3-methylsulfonyl-1-[7-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one;2,2,2-trifluoroacetic acid

C18H23F3N6O5S — CID 155834220

About 3-methylsulfonyl-1-[7-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one;2,2,2-trifluoroacetic acid

3-methylsulfonyl-1-[7-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 155834220) has the molecular formula C18H23F3N6O5S and a molecular weight of 492.48 g/mol. Its IUPAC name is 3-methylsulfonyl-1-[7-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-methylsulfonyl-1-[7-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one;2,2,2-trifluoroacetic acid
• PubChem CID: 155834220
• Molecular Formula: C18H23F3N6O5S
• Molecular Weight: 492.48 g/mol
• Exact Mass: 492.14
• IUPAC Name: 3-methylsulfonyl-1-[7-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one;2,2,2-trifluoroacetic acid
• SMILES: CS(=O)(=O)CCC(=O)N1Cc2ccnn2CC(CNc2ncccn2)C1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C16H22N6O3S.C2HF3O2/c1-26(24,25)8-4-15(23)21-10-13(9-19-16-17-5-2-6-18-16)11-22-14(12-21)3-7-20-22;3-2(4,5)1(6)7/h2-3,5-7,13H,4,8-12H2,1H3,(H,17,18,19);(H,6,7)
• InChIKey: BCCFOKOPXCQMCI-UHFFFAOYSA-N
• XLogP: 0.81
• TPSA: 147.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.48
LogP ≤ 5	0.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-1-[7-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-methylsulfonyl-1-[7-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one;2,2,2-trifluoroacetic acid (CID 155834220) is 3-methylsulfonyl-1-[7-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-methylsulfonyl-1-[7-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-methylsulfonyl-1-[7-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one;2,2,2-trifluoroacetic acid is CS(=O)(=O)CCC(=O)N1Cc2ccnn2CC(CNc2ncccn2)C1.O=C(O)C(F)(F)F.

What is the InChIKey of 3-methylsulfonyl-1-[7-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one;2,2,2-trifluoroacetic acid?

The InChIKey is BCCFOKOPXCQMCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O3S.C2HF3O2/c1-26(24,25)8-4-15(23)21-10-13(9-19-16-17-5-2-6-18-16)11-22-14(12-21)3-7-20-22;3-2(4,5)1(6)7/h2-3,5-7,13H,4,8-12H2,1H3,(H,17,18,19);(H,6,7).

What are the key properties of 3-methylsulfonyl-1-[7-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one;2,2,2-trifluoroacetic acid?

3-methylsulfonyl-1-[7-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 492.48 g/mol, XLogP of 0.81, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methylsulfonyl-1-[7-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155834220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).