methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazolo[5,4-b]pyridine-6-carboxylate

C28H33FN4O4 — CID 126741343

IUPACmethyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazolo[5,4-b]pyridine-6-carboxylate
SMILESCOC(=O)c1cc(C2CCN(C(=O)OC(C)(C)C)CC2)c2c(C3CCC3)nn(-c3ccc(F)cc3)c2n1
InChIInChI=1S/C28H33FN4O4/c1-28(2,3)37-27(35)32-14-12-17(13-15-32)21-16-22(26(34)36-4)30-25-23(21)24(18-6-5-7-18)31-33(25)20-10-8-19(29)9-11-20/h8-11,16-18H,5-7,12-15H2,1-4H3
InChIKeyJNFVRQCBGQNNAU-UHFFFAOYSA-N
MW508.59 g/mol
LogP5.73
Rot. Bonds4

About methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazolo[5,4-b]pyridine-6-carboxylate

methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazolo[5,4-b]pyridine-6-carboxylate (PubChem CID 126741343) has the molecular formula C28H33FN4O4 and a molecular weight of 508.59 g/mol. Its IUPAC name is methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazolo[5,4-b]pyridine-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazolo[5,4-b]pyridine-6-carboxylate
PubChem CID126741343
Molecular FormulaC28H33FN4O4
Molecular Weight508.59 g/mol
Exact Mass508.25
IUPAC Namemethyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazolo[5,4-b]pyridine-6-carboxylate
SMILESCOC(=O)c1cc(C2CCN(C(=O)OC(C)(C)C)CC2)c2c(C3CCC3)nn(-c3ccc(F)cc3)c2n1
InChIInChI=1S/C28H33FN4O4/c1-28(2,3)37-27(35)32-14-12-17(13-15-32)21-16-22(26(34)36-4)30-25-23(21)24(18-6-5-7-18)31-33(25)20-10-8-19(29)9-11-20/h8-11,16-18H,5-7,12-15H2,1-4H3
InChIKeyJNFVRQCBGQNNAU-UHFFFAOYSA-N
XLogP5.73
TPSA86.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.59
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazolo[5,4-b]pyridine-6-carboxylate?
The IUPAC name of methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazolo[5,4-b]pyridine-6-carboxylate (CID 126741343) is methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazolo[5,4-b]pyridine-6-carboxylate.
What is the SMILES notation for methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazolo[5,4-b]pyridine-6-carboxylate?
The canonical SMILES for methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazolo[5,4-b]pyridine-6-carboxylate is COC(=O)c1cc(C2CCN(C(=O)OC(C)(C)C)CC2)c2c(C3CCC3)nn(-c3ccc(F)cc3)c2n1.
What is the InChIKey of methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazolo[5,4-b]pyridine-6-carboxylate?
The InChIKey is JNFVRQCBGQNNAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN4O4/c1-28(2,3)37-27(35)32-14-12-17(13-15-32)21-16-22(26(34)36-4)30-25-23(21)24(18-6-5-7-18)31-33(25)20-10-8-19(29)9-11-20/h8-11,16-18H,5-7,12-15H2,1-4H3.
What are the key properties of methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazolo[5,4-b]pyridine-6-carboxylate?
methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazolo[5,4-b]pyridine-6-carboxylate has a molecular weight of 508.59 g/mol, XLogP of 5.73, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazolo[5,4-b]pyridine-6-carboxylate is sourced from PubChem (CID 126741343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).