furan-3-yl-[7-[(pyridin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone;2,2,2-trifluoroacetic acid

C20H20F3N5O4 — CID 155856093

IUPACfuran-3-yl-[7-[(pyridin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccoc1)N1Cc2ccnn2CC(CNc2ccccn2)C1
InChIInChI=1S/C18H19N5O2.C2HF3O2/c24-18(15-5-8-25-13-15)22-10-14(9-20-17-3-1-2-6-19-17)11-23-16(12-22)4-7-21-23;3-2(4,5)1(6)7/h1-8,13-14H,9-12H2,(H,19,20);(H,6,7)
InChIKeyAOYJZOAGSPUWFO-UHFFFAOYSA-N
MW451.41 g/mol
LogP2.89
Rot. Bonds4

About furan-3-yl-[7-[(pyridin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone;2,2,2-trifluoroacetic acid

furan-3-yl-[7-[(pyridin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 155856093) has the molecular formula C20H20F3N5O4 and a molecular weight of 451.41 g/mol. Its IUPAC name is furan-3-yl-[7-[(pyridin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namefuran-3-yl-[7-[(pyridin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID155856093
Molecular FormulaC20H20F3N5O4
Molecular Weight451.41 g/mol
Exact Mass451.15
IUPAC Namefuran-3-yl-[7-[(pyridin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccoc1)N1Cc2ccnn2CC(CNc2ccccn2)C1
InChIInChI=1S/C18H19N5O2.C2HF3O2/c24-18(15-5-8-25-13-15)22-10-14(9-20-17-3-1-2-6-19-17)11-23-16(12-22)4-7-21-23;3-2(4,5)1(6)7/h1-8,13-14H,9-12H2,(H,19,20);(H,6,7)
InChIKeyAOYJZOAGSPUWFO-UHFFFAOYSA-N
XLogP2.89
TPSA113.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.41
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze furan-3-yl-[7-[(pyridin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

1-[7-[(pyridin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid
CID 155832159
(5-methylthiophen-2-yl)-[7-[(pyridin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone
CID 131669421
N-[[(7R)-5-(furan-3-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]methanesulfonamide
CID 124782709
(3,5-dimethyl-1,2-oxazol-4-yl)-[(7R)-7-[(pyridin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone
CID 124835480
[7-[(dimethylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(4-ethylphenyl)methanone;2,2,2-trifluoroacetic acid
CID 155827476
furan-3-yl-(2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone;2,2,2-trifluoroacetic acid
CID 155829218
2-(furan-2-yl)-1-[7-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone
CID 133140707
2-cyclopropyl-N-[[5-(furan-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]acetamide;2,2,2-trifluoroacetic acid
CID 155847923
7-(pyridin-2-ylmethoxymethyl)-5-(pyridin-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
CID 155862056
5-(3-hydroxybenzoyl)-N-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 155863575
N-[2-[5-(cyclopentylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 155839992
cyclopent-3-en-1-yl-[7-(pyridin-3-yloxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone;2,2,2-trifluoroacetic acid
CID 171692819

Frequently Asked Questions

What is the IUPAC name of furan-3-yl-[7-[(pyridin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of furan-3-yl-[7-[(pyridin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone;2,2,2-trifluoroacetic acid (CID 155856093) is furan-3-yl-[7-[(pyridin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for furan-3-yl-[7-[(pyridin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for furan-3-yl-[7-[(pyridin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1ccoc1)N1Cc2ccnn2CC(CNc2ccccn2)C1.
What is the InChIKey of furan-3-yl-[7-[(pyridin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is AOYJZOAGSPUWFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O2.C2HF3O2/c24-18(15-5-8-25-13-15)22-10-14(9-20-17-3-1-2-6-19-17)11-23-16(12-22)4-7-21-23;3-2(4,5)1(6)7/h1-8,13-14H,9-12H2,(H,19,20);(H,6,7).
What are the key properties of furan-3-yl-[7-[(pyridin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone;2,2,2-trifluoroacetic acid?
furan-3-yl-[7-[(pyridin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 451.41 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for furan-3-yl-[7-[(pyridin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155856093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).