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESCCCS(=O)(=O)N1Cc2cccn2CC(Oc2ncccc2F)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H20FN3O3S.C2HF3O2/c1-2-9-24(21,22)20-10-13-5-4-8-19(13)11-14(12-20)23-16-15(17)6-3-7-18-16;3-2(4,5)1(6)7/h3-8,14H,2,9-12H2,1H3;(H,6,7)
InChIKeyBCPJWSDJDNYCAM-UHFFFAOYSA-N
MW467.44 g/mol
LogP2.66
Rot. Bonds5

About 4-[(3-fluoro-2-pyridinyl)oxy]-2-propylsulfonyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid

4-[(3-fluoro-2-pyridinyl)oxy]-2-propylsulfonyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid (PubChem CID 155859695) has the molecular formula C18H21F4N3O5S and a molecular weight of 467.44 g/mol. Its IUPAC name is 4-[(3-fluoro-2-pyridinyl)oxy]-2-propylsulfonyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[(3-fluoro-2-pyridinyl)oxy]-2-propylsulfonyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid
PubChem CID155859695
Molecular FormulaC18H21F4N3O5S
Molecular Weight467.44 g/mol
Exact Mass467.11
IUPAC Name4-[(3-fluoro-2-pyridinyl)oxy]-2-propylsulfonyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESCCCS(=O)(=O)N1Cc2cccn2CC(Oc2ncccc2F)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H20FN3O3S.C2HF3O2/c1-2-9-24(21,22)20-10-13-5-4-8-19(13)11-14(12-20)23-16-15(17)6-3-7-18-16;3-2(4,5)1(6)7/h3-8,14H,2,9-12H2,1H3;(H,6,7)
InChIKeyBCPJWSDJDNYCAM-UHFFFAOYSA-N
XLogP2.66
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.44
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-fluoro-2-pyridinyl)oxy]-2-propylsulfonyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The IUPAC name of 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) is 4-[(3-fluoro-2-pyridinyl)oxy]-2-propylsulfonyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[(3-fluoro-2-pyridinyl)oxy]-2-propylsulfonyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[(3-fluoro-2-pyridinyl)oxy]-2-propylsulfonyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid is CCCS(=O)(=O)N1Cc2cccn2CC(Oc2ncccc2F)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[(3-fluoro-2-pyridinyl)oxy]-2-propylsulfonyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The InChIKey is BCPJWSDJDNYCAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3O3S.C2HF3O2/c1-2-9-24(21,22)20-10-13-5-4-8-19(13)11-14(12-20)23-16-15(17)6-3-7-18-16;3-2(4,5)1(6)7/h3-8,14H,2,9-12H2,1H3;(H,6,7).
What are the key properties of 4-[(3-fluoro-2-pyridinyl)oxy]-2-propylsulfonyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
4-[(3-fluoro-2-pyridinyl)oxy]-2-propylsulfonyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid has a molecular weight of 467.44 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-fluoro-2-pyridinyl)oxy]-2-propylsulfonyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155859695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).