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

C27H33FN4O4 — CID 126742073

IUPACmethyl 1-(4-fluorophenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate
SMILESCOC(=O)c1cc(C2CCN(C(=O)OC(C)(C)C)CC2)c2c(C(C)C)nn(-c3ccc(F)cc3)c2n1
InChIInChI=1S/C27H33FN4O4/c1-16(2)23-22-20(17-11-13-31(14-12-17)26(34)36-27(3,4)5)15-21(25(33)35-6)29-24(22)32(30-23)19-9-7-18(28)8-10-19/h7-10,15-17H,11-14H2,1-6H3
InChIKeyVGXBNKUEQJQMGJ-UHFFFAOYSA-N
MW496.58 g/mol
LogP5.58
Rot. Bonds4

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

methyl 1-(4-fluorophenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate (PubChem CID 126742073) has the molecular formula C27H33FN4O4 and a molecular weight of 496.58 g/mol. Its IUPAC name is methyl 1-(4-fluorophenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-fluorophenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate
PubChem CID126742073
Molecular FormulaC27H33FN4O4
Molecular Weight496.58 g/mol
Exact Mass496.25
IUPAC Namemethyl 1-(4-fluorophenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate
SMILESCOC(=O)c1cc(C2CCN(C(=O)OC(C)(C)C)CC2)c2c(C(C)C)nn(-c3ccc(F)cc3)c2n1
InChIInChI=1S/C27H33FN4O4/c1-16(2)23-22-20(17-11-13-31(14-12-17)26(34)36-27(3,4)5)15-21(25(33)35-6)29-24(22)32(30-23)19-9-7-18(28)8-10-19/h7-10,15-17H,11-14H2,1-6H3
InChIKeyVGXBNKUEQJQMGJ-UHFFFAOYSA-N
XLogP5.58
TPSA86.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.58
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-fluorophenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate?
The IUPAC name of methyl 1-(4-fluorophenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate (CID 126742073) is methyl 1-(4-fluorophenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate.
What is the SMILES notation for methyl 1-(4-fluorophenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate?
The canonical SMILES for methyl 1-(4-fluorophenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate is COC(=O)c1cc(C2CCN(C(=O)OC(C)(C)C)CC2)c2c(C(C)C)nn(-c3ccc(F)cc3)c2n1.
What is the InChIKey of methyl 1-(4-fluorophenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate?
The InChIKey is VGXBNKUEQJQMGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN4O4/c1-16(2)23-22-20(17-11-13-31(14-12-17)26(34)36-27(3,4)5)15-21(25(33)35-6)29-24(22)32(30-23)19-9-7-18(28)8-10-19/h7-10,15-17H,11-14H2,1-6H3.
What are the key properties of methyl 1-(4-fluorophenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate?
methyl 1-(4-fluorophenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate has a molecular weight of 496.58 g/mol, XLogP of 5.58, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-fluorophenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate is sourced from PubChem (CID 126742073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).