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

C17H20F3N5O3S — CID 118744060

IUPACpyrrolidin-1-yl-[6-(1,3-thiazol-2-ylmethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1n[nH]c2c1CCN(Cc1nccs1)C2)N1CCCC1
InChIInChI=1S/C15H19N5OS.C2HF3O2/c21-15(20-5-1-2-6-20)14-11-3-7-19(9-12(11)17-18-14)10-13-16-4-8-22-13;3-2(4,5)1(6)7/h4,8H,1-3,5-7,9-10H2,(H,17,18);(H,6,7)
InChIKeyVWPQKJAEJAGLHM-UHFFFAOYSA-N
MW431.44 g/mol
LogP2.29
Rot. Bonds3

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

pyrrolidin-1-yl-[6-(1,3-thiazol-2-ylmethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 118744060) has the molecular formula C17H20F3N5O3S and a molecular weight of 431.44 g/mol. Its IUPAC name is pyrrolidin-1-yl-[6-(1,3-thiazol-2-ylmethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namepyrrolidin-1-yl-[6-(1,3-thiazol-2-ylmethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID118744060
Molecular FormulaC17H20F3N5O3S
Molecular Weight431.44 g/mol
Exact Mass431.12
IUPAC Namepyrrolidin-1-yl-[6-(1,3-thiazol-2-ylmethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1n[nH]c2c1CCN(Cc1nccs1)C2)N1CCCC1
InChIInChI=1S/C15H19N5OS.C2HF3O2/c21-15(20-5-1-2-6-20)14-11-3-7-19(9-12(11)17-18-14)10-13-16-4-8-22-13;3-2(4,5)1(6)7/h4,8H,1-3,5-7,9-10H2,(H,17,18);(H,6,7)
InChIKeyVWPQKJAEJAGLHM-UHFFFAOYSA-N
XLogP2.29
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.44
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of pyrrolidin-1-yl-[6-(1,3-thiazol-2-ylmethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of pyrrolidin-1-yl-[6-(1,3-thiazol-2-ylmethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]methanone;2,2,2-trifluoroacetic acid (CID 118744060) is pyrrolidin-1-yl-[6-(1,3-thiazol-2-ylmethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for pyrrolidin-1-yl-[6-(1,3-thiazol-2-ylmethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for pyrrolidin-1-yl-[6-(1,3-thiazol-2-ylmethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]methanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1n[nH]c2c1CCN(Cc1nccs1)C2)N1CCCC1.
What is the InChIKey of pyrrolidin-1-yl-[6-(1,3-thiazol-2-ylmethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is VWPQKJAEJAGLHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5OS.C2HF3O2/c21-15(20-5-1-2-6-20)14-11-3-7-19(9-12(11)17-18-14)10-13-16-4-8-22-13;3-2(4,5)1(6)7/h4,8H,1-3,5-7,9-10H2,(H,17,18);(H,6,7).
What are the key properties of pyrrolidin-1-yl-[6-(1,3-thiazol-2-ylmethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]methanone;2,2,2-trifluoroacetic acid?
pyrrolidin-1-yl-[6-(1,3-thiazol-2-ylmethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 431.44 g/mol, XLogP of 2.29, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for pyrrolidin-1-yl-[6-(1,3-thiazol-2-ylmethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).