(4-methylpiperazin-1-yl)-[6-(1,3-thiazol-2-ylmethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]methanone;tris(2,2,2-trifluoroacetic acid)

C22H25F9N6O7S — CID 171685817

IUPAC(4-methylpiperazin-1-yl)-[6-(1,3-thiazol-2-ylmethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]methanone;tris(2,2,2-trifluoroacetic acid)
SMILESCN1CCN(C(=O)c2n[nH]c3c2CCN(Cc2nccs2)C3)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H22N6OS.3C2HF3O2/c1-20-5-7-22(8-6-20)16(23)15-12-2-4-21(10-13(12)18-19-15)11-14-17-3-9-24-14;3*3-2(4,5)1(6)7/h3,9H,2,4-8,10-11H2,1H3,(H,18,19);3*(H,6,7)
InChIKeyFVJLRXQMDANGKX-UHFFFAOYSA-N
MW688.53 g/mol
LogP2.71
Rot. Bonds3

About (4-methylpiperazin-1-yl)-[6-(1,3-thiazol-2-ylmethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]methanone;tris(2,2,2-trifluoroacetic acid)

(4-methylpiperazin-1-yl)-[6-(1,3-thiazol-2-ylmethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]methanone;tris(2,2,2-trifluoroacetic acid) (PubChem CID 171685817) has the molecular formula C22H25F9N6O7S and a molecular weight of 688.53 g/mol. Its IUPAC name is (4-methylpiperazin-1-yl)-[6-(1,3-thiazol-2-ylmethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]methanone;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(4-methylpiperazin-1-yl)-[6-(1,3-thiazol-2-ylmethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]methanone;tris(2,2,2-trifluoroacetic acid)
PubChem CID171685817
Molecular FormulaC22H25F9N6O7S
Molecular Weight688.53 g/mol
Exact Mass688.14
IUPAC Name(4-methylpiperazin-1-yl)-[6-(1,3-thiazol-2-ylmethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]methanone;tris(2,2,2-trifluoroacetic acid)
SMILESCN1CCN(C(=O)c2n[nH]c3c2CCN(Cc2nccs2)C3)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H22N6OS.3C2HF3O2/c1-20-5-7-22(8-6-20)16(23)15-12-2-4-21(10-13(12)18-19-15)11-14-17-3-9-24-14;3*3-2(4,5)1(6)7/h3,9H,2,4-8,10-11H2,1H3,(H,18,19);3*(H,6,7)
InChIKeyFVJLRXQMDANGKX-UHFFFAOYSA-N
XLogP2.71
TPSA180.26 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500688.53
LogP ≤ 52.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (4-methylpiperazin-1-yl)-[6-(1,3-thiazol-2-ylmethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]methanone;tris(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-methylpiperazin-1-yl)-[6-(1,3-thiazol-2-ylmethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]methanone;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of (4-methylpiperazin-1-yl)-[6-(1,3-thiazol-2-ylmethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]methanone;tris(2,2,2-trifluoroacetic acid) (CID 171685817) is (4-methylpiperazin-1-yl)-[6-(1,3-thiazol-2-ylmethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]methanone;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (4-methylpiperazin-1-yl)-[6-(1,3-thiazol-2-ylmethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]methanone;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (4-methylpiperazin-1-yl)-[6-(1,3-thiazol-2-ylmethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]methanone;tris(2,2,2-trifluoroacetic acid) is CN1CCN(C(=O)c2n[nH]c3c2CCN(Cc2nccs2)C3)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (4-methylpiperazin-1-yl)-[6-(1,3-thiazol-2-ylmethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]methanone;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is FVJLRXQMDANGKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6OS.3C2HF3O2/c1-20-5-7-22(8-6-20)16(23)15-12-2-4-21(10-13(12)18-19-15)11-14-17-3-9-24-14;3*3-2(4,5)1(6)7/h3,9H,2,4-8,10-11H2,1H3,(H,18,19);3*(H,6,7).
What are the key properties of (4-methylpiperazin-1-yl)-[6-(1,3-thiazol-2-ylmethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]methanone;tris(2,2,2-trifluoroacetic acid)?
(4-methylpiperazin-1-yl)-[6-(1,3-thiazol-2-ylmethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]methanone;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 688.53 g/mol, XLogP of 2.71, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylpiperazin-1-yl)-[6-(1,3-thiazol-2-ylmethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]methanone;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 171685817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).