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

C30H29F3N6O2 — CID 137249419

IUPAC(4S,5R)-1-benzhydryl-5-hydroxy-4-methyl-3-[1-[6-(trifluoromethyl)pyridazin-3-yl]piperidin-4-yl]-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-6-one
SMILESC[C@H]1c2c(C3CCN(c4ccc(C(F)(F)F)nn4)CC3)nn(C(c3ccccc3)c3ccccc3)c2NC(=O)[C@@H]1O
InChIInChI=1S/C30H29F3N6O2/c1-18-24-25(19-14-16-38(17-15-19)23-13-12-22(35-36-23)30(31,32)33)37-39(28(24)34-29(41)27(18)40)26(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-13,18-19,26-27,40H,14-17H2,1H3,(H,34,41)/t18-,27+/m0/s1
InChIKeyIGPSRSKQQVIDJX-XRHLQHRESA-N
MW562.60 g/mol
LogP5.13
Rot. Bonds5

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

(4S,5R)-1-benzhydryl-5-hydroxy-4-methyl-3-[1-[6-(trifluoromethyl)pyridazin-3-yl]piperidin-4-yl]-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-6-one (PubChem CID 137249419) has the molecular formula C30H29F3N6O2 and a molecular weight of 562.60 g/mol. Its IUPAC name is (4S,5R)-1-benzhydryl-5-hydroxy-4-methyl-3-[1-[6-(trifluoromethyl)pyridazin-3-yl]piperidin-4-yl]-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-6-one.

Molecular Properties

Compound Name(4S,5R)-1-benzhydryl-5-hydroxy-4-methyl-3-[1-[6-(trifluoromethyl)pyridazin-3-yl]piperidin-4-yl]-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-6-one
PubChem CID137249419
Molecular FormulaC30H29F3N6O2
Molecular Weight562.60 g/mol
Exact Mass562.23
IUPAC Name(4S,5R)-1-benzhydryl-5-hydroxy-4-methyl-3-[1-[6-(trifluoromethyl)pyridazin-3-yl]piperidin-4-yl]-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-6-one
SMILESC[C@H]1c2c(C3CCN(c4ccc(C(F)(F)F)nn4)CC3)nn(C(c3ccccc3)c3ccccc3)c2NC(=O)[C@@H]1O
InChIInChI=1S/C30H29F3N6O2/c1-18-24-25(19-14-16-38(17-15-19)23-13-12-22(35-36-23)30(31,32)33)37-39(28(24)34-29(41)27(18)40)26(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-13,18-19,26-27,40H,14-17H2,1H3,(H,34,41)/t18-,27+/m0/s1
InChIKeyIGPSRSKQQVIDJX-XRHLQHRESA-N
XLogP5.13
TPSA96.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.60
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-1-benzhydryl-5-hydroxy-4-methyl-3-[1-[6-(trifluoromethyl)pyridazin-3-yl]piperidin-4-yl]-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-6-one?
The IUPAC name of (4S,5R)-1-benzhydryl-5-hydroxy-4-methyl-3-[1-[6-(trifluoromethyl)pyridazin-3-yl]piperidin-4-yl]-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-6-one (CID 137249419) is (4S,5R)-1-benzhydryl-5-hydroxy-4-methyl-3-[1-[6-(trifluoromethyl)pyridazin-3-yl]piperidin-4-yl]-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-6-one.
What is the SMILES notation for (4S,5R)-1-benzhydryl-5-hydroxy-4-methyl-3-[1-[6-(trifluoromethyl)pyridazin-3-yl]piperidin-4-yl]-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-6-one?
The canonical SMILES for (4S,5R)-1-benzhydryl-5-hydroxy-4-methyl-3-[1-[6-(trifluoromethyl)pyridazin-3-yl]piperidin-4-yl]-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-6-one is C[C@H]1c2c(C3CCN(c4ccc(C(F)(F)F)nn4)CC3)nn(C(c3ccccc3)c3ccccc3)c2NC(=O)[C@@H]1O.
What is the InChIKey of (4S,5R)-1-benzhydryl-5-hydroxy-4-methyl-3-[1-[6-(trifluoromethyl)pyridazin-3-yl]piperidin-4-yl]-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-6-one?
The InChIKey is IGPSRSKQQVIDJX-XRHLQHRESA-N. The full InChI is InChI=1S/C30H29F3N6O2/c1-18-24-25(19-14-16-38(17-15-19)23-13-12-22(35-36-23)30(31,32)33)37-39(28(24)34-29(41)27(18)40)26(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-13,18-19,26-27,40H,14-17H2,1H3,(H,34,41)/t18-,27+/m0/s1.
What are the key properties of (4S,5R)-1-benzhydryl-5-hydroxy-4-methyl-3-[1-[6-(trifluoromethyl)pyridazin-3-yl]piperidin-4-yl]-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-6-one?
(4S,5R)-1-benzhydryl-5-hydroxy-4-methyl-3-[1-[6-(trifluoromethyl)pyridazin-3-yl]piperidin-4-yl]-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-6-one has a molecular weight of 562.60 g/mol, XLogP of 5.13, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-1-benzhydryl-5-hydroxy-4-methyl-3-[1-[6-(trifluoromethyl)pyridazin-3-yl]piperidin-4-yl]-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-6-one is sourced from PubChem (CID 137249419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).