(4S,5S)-1-benzhydryl-5-hydroxy-4-(trifluoromethyl)-3-[1-[6-(trifluoromethyl)pyridazin-3-yl]piperidin-4-yl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

C30H26F6N6O2 — CID 137082618

IUPAC(4S,5S)-1-benzhydryl-5-hydroxy-4-(trifluoromethyl)-3-[1-[6-(trifluoromethyl)pyridazin-3-yl]piperidin-4-yl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESO=C1Nc2c(c(C3CCN(c4ccc(C(F)(F)F)nn4)CC3)nn2C(c2ccccc2)c2ccccc2)[C@H](C(F)(F)F)[C@@H]1O
InChIInChI=1S/C30H26F6N6O2/c31-29(32,33)20-11-12-21(39-38-20)41-15-13-17(14-16-41)24-22-23(30(34,35)36)26(43)28(44)37-27(22)42(40-24)25(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-12,17,23,25-26,43H,13-16H2,(H,37,44)/t23-,26-/m0/s1
InChIKeyOOIFKMUBCFIJDJ-OZXSUGGESA-N
MW616.57 g/mol
LogP5.67
Rot. Bonds5

About (4S,5S)-1-benzhydryl-5-hydroxy-4-(trifluoromethyl)-3-[1-[6-(trifluoromethyl)pyridazin-3-yl]piperidin-4-yl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

(4S,5S)-1-benzhydryl-5-hydroxy-4-(trifluoromethyl)-3-[1-[6-(trifluoromethyl)pyridazin-3-yl]piperidin-4-yl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 137082618) has the molecular formula C30H26F6N6O2 and a molecular weight of 616.57 g/mol. Its IUPAC name is (4S,5S)-1-benzhydryl-5-hydroxy-4-(trifluoromethyl)-3-[1-[6-(trifluoromethyl)pyridazin-3-yl]piperidin-4-yl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name(4S,5S)-1-benzhydryl-5-hydroxy-4-(trifluoromethyl)-3-[1-[6-(trifluoromethyl)pyridazin-3-yl]piperidin-4-yl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
PubChem CID137082618
Molecular FormulaC30H26F6N6O2
Molecular Weight616.57 g/mol
Exact Mass616.20
IUPAC Name(4S,5S)-1-benzhydryl-5-hydroxy-4-(trifluoromethyl)-3-[1-[6-(trifluoromethyl)pyridazin-3-yl]piperidin-4-yl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESO=C1Nc2c(c(C3CCN(c4ccc(C(F)(F)F)nn4)CC3)nn2C(c2ccccc2)c2ccccc2)[C@H](C(F)(F)F)[C@@H]1O
InChIInChI=1S/C30H26F6N6O2/c31-29(32,33)20-11-12-21(39-38-20)41-15-13-17(14-16-41)24-22-23(30(34,35)36)26(43)28(44)37-27(22)42(40-24)25(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-12,17,23,25-26,43H,13-16H2,(H,37,44)/t23-,26-/m0/s1
InChIKeyOOIFKMUBCFIJDJ-OZXSUGGESA-N
XLogP5.67
TPSA96.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.57
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(4S,5S)-5-hydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
CID 136661476
(4R,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 136962927
(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
(4R,5R)-5-hydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)pyridin-3-yl]piperidin-4-yl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
CID 136962954
(4R,5R)-5-hydroxy-4-(trifluoromethyl)-3-[1-[6-(trifluoromethyl)pyridin-3-yl]piperidin-4-yl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
CID 136962959
(4S,5S)-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 137082623
(4S,5R)-5-hydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
CID 137082643
(4R,5R)-5-hydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
CID 137082727
(4S,5S)-5-hydroxy-4-(trifluoromethyl)-3-[1-[6-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
CID 137082731
(4S,5S)-5-hydroxy-4-(trifluoromethyl)-3-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
CID 137082733
(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
1-Benzhydryl-4,5-dihydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl]-5,7-dihydropyrazolo[3,4-b]pyridin-6-one
CID 136953083

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-1-benzhydryl-5-hydroxy-4-(trifluoromethyl)-3-[1-[6-(trifluoromethyl)pyridazin-3-yl]piperidin-4-yl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of (4S,5S)-1-benzhydryl-5-hydroxy-4-(trifluoromethyl)-3-[1-[6-(trifluoromethyl)pyridazin-3-yl]piperidin-4-yl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (CID 137082618) is (4S,5S)-1-benzhydryl-5-hydroxy-4-(trifluoromethyl)-3-[1-[6-(trifluoromethyl)pyridazin-3-yl]piperidin-4-yl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.
What is the SMILES notation for (4S,5S)-1-benzhydryl-5-hydroxy-4-(trifluoromethyl)-3-[1-[6-(trifluoromethyl)pyridazin-3-yl]piperidin-4-yl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for (4S,5S)-1-benzhydryl-5-hydroxy-4-(trifluoromethyl)-3-[1-[6-(trifluoromethyl)pyridazin-3-yl]piperidin-4-yl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is O=C1Nc2c(c(C3CCN(c4ccc(C(F)(F)F)nn4)CC3)nn2C(c2ccccc2)c2ccccc2)[C@H](C(F)(F)F)[C@@H]1O.
What is the InChIKey of (4S,5S)-1-benzhydryl-5-hydroxy-4-(trifluoromethyl)-3-[1-[6-(trifluoromethyl)pyridazin-3-yl]piperidin-4-yl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The InChIKey is OOIFKMUBCFIJDJ-OZXSUGGESA-N. The full InChI is InChI=1S/C30H26F6N6O2/c31-29(32,33)20-11-12-21(39-38-20)41-15-13-17(14-16-41)24-22-23(30(34,35)36)26(43)28(44)37-27(22)42(40-24)25(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-12,17,23,25-26,43H,13-16H2,(H,37,44)/t23-,26-/m0/s1.
What are the key properties of (4S,5S)-1-benzhydryl-5-hydroxy-4-(trifluoromethyl)-3-[1-[6-(trifluoromethyl)pyridazin-3-yl]piperidin-4-yl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
(4S,5S)-1-benzhydryl-5-hydroxy-4-(trifluoromethyl)-3-[1-[6-(trifluoromethyl)pyridazin-3-yl]piperidin-4-yl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 616.57 g/mol, XLogP of 5.67, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-1-benzhydryl-5-hydroxy-4-(trifluoromethyl)-3-[1-[6-(trifluoromethyl)pyridazin-3-yl]piperidin-4-yl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 137082618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).