benzyl 2-[4-[(5R)-5-hydroxy-6-oxo-4-(trifluoromethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine-4-carboxylate

C26H23F6N5O4 — CID 136962940

IUPACbenzyl 2-[4-[(5R)-5-hydroxy-6-oxo-4-(trifluoromethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine-4-carboxylate
SMILESO=C(OCc1ccccc1)c1cc(N2CCC(c3[nH]nc4c3C(C(F)(F)F)[C@@H](O)C(=O)N4)CC2)ncc1C(F)(F)F
InChIInChI=1S/C26H23F6N5O4/c27-25(28,29)16-11-33-17(10-15(16)24(40)41-12-13-4-2-1-3-5-13)37-8-6-14(7-9-37)20-18-19(26(30,31)32)21(38)23(39)34-22(18)36-35-20/h1-5,10-11,14,19,21,38H,6-9,12H2,(H2,34,35,36,39)/t19?,21-/m1/s1
InChIKeyQJPHSSYPHHHALA-VGAJERRHSA-N
MW583.49 g/mol
LogP4.52
Rot. Bonds5

About benzyl 2-[4-[(5R)-5-hydroxy-6-oxo-4-(trifluoromethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine-4-carboxylate

benzyl 2-[4-[(5R)-5-hydroxy-6-oxo-4-(trifluoromethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine-4-carboxylate (PubChem CID 136962940) has the molecular formula C26H23F6N5O4 and a molecular weight of 583.49 g/mol. Its IUPAC name is benzyl 2-[4-[(5R)-5-hydroxy-6-oxo-4-(trifluoromethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine-4-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[4-[(5R)-5-hydroxy-6-oxo-4-(trifluoromethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine-4-carboxylate
PubChem CID136962940
Molecular FormulaC26H23F6N5O4
Molecular Weight583.49 g/mol
Exact Mass583.17
IUPAC Namebenzyl 2-[4-[(5R)-5-hydroxy-6-oxo-4-(trifluoromethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine-4-carboxylate
SMILESO=C(OCc1ccccc1)c1cc(N2CCC(c3[nH]nc4c3C(C(F)(F)F)[C@@H](O)C(=O)N4)CC2)ncc1C(F)(F)F
InChIInChI=1S/C26H23F6N5O4/c27-25(28,29)16-11-33-17(10-15(16)24(40)41-12-13-4-2-1-3-5-13)37-8-6-14(7-9-37)20-18-19(26(30,31)32)21(38)23(39)34-22(18)36-35-20/h1-5,10-11,14,19,21,38H,6-9,12H2,(H2,34,35,36,39)/t19?,21-/m1/s1
InChIKeyQJPHSSYPHHHALA-VGAJERRHSA-N
XLogP4.52
TPSA120.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.49
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze benzyl 2-[4-[(5R)-5-hydroxy-6-oxo-4-(trifluoromethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[4-[(5R)-5-hydroxy-6-oxo-4-(trifluoromethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine-4-carboxylate?
The IUPAC name of benzyl 2-[4-[(5R)-5-hydroxy-6-oxo-4-(trifluoromethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine-4-carboxylate (CID 136962940) is benzyl 2-[4-[(5R)-5-hydroxy-6-oxo-4-(trifluoromethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine-4-carboxylate.
What is the SMILES notation for benzyl 2-[4-[(5R)-5-hydroxy-6-oxo-4-(trifluoromethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine-4-carboxylate?
The canonical SMILES for benzyl 2-[4-[(5R)-5-hydroxy-6-oxo-4-(trifluoromethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine-4-carboxylate is O=C(OCc1ccccc1)c1cc(N2CCC(c3[nH]nc4c3C(C(F)(F)F)[C@@H](O)C(=O)N4)CC2)ncc1C(F)(F)F.
What is the InChIKey of benzyl 2-[4-[(5R)-5-hydroxy-6-oxo-4-(trifluoromethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine-4-carboxylate?
The InChIKey is QJPHSSYPHHHALA-VGAJERRHSA-N. The full InChI is InChI=1S/C26H23F6N5O4/c27-25(28,29)16-11-33-17(10-15(16)24(40)41-12-13-4-2-1-3-5-13)37-8-6-14(7-9-37)20-18-19(26(30,31)32)21(38)23(39)34-22(18)36-35-20/h1-5,10-11,14,19,21,38H,6-9,12H2,(H2,34,35,36,39)/t19?,21-/m1/s1.
What are the key properties of benzyl 2-[4-[(5R)-5-hydroxy-6-oxo-4-(trifluoromethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine-4-carboxylate?
benzyl 2-[4-[(5R)-5-hydroxy-6-oxo-4-(trifluoromethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine-4-carboxylate has a molecular weight of 583.49 g/mol, XLogP of 4.52, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[4-[(5R)-5-hydroxy-6-oxo-4-(trifluoromethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-5-(trifluoromethyl)pyridine-4-carboxylate is sourced from PubChem (CID 136962940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).