(4S,5R)-5-hydroxy-4-(trifluoromethyl)-3-[1-[6-(trifluoromethyl)pyridazin-3-yl]piperidin-4-yl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one

C17H16F6N6O2 — CID 137082703

IUPAC(4S,5R)-5-hydroxy-4-(trifluoromethyl)-3-[1-[6-(trifluoromethyl)pyridazin-3-yl]piperidin-4-yl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
SMILESO=C1Nc2n[nH]c(C3CCN(c4ccc(C(F)(F)F)nn4)CC3)c2[C@H](C(F)(F)F)[C@H]1O
InChIInChI=1S/C17H16F6N6O2/c18-16(19,20)8-1-2-9(26-25-8)29-5-3-7(4-6-29)12-10-11(17(21,22)23)13(30)15(31)24-14(10)28-27-12/h1-2,7,11,13,30H,3-6H2,(H2,24,27,28,31)/t11-,13+/m0/s1
InChIKeyDECRXYBULUMCHO-WCQYABFASA-N
MW450.34 g/mol
LogP2.56
Rot. Bonds2

About (4S,5R)-5-hydroxy-4-(trifluoromethyl)-3-[1-[6-(trifluoromethyl)pyridazin-3-yl]piperidin-4-yl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one

(4S,5R)-5-hydroxy-4-(trifluoromethyl)-3-[1-[6-(trifluoromethyl)pyridazin-3-yl]piperidin-4-yl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one (PubChem CID 137082703) has the molecular formula C17H16F6N6O2 and a molecular weight of 450.34 g/mol. Its IUPAC name is (4S,5R)-5-hydroxy-4-(trifluoromethyl)-3-[1-[6-(trifluoromethyl)pyridazin-3-yl]piperidin-4-yl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one.

Molecular Properties

Compound Name(4S,5R)-5-hydroxy-4-(trifluoromethyl)-3-[1-[6-(trifluoromethyl)pyridazin-3-yl]piperidin-4-yl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
PubChem CID137082703
Molecular FormulaC17H16F6N6O2
Molecular Weight450.34 g/mol
Exact Mass450.12
IUPAC Name(4S,5R)-5-hydroxy-4-(trifluoromethyl)-3-[1-[6-(trifluoromethyl)pyridazin-3-yl]piperidin-4-yl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
SMILESO=C1Nc2n[nH]c(C3CCN(c4ccc(C(F)(F)F)nn4)CC3)c2[C@H](C(F)(F)F)[C@H]1O
InChIInChI=1S/C17H16F6N6O2/c18-16(19,20)8-1-2-9(26-25-8)29-5-3-7(4-6-29)12-10-11(17(21,22)23)13(30)15(31)24-14(10)28-27-12/h1-2,7,11,13,30H,3-6H2,(H2,24,27,28,31)/t11-,13+/m0/s1
InChIKeyDECRXYBULUMCHO-WCQYABFASA-N
XLogP2.56
TPSA107.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.34
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-hydroxy-4-(trifluoromethyl)-3-[1-[6-(trifluoromethyl)pyridazin-3-yl]piperidin-4-yl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one?
The IUPAC name of (4S,5R)-5-hydroxy-4-(trifluoromethyl)-3-[1-[6-(trifluoromethyl)pyridazin-3-yl]piperidin-4-yl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one (CID 137082703) is (4S,5R)-5-hydroxy-4-(trifluoromethyl)-3-[1-[6-(trifluoromethyl)pyridazin-3-yl]piperidin-4-yl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one.
What is the SMILES notation for (4S,5R)-5-hydroxy-4-(trifluoromethyl)-3-[1-[6-(trifluoromethyl)pyridazin-3-yl]piperidin-4-yl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one?
The canonical SMILES for (4S,5R)-5-hydroxy-4-(trifluoromethyl)-3-[1-[6-(trifluoromethyl)pyridazin-3-yl]piperidin-4-yl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one is O=C1Nc2n[nH]c(C3CCN(c4ccc(C(F)(F)F)nn4)CC3)c2[C@H](C(F)(F)F)[C@H]1O.
What is the InChIKey of (4S,5R)-5-hydroxy-4-(trifluoromethyl)-3-[1-[6-(trifluoromethyl)pyridazin-3-yl]piperidin-4-yl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one?
The InChIKey is DECRXYBULUMCHO-WCQYABFASA-N. The full InChI is InChI=1S/C17H16F6N6O2/c18-16(19,20)8-1-2-9(26-25-8)29-5-3-7(4-6-29)12-10-11(17(21,22)23)13(30)15(31)24-14(10)28-27-12/h1-2,7,11,13,30H,3-6H2,(H2,24,27,28,31)/t11-,13+/m0/s1.
What are the key properties of (4S,5R)-5-hydroxy-4-(trifluoromethyl)-3-[1-[6-(trifluoromethyl)pyridazin-3-yl]piperidin-4-yl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one?
(4S,5R)-5-hydroxy-4-(trifluoromethyl)-3-[1-[6-(trifluoromethyl)pyridazin-3-yl]piperidin-4-yl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one has a molecular weight of 450.34 g/mol, XLogP of 2.56, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-hydroxy-4-(trifluoromethyl)-3-[1-[6-(trifluoromethyl)pyridazin-3-yl]piperidin-4-yl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one is sourced from PubChem (CID 137082703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).