1-[4-[[5-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-1,3,4-oxadiazol-2-yl]methyl]piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid

C25H32F3N7O5 — CID 67534652

IUPAC1-[4-[[5-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-1,3,4-oxadiazol-2-yl]methyl]piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCCn1ncc2c(NC3CCOCC3)c(-c3nnc(CC4CCN(C(C)=O)CC4)o3)cnc21.O=C(O)C(F)(F)F
InChIInChI=1S/C23H31N7O3.C2HF3O2/c1-3-30-22-18(14-25-30)21(26-17-6-10-32-11-7-17)19(13-24-22)23-28-27-20(33-23)12-16-4-8-29(9-5-16)15(2)31;3-2(4,5)1(6)7/h13-14,16-17H,3-12H2,1-2H3,(H,24,26);(H,6,7)
InChIKeyNQJQONCCXAICMF-UHFFFAOYSA-N
MW567.57 g/mol
LogP3.53
Rot. Bonds6

About 1-[4-[[5-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-1,3,4-oxadiazol-2-yl]methyl]piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid

1-[4-[[5-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-1,3,4-oxadiazol-2-yl]methyl]piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 67534652) has the molecular formula C25H32F3N7O5 and a molecular weight of 567.57 g/mol. Its IUPAC name is 1-[4-[[5-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-1,3,4-oxadiazol-2-yl]methyl]piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[4-[[5-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-1,3,4-oxadiazol-2-yl]methyl]piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid
PubChem CID67534652
Molecular FormulaC25H32F3N7O5
Molecular Weight567.57 g/mol
Exact Mass567.24
IUPAC Name1-[4-[[5-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-1,3,4-oxadiazol-2-yl]methyl]piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCCn1ncc2c(NC3CCOCC3)c(-c3nnc(CC4CCN(C(C)=O)CC4)o3)cnc21.O=C(O)C(F)(F)F
InChIInChI=1S/C23H31N7O3.C2HF3O2/c1-3-30-22-18(14-25-30)21(26-17-6-10-32-11-7-17)19(13-24-22)23-28-27-20(33-23)12-16-4-8-29(9-5-16)15(2)31;3-2(4,5)1(6)7/h13-14,16-17H,3-12H2,1-2H3,(H,24,26);(H,6,7)
InChIKeyNQJQONCCXAICMF-UHFFFAOYSA-N
XLogP3.53
TPSA148.50 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.57
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-[4-[[5-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-1,3,4-oxadiazol-2-yl]methyl]piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-1,3,4-oxadiazol-2-yl]methyl]piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[4-[[5-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-1,3,4-oxadiazol-2-yl]methyl]piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid (CID 67534652) is 1-[4-[[5-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-1,3,4-oxadiazol-2-yl]methyl]piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[4-[[5-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-1,3,4-oxadiazol-2-yl]methyl]piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[4-[[5-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-1,3,4-oxadiazol-2-yl]methyl]piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid is CCn1ncc2c(NC3CCOCC3)c(-c3nnc(CC4CCN(C(C)=O)CC4)o3)cnc21.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[4-[[5-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-1,3,4-oxadiazol-2-yl]methyl]piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is NQJQONCCXAICMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N7O3.C2HF3O2/c1-3-30-22-18(14-25-30)21(26-17-6-10-32-11-7-17)19(13-24-22)23-28-27-20(33-23)12-16-4-8-29(9-5-16)15(2)31;3-2(4,5)1(6)7/h13-14,16-17H,3-12H2,1-2H3,(H,24,26);(H,6,7).
What are the key properties of 1-[4-[[5-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-1,3,4-oxadiazol-2-yl]methyl]piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid?
1-[4-[[5-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-1,3,4-oxadiazol-2-yl]methyl]piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 567.57 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-1,3,4-oxadiazol-2-yl]methyl]piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67534652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).