(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

C21H22F3N5O4 — CID 155862642

IUPAC(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
SMILESCn1cnc(C(=O)N2Cc3cccn3CC(OCc3ccccn3)C2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H21N5O2.C2HF3O2/c1-22-12-18(21-14-22)19(25)24-9-16-6-4-8-23(16)10-17(11-24)26-13-15-5-2-3-7-20-15;3-2(4,5)1(6)7/h2-8,12,14,17H,9-11,13H2,1H3;(H,6,7)
InChIKeyCGVLORMEEDYEDS-UHFFFAOYSA-N
MW465.43 g/mol
LogP2.49
Rot. Bonds4

About (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

(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 (PubChem CID 155862642) has the molecular formula C21H22F3N5O4 and a molecular weight of 465.43 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155862642
Molecular FormulaC21H22F3N5O4
Molecular Weight465.43 g/mol
Exact Mass465.16
IUPAC Name(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
SMILESCn1cnc(C(=O)N2Cc3cccn3CC(OCc3ccccn3)C2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H21N5O2.C2HF3O2/c1-22-12-18(21-14-22)19(25)24-9-16-6-4-8-23(16)10-17(11-24)26-13-15-5-2-3-7-20-15;3-2(4,5)1(6)7/h2-8,12,14,17H,9-11,13H2,1H3;(H,6,7)
InChIKeyCGVLORMEEDYEDS-UHFFFAOYSA-N
XLogP2.49
TPSA102.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.43
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (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 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
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
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
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
(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-[(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
[(4R)-4-ethoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(1-methylindazol-3-yl)methanone
CID 124811839
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-(2-methoxyethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-pyridin-2-ylmethanone
CID 131695755
(4-ethoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-pyridazin-4-ylmethanone
CID 131656890

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cn1cnc(C(=O)N2Cc3cccn3CC(OCc3ccccn3)C2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of (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?
The InChIKey is CGVLORMEEDYEDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O2.C2HF3O2/c1-22-12-18(21-14-22)19(25)24-9-16-6-4-8-23(16)10-17(11-24)26-13-15-5-2-3-7-20-15;3-2(4,5)1(6)7/h2-8,12,14,17H,9-11,13H2,1H3;(H,6,7).
What are the key properties of (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?
(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 has a molecular weight of 465.43 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 155862642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).