methyl 2-[4-[4-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine-4-carboxylate

C20H19F6N5O4 — CID 136951047

IUPACmethyl 2-[4-[4-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine-4-carboxylate
SMILESCOC(=O)c1cc(N2CCC(c3[nH]nc4c3C(O)(C(F)(F)F)CC(=O)N4)CC2)ncc1C(F)(F)F
InChIInChI=1S/C20H19F6N5O4/c1-35-17(33)10-6-12(27-8-11(10)19(21,22)23)31-4-2-9(3-5-31)15-14-16(30-29-15)28-13(32)7-18(14,34)20(24,25)26/h6,8-9,34H,2-5,7H2,1H3,(H2,28,29,30,32)
InChIKeyMQTDFMBUSOBXJP-UHFFFAOYSA-N
MW507.39 g/mol
LogP3.09
Rot. Bonds3

About methyl 2-[4-[4-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine-4-carboxylate

methyl 2-[4-[4-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine-4-carboxylate (PubChem CID 136951047) has the molecular formula C20H19F6N5O4 and a molecular weight of 507.39 g/mol. Its IUPAC name is methyl 2-[4-[4-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-[4-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine-4-carboxylate
PubChem CID136951047
Molecular FormulaC20H19F6N5O4
Molecular Weight507.39 g/mol
Exact Mass507.13
IUPAC Namemethyl 2-[4-[4-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine-4-carboxylate
SMILESCOC(=O)c1cc(N2CCC(c3[nH]nc4c3C(O)(C(F)(F)F)CC(=O)N4)CC2)ncc1C(F)(F)F
InChIInChI=1S/C20H19F6N5O4/c1-35-17(33)10-6-12(27-8-11(10)19(21,22)23)31-4-2-9(3-5-31)15-14-16(30-29-15)28-13(32)7-18(14,34)20(24,25)26/h6,8-9,34H,2-5,7H2,1H3,(H2,28,29,30,32)
InChIKeyMQTDFMBUSOBXJP-UHFFFAOYSA-N
XLogP3.09
TPSA120.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.39
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl 2-[4-[4-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine-4-carboxylate with MolForge

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Related Compounds

4-hydroxy-4-(trifluoromethyl)-3-[1-[6-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl]-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
CID 136245967
4-Hydroxy-4-(trifluoromethyl)-3-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl}-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one
CID 136245968
3-[1-(5-Chloropyridin-2-yl)piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one
CID 136245969
2-[4-[4-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]pyridine-4-carbonitrile
CID 136245970
4-hydroxy-4-(trifluoromethyl)-3-[1-[6-(trifluoromethyl)pyridin-3-yl]piperidin-4-yl]-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
CID 136245990
3-[1-[6-(difluoromethoxy)pyridin-3-yl]piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
CID 136246006
4-hydroxy-3-[1-[5-(trifluoromethoxy)pyridin-2-yl]piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
CID 136246010
6-[4-[4-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-2-methylpyridine-3-carbonitrile
CID 136951016
4-hydroxy-3-[1-(6-methoxypyridin-2-yl)piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
CID 136951019
3-[1-(5-cyclopropylpyridin-2-yl)piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
CID 136951022
6-[4-[4-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-N,N-dimethyl-3-(trifluoromethyl)pyridine-2-carboxamide
CID 136951024
6-[4-[4-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 136951032

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[4-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine-4-carboxylate?
The IUPAC name of methyl 2-[4-[4-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine-4-carboxylate (CID 136951047) is methyl 2-[4-[4-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine-4-carboxylate.
What is the SMILES notation for methyl 2-[4-[4-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine-4-carboxylate?
The canonical SMILES for methyl 2-[4-[4-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine-4-carboxylate is COC(=O)c1cc(N2CCC(c3[nH]nc4c3C(O)(C(F)(F)F)CC(=O)N4)CC2)ncc1C(F)(F)F.
What is the InChIKey of methyl 2-[4-[4-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine-4-carboxylate?
The InChIKey is MQTDFMBUSOBXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F6N5O4/c1-35-17(33)10-6-12(27-8-11(10)19(21,22)23)31-4-2-9(3-5-31)15-14-16(30-29-15)28-13(32)7-18(14,34)20(24,25)26/h6,8-9,34H,2-5,7H2,1H3,(H2,28,29,30,32).
What are the key properties of methyl 2-[4-[4-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine-4-carboxylate?
methyl 2-[4-[4-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine-4-carboxylate has a molecular weight of 507.39 g/mol, XLogP of 3.09, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[4-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine-4-carboxylate is sourced from PubChem (CID 136951047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).