US10759793, Example 33

C25H29FN8O3 — CID 124125657

IUPAC1-[(3R)-3-[[5-fluoro-6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-2-hydroxyethanone
SMILESCC(C)(CN1C=C(C=N1)C2=C(C(=NC(=N2)C3=C4C=CC=CN4N=C3)N[C@@H]5CCCN(C5)C(=O)CO)F)O
InChIInChI=1S/C25H29FN8O3/c1-25(2,37)15-33-12-16(10-27-33)22-21(26)24(29-17-6-5-8-32(13-17)20(36)14-35)31-23(30-22)18-11-28-34-9-4-3-7-19(18)34/h3-4,7,9-12,17,35,37H,5-6,8,13-15H2,1-2H3,(H,29,30,31)/t17-/m1/s1
InChIKeyPPPZKRNWVZENFR-QGZVFWFLSA-N
MW508.50 g/mol
LogP0.70
Rot. Bonds7

About US10759793, Example 33

US10759793, Example 33 (PubChem CID 124125657) has the molecular formula C25H29FN8O3 and a molecular weight of 508.50 g/mol. Its IUPAC name is 1-[(3R)-3-[[5-fluoro-6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-2-hydroxyethanone.

Molecular Properties

Compound NameUS10759793, Example 33
PubChem CID124125657
Molecular FormulaC25H29FN8O3
Molecular Weight508.50 g/mol
Exact Mass508.23
IUPAC Name1-[(3R)-3-[[5-fluoro-6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-2-hydroxyethanone
SMILESCC(C)(CN1C=C(C=N1)C2=C(C(=NC(=N2)C3=C4C=CC=CN4N=C3)N[C@@H]5CCCN(C5)C(=O)CO)F)O
InChIInChI=1S/C25H29FN8O3/c1-25(2,37)15-33-12-16(10-27-33)22-21(26)24(29-17-6-5-8-32(13-17)20(36)14-35)31-23(30-22)18-11-28-34-9-4-3-7-19(18)34/h3-4,7,9-12,17,35,37H,5-6,8,13-15H2,1-2H3,(H,29,30,31)/t17-/m1/s1
InChIKeyPPPZKRNWVZENFR-QGZVFWFLSA-N
XLogP0.70
TPSA134.00 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity793

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.50
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of US10759793, Example 33?
The IUPAC name of US10759793, Example 33 (CID 124125657) is 1-[(3R)-3-[[5-fluoro-6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-2-hydroxyethanone.
What is the SMILES notation for US10759793, Example 33?
The canonical SMILES for US10759793, Example 33 is CC(C)(CN1C=C(C=N1)C2=C(C(=NC(=N2)C3=C4C=CC=CN4N=C3)N[C@@H]5CCCN(C5)C(=O)CO)F)O.
What is the InChIKey of US10759793, Example 33?
The InChIKey is PPPZKRNWVZENFR-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H29FN8O3/c1-25(2,37)15-33-12-16(10-27-33)22-21(26)24(29-17-6-5-8-32(13-17)20(36)14-35)31-23(30-22)18-11-28-34-9-4-3-7-19(18)34/h3-4,7,9-12,17,35,37H,5-6,8,13-15H2,1-2H3,(H,29,30,31)/t17-/m1/s1.
What are the key properties of US10759793, Example 33?
US10759793, Example 33 has a molecular weight of 508.50 g/mol, XLogP of 0.70, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for US10759793, Example 33 is sourced from PubChem (CID 124125657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).