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

C30H26F6N6O2 — CID 137082588

IUPAC1-benzhydryl-5-hydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)pyrazin-2-yl]piperidin-4-yl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESO=C1Nc2c(c(C3CCN(c4cnc(C(F)(F)F)cn4)CC3)nn2C(c2ccccc2)c2ccccc2)C(C(F)(F)F)C1O
InChIInChI=1S/C30H26F6N6O2/c31-29(32,33)20-15-38-21(16-37-20)41-13-11-17(12-14-41)24-22-23(30(34,35)36)26(43)28(44)39-27(22)42(40-24)25(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-10,15-17,23,25-26,43H,11-14H2,(H,39,44)
InChIKeyCFOOIQSORGMGGD-UHFFFAOYSA-N
MW616.57 g/mol
LogP5.67
Rot. Bonds5

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

1-benzhydryl-5-hydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)pyrazin-2-yl]piperidin-4-yl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 137082588) has the molecular formula C30H26F6N6O2 and a molecular weight of 616.57 g/mol. Its IUPAC name is 1-benzhydryl-5-hydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)pyrazin-2-yl]piperidin-4-yl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name1-benzhydryl-5-hydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)pyrazin-2-yl]piperidin-4-yl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
PubChem CID137082588
Molecular FormulaC30H26F6N6O2
Molecular Weight616.57 g/mol
Exact Mass616.20
IUPAC Name1-benzhydryl-5-hydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)pyrazin-2-yl]piperidin-4-yl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESO=C1Nc2c(c(C3CCN(c4cnc(C(F)(F)F)cn4)CC3)nn2C(c2ccccc2)c2ccccc2)C(C(F)(F)F)C1O
InChIInChI=1S/C30H26F6N6O2/c31-29(32,33)20-15-38-21(16-37-20)41-13-11-17(12-14-41)24-22-23(30(34,35)36)26(43)28(44)39-27(22)42(40-24)25(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-10,15-17,23,25-26,43H,11-14H2,(H,39,44)
InChIKeyCFOOIQSORGMGGD-UHFFFAOYSA-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
6-[4-[(4R,5R)-5-hydroxy-6-oxo-4-(trifluoromethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 136962928
5-[4-[(4R,5R)-5-hydroxy-6-oxo-4-(trifluoromethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-3-methylpyridine-2-carbonitrile
CID 136962929
5-[4-[(4R,5R)-5-hydroxy-6-oxo-4-(trifluoromethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]pyridine-3-carbonitrile
CID 136962930
(4R,5R)-3-[1-(5-chloropyridin-2-yl)piperidin-4-yl]-5-hydroxy-4-(trifluoromethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
CID 136962950
(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
5-[4-[(4R,5R)-5-hydroxy-6-oxo-4-(trifluoromethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]pyrazine-2-carbonitrile
CID 136962960
4,5-dihydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl]-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
CID 136962962
3-fluoro-5-[4-[(4R,5R)-5-hydroxy-6-oxo-4-(trifluoromethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]pyridine-2-carbonitrile
CID 136962966
6-[4-[(4S,5S)-5-hydroxy-6-oxo-4-(trifluoromethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 137082617
(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

Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-5-hydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)pyrazin-2-yl]piperidin-4-yl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of 1-benzhydryl-5-hydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)pyrazin-2-yl]piperidin-4-yl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (CID 137082588) is 1-benzhydryl-5-hydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)pyrazin-2-yl]piperidin-4-yl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.
What is the SMILES notation for 1-benzhydryl-5-hydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)pyrazin-2-yl]piperidin-4-yl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for 1-benzhydryl-5-hydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)pyrazin-2-yl]piperidin-4-yl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is O=C1Nc2c(c(C3CCN(c4cnc(C(F)(F)F)cn4)CC3)nn2C(c2ccccc2)c2ccccc2)C(C(F)(F)F)C1O.
What is the InChIKey of 1-benzhydryl-5-hydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)pyrazin-2-yl]piperidin-4-yl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The InChIKey is CFOOIQSORGMGGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F6N6O2/c31-29(32,33)20-15-38-21(16-37-20)41-13-11-17(12-14-41)24-22-23(30(34,35)36)26(43)28(44)39-27(22)42(40-24)25(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-10,15-17,23,25-26,43H,11-14H2,(H,39,44).
What are the key properties of 1-benzhydryl-5-hydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)pyrazin-2-yl]piperidin-4-yl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
1-benzhydryl-5-hydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)pyrazin-2-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 1-benzhydryl-5-hydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)pyrazin-2-yl]piperidin-4-yl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 137082588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).