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

C21H22F3N5O3S — CID 155832159

IUPAC1-[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
SMILESO=C(Cc1cccs1)N1Cc2ccnn2CC(CNc2ccccn2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H21N5OS.C2HF3O2/c25-19(10-17-4-3-9-26-17)23-12-15(11-21-18-5-1-2-7-20-18)13-24-16(14-23)6-8-22-24;3-2(4,5)1(6)7/h1-9,15H,10-14H2,(H,20,21);(H,6,7)
InChIKeyJLKIYKONNXALKD-UHFFFAOYSA-N
MW481.50 g/mol
LogP3.29
Rot. Bonds5

About 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

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 (PubChem CID 155832159) has the molecular formula C21H22F3N5O3S and a molecular weight of 481.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID155832159
Molecular FormulaC21H22F3N5O3S
Molecular Weight481.50 g/mol
Exact Mass481.14
IUPAC Name1-[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
SMILESO=C(Cc1cccs1)N1Cc2ccnn2CC(CNc2ccccn2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H21N5OS.C2HF3O2/c25-19(10-17-4-3-9-26-17)23-12-15(11-21-18-5-1-2-7-20-18)13-24-16(14-23)6-8-22-24;3-2(4,5)1(6)7/h1-9,15H,10-14H2,(H,20,21);(H,6,7)
InChIKeyJLKIYKONNXALKD-UHFFFAOYSA-N
XLogP3.29
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.50
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
(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
(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
1-[7-[2-(diethylamino)ethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid
CID 155862663
1-[7-(cyclopropylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-thiophen-2-ylethanone
CID 133142164
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
1-[(7R)-7-(pyridin-4-ylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-thiophen-2-ylethanone
CID 124788150
N-[[(7R)-5-(2-thiophen-3-ylacetyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]methanesulfonamide
CID 124782118
[(7S)-7-[2-(pyrimidin-2-ylamino)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-thiophen-2-ylmethanone
CID 124787566
N-[2-[5-(pyridin-4-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]ethyl]pyrimidin-2-amine;tris(2,2,2-trifluoroacetic acid)
CID 155860824
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(Cc1cccs1)N1Cc2ccnn2CC(CNc2ccccn2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is JLKIYKONNXALKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5OS.C2HF3O2/c25-19(10-17-4-3-9-26-17)23-12-15(11-21-18-5-1-2-7-20-18)13-24-16(14-23)6-8-22-24;3-2(4,5)1(6)7/h1-9,15H,10-14H2,(H,20,21);(H,6,7).
What are the key properties of 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?
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 has a molecular weight of 481.50 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155832159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).