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

C20H24F6N6O5S — CID 171692774

IUPAC(4-methylpiperazin-1-yl)-[6-(1,3-thiazol-2-ylmethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]methanone;bis(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
InChIInChI=1S/C16H22N6OS.2C2HF3O2/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;2*3-2(4,5)1(6)7/h3,9H,2,4-8,10-11H2,1H3,(H,18,19);2*(H,6,7)
InChIKeyKAYAHRJQCROEIR-UHFFFAOYSA-N
MW574.50 g/mol
LogP2.08
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;bis(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;bis(2,2,2-trifluoroacetic acid) (PubChem CID 171692774) has the molecular formula C20H24F6N6O5S and a molecular weight of 574.50 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;bis(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;bis(2,2,2-trifluoroacetic acid)
PubChem CID171692774
Molecular FormulaC20H24F6N6O5S
Molecular Weight574.50 g/mol
Exact Mass574.14
IUPAC Name(4-methylpiperazin-1-yl)-[6-(1,3-thiazol-2-ylmethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]methanone;bis(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
InChIInChI=1S/C16H22N6OS.2C2HF3O2/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;2*3-2(4,5)1(6)7/h3,9H,2,4-8,10-11H2,1H3,(H,18,19);2*(H,6,7)
InChIKeyKAYAHRJQCROEIR-UHFFFAOYSA-N
XLogP2.08
TPSA142.96 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.50
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (4-methylpiperazin-1-yl)-[6-(1,3-thiazol-2-ylmethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]methanone;bis(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;bis(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;bis(2,2,2-trifluoroacetic acid) (CID 171692774) is (4-methylpiperazin-1-yl)-[6-(1,3-thiazol-2-ylmethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]methanone;bis(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;bis(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;bis(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.
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;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is KAYAHRJQCROEIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6OS.2C2HF3O2/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;2*3-2(4,5)1(6)7/h3,9H,2,4-8,10-11H2,1H3,(H,18,19);2*(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;bis(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;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 574.50 g/mol, XLogP of 2.08, 3 rotatable bonds, 3 hydrogen bond donors, and 8 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;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 171692774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).