[4-[(3-fluoro-2-pyridinyl)oxy]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid

C20H17F4N5O4 — CID 155826136

IUPAC[4-[(3-fluoro-2-pyridinyl)oxy]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cnccn1)N1Cc2cccn2CC(Oc2ncccc2F)C1
InChIInChI=1S/C18H16FN5O2.C2HF3O2/c19-15-4-1-5-22-17(15)26-14-11-23-8-2-3-13(23)10-24(12-14)18(25)16-9-20-6-7-21-16;3-2(4,5)1(6)7/h1-9,14H,10-12H2;(H,6,7)
InChIKeyKIAGCJQMRPNPPL-UHFFFAOYSA-N
MW467.38 g/mol
LogP2.55
Rot. Bonds3

About [4-[(3-fluoro-2-pyridinyl)oxy]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid

[4-[(3-fluoro-2-pyridinyl)oxy]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 155826136) has the molecular formula C20H17F4N5O4 and a molecular weight of 467.38 g/mol. Its IUPAC name is [4-[(3-fluoro-2-pyridinyl)oxy]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[4-[(3-fluoro-2-pyridinyl)oxy]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID155826136
Molecular FormulaC20H17F4N5O4
Molecular Weight467.38 g/mol
Exact Mass467.12
IUPAC Name[4-[(3-fluoro-2-pyridinyl)oxy]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cnccn1)N1Cc2cccn2CC(Oc2ncccc2F)C1
InChIInChI=1S/C18H16FN5O2.C2HF3O2/c19-15-4-1-5-22-17(15)26-14-11-23-8-2-3-13(23)10-24(12-14)18(25)16-9-20-6-7-21-16;3-2(4,5)1(6)7/h1-9,14H,10-12H2;(H,6,7)
InChIKeyKIAGCJQMRPNPPL-UHFFFAOYSA-N
XLogP2.55
TPSA110.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.38
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [4-[(3-fluoro-2-pyridinyl)oxy]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

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
[(3S,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155837773
[(4S)-4-pyridin-3-yloxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(1,3-thiazol-4-yl)methanone
CID 124794452
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-cyclopropylsulfonyl-4-[(3-fluoro-2-pyridinyl)oxy]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 131669400
pyrazin-2-yl-[7-(pyridin-2-yloxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone;2,2,2-trifluoroacetic acid
CID 155861062
(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
[7-[(3-fluoro-2-pyridinyl)oxy]-5-thia-2-azaspiro[3.4]octan-2-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 155839539
(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
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-methoxyphenyl)-[(4R)-4-pyrimidin-2-yloxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone
CID 124819094
2-methylsulfonyl-4-(pyridin-3-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155850894

Frequently Asked Questions

What is the IUPAC name of [4-[(3-fluoro-2-pyridinyl)oxy]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [4-[(3-fluoro-2-pyridinyl)oxy]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid (CID 155826136) is [4-[(3-fluoro-2-pyridinyl)oxy]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [4-[(3-fluoro-2-pyridinyl)oxy]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [4-[(3-fluoro-2-pyridinyl)oxy]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1cnccn1)N1Cc2cccn2CC(Oc2ncccc2F)C1.
What is the InChIKey of [4-[(3-fluoro-2-pyridinyl)oxy]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is KIAGCJQMRPNPPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN5O2.C2HF3O2/c19-15-4-1-5-22-17(15)26-14-11-23-8-2-3-13(23)10-24(12-14)18(25)16-9-20-6-7-21-16;3-2(4,5)1(6)7/h1-9,14H,10-12H2;(H,6,7).
What are the key properties of [4-[(3-fluoro-2-pyridinyl)oxy]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid?
[4-[(3-fluoro-2-pyridinyl)oxy]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 467.38 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-fluoro-2-pyridinyl)oxy]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155826136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).