(1-methyl-6-methylsulfonyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-3-yl)-(4-methylpiperazin-1-yl)methanone;bis(2,2,2-trifluoroacetic acid)

C18H25F6N5O7S — CID 155823662

About (1-methyl-6-methylsulfonyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-3-yl)-(4-methylpiperazin-1-yl)methanone;bis(2,2,2-trifluoroacetic acid)

(1-methyl-6-methylsulfonyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-3-yl)-(4-methylpiperazin-1-yl)methanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155823662) has the molecular formula C18H25F6N5O7S and a molecular weight of 569.48 g/mol. Its IUPAC name is (1-methyl-6-methylsulfonyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-3-yl)-(4-methylpiperazin-1-yl)methanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (1-methyl-6-methylsulfonyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-3-yl)-(4-methylpiperazin-1-yl)methanone;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155823662
• Molecular Formula: C18H25F6N5O7S
• Molecular Weight: 569.48 g/mol
• Exact Mass: 569.14
• IUPAC Name: (1-methyl-6-methylsulfonyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-3-yl)-(4-methylpiperazin-1-yl)methanone;bis(2,2,2-trifluoroacetic acid)
• SMILES: CN1CCN(C(=O)c2nn(C)c3c2CCN(S(C)(=O)=O)C3)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C14H23N5O3S.2C2HF3O2/c1-16-6-8-18(9-7-16)14(20)13-11-4-5-19(23(3,21)22)10-12(11)17(2)15-13;2*3-2(4,5)1(6)7/h4-10H2,1-3H3;2*(H,6,7)
• InChIKey: PJWFLTPTFMTNLK-UHFFFAOYSA-N
• XLogP: 0.39
• TPSA: 153.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.48
LogP ≤ 5	0.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1-methyl-6-methylsulfonyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-3-yl)-(4-methylpiperazin-1-yl)methanone;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (1-methyl-6-methylsulfonyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-3-yl)-(4-methylpiperazin-1-yl)methanone;bis(2,2,2-trifluoroacetic acid) (CID 155823662) is (1-methyl-6-methylsulfonyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-3-yl)-(4-methylpiperazin-1-yl)methanone;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (1-methyl-6-methylsulfonyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-3-yl)-(4-methylpiperazin-1-yl)methanone;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (1-methyl-6-methylsulfonyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-3-yl)-(4-methylpiperazin-1-yl)methanone;bis(2,2,2-trifluoroacetic acid) is CN1CCN(C(=O)c2nn(C)c3c2CCN(S(C)(=O)=O)C3)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (1-methyl-6-methylsulfonyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-3-yl)-(4-methylpiperazin-1-yl)methanone;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is PJWFLTPTFMTNLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5O3S.2C2HF3O2/c1-16-6-8-18(9-7-16)14(20)13-11-4-5-19(23(3,21)22)10-12(11)17(2)15-13;2*3-2(4,5)1(6)7/h4-10H2,1-3H3;2*(H,6,7).

What are the key properties of (1-methyl-6-methylsulfonyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-3-yl)-(4-methylpiperazin-1-yl)methanone;bis(2,2,2-trifluoroacetic acid)?

(1-methyl-6-methylsulfonyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-3-yl)-(4-methylpiperazin-1-yl)methanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 569.48 g/mol, XLogP of 0.39, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1-methyl-6-methylsulfonyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-3-yl)-(4-methylpiperazin-1-yl)methanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155823662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).