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

C22H21F3N6O2 — CID 136962931

IUPAC(4R,5R)-5-hydroxy-3-[1-(6-phenylpyridazin-3-yl)piperidin-4-yl]-4-(trifluoromethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
SMILESO=C1Nc2n[nH]c(C3CCN(c4ccc(-c5ccccc5)nn4)CC3)c2[C@@H](C(F)(F)F)[C@H]1O
InChIInChI=1S/C22H21F3N6O2/c23-22(24,25)17-16-18(29-30-20(16)26-21(33)19(17)32)13-8-10-31(11-9-13)15-7-6-14(27-28-15)12-4-2-1-3-5-12/h1-7,13,17,19,32H,8-11H2,(H2,26,29,30,33)/t17-,19-/m1/s1
InChIKeyIMYXKSKTQWBLIW-IEBWSBKVSA-N
MW458.44 g/mol
LogP3.21
Rot. Bonds3

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

(4R,5R)-5-hydroxy-3-[1-(6-phenylpyridazin-3-yl)piperidin-4-yl]-4-(trifluoromethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one (PubChem CID 136962931) has the molecular formula C22H21F3N6O2 and a molecular weight of 458.44 g/mol. Its IUPAC name is (4R,5R)-5-hydroxy-3-[1-(6-phenylpyridazin-3-yl)piperidin-4-yl]-4-(trifluoromethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one.

Molecular Properties

Compound Name(4R,5R)-5-hydroxy-3-[1-(6-phenylpyridazin-3-yl)piperidin-4-yl]-4-(trifluoromethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
PubChem CID136962931
Molecular FormulaC22H21F3N6O2
Molecular Weight458.44 g/mol
Exact Mass458.17
IUPAC Name(4R,5R)-5-hydroxy-3-[1-(6-phenylpyridazin-3-yl)piperidin-4-yl]-4-(trifluoromethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
SMILESO=C1Nc2n[nH]c(C3CCN(c4ccc(-c5ccccc5)nn4)CC3)c2[C@@H](C(F)(F)F)[C@H]1O
InChIInChI=1S/C22H21F3N6O2/c23-22(24,25)17-16-18(29-30-20(16)26-21(33)19(17)32)13-8-10-31(11-9-13)15-7-6-14(27-28-15)12-4-2-1-3-5-12/h1-7,13,17,19,32H,8-11H2,(H2,26,29,30,33)/t17-,19-/m1/s1
InChIKeyIMYXKSKTQWBLIW-IEBWSBKVSA-N
XLogP3.21
TPSA107.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.44
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (4R,5R)-5-hydroxy-3-[1-(6-phenylpyridazin-3-yl)piperidin-4-yl]-4-(trifluoromethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-5-hydroxy-3-[1-(6-phenylpyridazin-3-yl)piperidin-4-yl]-4-(trifluoromethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one?
The IUPAC name of (4R,5R)-5-hydroxy-3-[1-(6-phenylpyridazin-3-yl)piperidin-4-yl]-4-(trifluoromethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one (CID 136962931) is (4R,5R)-5-hydroxy-3-[1-(6-phenylpyridazin-3-yl)piperidin-4-yl]-4-(trifluoromethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one.
What is the SMILES notation for (4R,5R)-5-hydroxy-3-[1-(6-phenylpyridazin-3-yl)piperidin-4-yl]-4-(trifluoromethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one?
The canonical SMILES for (4R,5R)-5-hydroxy-3-[1-(6-phenylpyridazin-3-yl)piperidin-4-yl]-4-(trifluoromethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one is O=C1Nc2n[nH]c(C3CCN(c4ccc(-c5ccccc5)nn4)CC3)c2[C@@H](C(F)(F)F)[C@H]1O.
What is the InChIKey of (4R,5R)-5-hydroxy-3-[1-(6-phenylpyridazin-3-yl)piperidin-4-yl]-4-(trifluoromethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one?
The InChIKey is IMYXKSKTQWBLIW-IEBWSBKVSA-N. The full InChI is InChI=1S/C22H21F3N6O2/c23-22(24,25)17-16-18(29-30-20(16)26-21(33)19(17)32)13-8-10-31(11-9-13)15-7-6-14(27-28-15)12-4-2-1-3-5-12/h1-7,13,17,19,32H,8-11H2,(H2,26,29,30,33)/t17-,19-/m1/s1.
What are the key properties of (4R,5R)-5-hydroxy-3-[1-(6-phenylpyridazin-3-yl)piperidin-4-yl]-4-(trifluoromethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one?
(4R,5R)-5-hydroxy-3-[1-(6-phenylpyridazin-3-yl)piperidin-4-yl]-4-(trifluoromethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one has a molecular weight of 458.44 g/mol, XLogP of 3.21, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-5-hydroxy-3-[1-(6-phenylpyridazin-3-yl)piperidin-4-yl]-4-(trifluoromethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one is sourced from PubChem (CID 136962931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).