(4S,5S)-1-benzhydryl-5-hydroxy-4-(trifluoromethyl)-3-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-4-yl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

C29H25F6N5O2S — CID 137082642

IUPAC(4S,5S)-1-benzhydryl-5-hydroxy-4-(trifluoromethyl)-3-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-4-yl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESO=C1Nc2c(c(C3CCN(c4nc(C(F)(F)F)cs4)CC3)nn2C(c2ccccc2)c2ccccc2)[C@H](C(F)(F)F)[C@@H]1O
InChIInChI=1S/C29H25F6N5O2S/c30-28(31,32)19-15-43-27(36-19)39-13-11-16(12-14-39)22-20-21(29(33,34)35)24(41)26(42)37-25(20)40(38-22)23(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-10,15-16,21,23-24,41H,11-14H2,(H,37,42)/t21-,24-/m0/s1
InChIKeyLKAYIIINYYDKNM-URXFXBBRSA-N
MW621.61 g/mol
LogP6.34
Rot. Bonds5

About (4S,5S)-1-benzhydryl-5-hydroxy-4-(trifluoromethyl)-3-[1-[4-(trifluoromethyl)-1,3-thiazol-2-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-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-4-yl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 137082642) has the molecular formula C29H25F6N5O2S and a molecular weight of 621.61 g/mol. Its IUPAC name is (4S,5S)-1-benzhydryl-5-hydroxy-4-(trifluoromethyl)-3-[1-[4-(trifluoromethyl)-1,3-thiazol-2-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-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-4-yl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
PubChem CID137082642
Molecular FormulaC29H25F6N5O2S
Molecular Weight621.61 g/mol
Exact Mass621.16
IUPAC Name(4S,5S)-1-benzhydryl-5-hydroxy-4-(trifluoromethyl)-3-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-4-yl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESO=C1Nc2c(c(C3CCN(c4nc(C(F)(F)F)cs4)CC3)nn2C(c2ccccc2)c2ccccc2)[C@H](C(F)(F)F)[C@@H]1O
InChIInChI=1S/C29H25F6N5O2S/c30-28(31,32)19-15-43-27(36-19)39-13-11-16(12-14-39)22-20-21(29(33,34)35)24(41)26(42)37-25(20)40(38-22)23(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-10,15-16,21,23-24,41H,11-14H2,(H,37,42)/t21-,24-/m0/s1
InChIKeyLKAYIIINYYDKNM-URXFXBBRSA-N
XLogP6.34
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.61
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (4S,5S)-1-benzhydryl-5-hydroxy-4-(trifluoromethyl)-3-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-4-yl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one with MolForge

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Related Compounds

4-hydroxy-3-[1-(4-phenyl-1,3-thiazol-2-yl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
CID 136951085
(4S,5S)-5-hydroxy-4-(trifluoromethyl)-3-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-4-yl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
CID 137082726
(4R,5R)-1-benzhydryl-5-hydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl]-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-6-one
CID 137082583
(4S,5S)-1-benzhydryl-5-hydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl]-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-6-one
CID 137082584
1-benzhydryl-5-hydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl]-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-6-one
CID 137082585
(4S,5R)-1-benzhydryl-5-hydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl]-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-6-one
CID 137082590
(4R,5S)-1-benzhydryl-5-hydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl]-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-6-one
CID 137082594
(4R,5R)-1-benzhydryl-5-hydroxy-4-(trifluoromethyl)-3-[1-[6-(trifluoromethyl)pyridazin-3-yl]piperidin-4-yl]-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-6-one
CID 137082616
(4S,5S)-1-benzhydryl-5-hydroxy-4-(trifluoromethyl)-3-[1-[6-(trifluoromethyl)pyridazin-3-yl]piperidin-4-yl]-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-6-one
CID 137082618
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 137082619
(4R,5R)-1-benzhydryl-5-hydroxy-4-(trifluoromethyl)-3-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-4-yl]-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-6-one
CID 137082641
1-benzhydryl-5-hydroxy-4-(trifluoromethyl)-3-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-4-yl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 137082644

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-1-benzhydryl-5-hydroxy-4-(trifluoromethyl)-3-[1-[4-(trifluoromethyl)-1,3-thiazol-2-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-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-4-yl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (CID 137082642) is (4S,5S)-1-benzhydryl-5-hydroxy-4-(trifluoromethyl)-3-[1-[4-(trifluoromethyl)-1,3-thiazol-2-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-[4-(trifluoromethyl)-1,3-thiazol-2-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-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-4-yl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is O=C1Nc2c(c(C3CCN(c4nc(C(F)(F)F)cs4)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-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-4-yl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The InChIKey is LKAYIIINYYDKNM-URXFXBBRSA-N. The full InChI is InChI=1S/C29H25F6N5O2S/c30-28(31,32)19-15-43-27(36-19)39-13-11-16(12-14-39)22-20-21(29(33,34)35)24(41)26(42)37-25(20)40(38-22)23(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-10,15-16,21,23-24,41H,11-14H2,(H,37,42)/t21-,24-/m0/s1.
What are the key properties of (4S,5S)-1-benzhydryl-5-hydroxy-4-(trifluoromethyl)-3-[1-[4-(trifluoromethyl)-1,3-thiazol-2-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-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-4-yl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 621.61 g/mol, XLogP of 6.34, 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-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-4-yl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 137082642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).