2-[2-[2-(5-fluoropyrimidin-2-yl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]ethoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid

C20H25F4N5O4 — CID 155866820

IUPAC2-[2-[2-(5-fluoropyrimidin-2-yl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]ethoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)COCCC1CN(c2ncc(F)cn2)Cc2cccn2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24FN5O2.C2HF3O2/c1-22(2)17(25)13-26-7-5-14-10-23-6-3-4-16(23)12-24(11-14)18-20-8-15(19)9-21-18;3-2(4,5)1(6)7/h3-4,6,8-9,14H,5,7,10-13H2,1-2H3;(H,6,7)
InChIKeyFPYPJFLZYAQPOR-UHFFFAOYSA-N
MW475.44 g/mol
LogP2.18
Rot. Bonds6

About 2-[2-[2-(5-fluoropyrimidin-2-yl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]ethoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid

2-[2-[2-(5-fluoropyrimidin-2-yl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]ethoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid (PubChem CID 155866820) has the molecular formula C20H25F4N5O4 and a molecular weight of 475.44 g/mol. Its IUPAC name is 2-[2-[2-(5-fluoropyrimidin-2-yl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]ethoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[2-[2-(5-fluoropyrimidin-2-yl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]ethoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
PubChem CID155866820
Molecular FormulaC20H25F4N5O4
Molecular Weight475.44 g/mol
Exact Mass475.18
IUPAC Name2-[2-[2-(5-fluoropyrimidin-2-yl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]ethoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)COCCC1CN(c2ncc(F)cn2)Cc2cccn2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24FN5O2.C2HF3O2/c1-22(2)17(25)13-26-7-5-14-10-23-6-3-4-16(23)12-24(11-14)18-20-8-15(19)9-21-18;3-2(4,5)1(6)7/h3-4,6,8-9,14H,5,7,10-13H2,1-2H3;(H,6,7)
InChIKeyFPYPJFLZYAQPOR-UHFFFAOYSA-N
XLogP2.18
TPSA100.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.44
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(5-fluoropyrimidin-2-yl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]ethoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[2-[2-(5-fluoropyrimidin-2-yl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]ethoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid (CID 155866820) is 2-[2-[2-(5-fluoropyrimidin-2-yl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]ethoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[2-[2-(5-fluoropyrimidin-2-yl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]ethoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[2-[2-(5-fluoropyrimidin-2-yl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]ethoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid is CN(C)C(=O)COCCC1CN(c2ncc(F)cn2)Cc2cccn2C1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[2-[2-(5-fluoropyrimidin-2-yl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]ethoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The InChIKey is FPYPJFLZYAQPOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FN5O2.C2HF3O2/c1-22(2)17(25)13-26-7-5-14-10-23-6-3-4-16(23)12-24(11-14)18-20-8-15(19)9-21-18;3-2(4,5)1(6)7/h3-4,6,8-9,14H,5,7,10-13H2,1-2H3;(H,6,7).
What are the key properties of 2-[2-[2-(5-fluoropyrimidin-2-yl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]ethoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
2-[2-[2-(5-fluoropyrimidin-2-yl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]ethoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid has a molecular weight of 475.44 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(5-fluoropyrimidin-2-yl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]ethoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155866820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).