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

C32H41FN6O4 — CID 126742621

IUPACmethyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate
SMILESCOC(=O)c1cc(N2CCC(N3CCN(C(=O)OC(C)(C)C)CC3)CC2)c2c(C3CCC3)nn(-c3ccc(F)cc3)c2n1
InChIInChI=1S/C32H41FN6O4/c1-32(2,3)43-31(41)38-18-16-36(17-19-38)23-12-14-37(15-13-23)26-20-25(30(40)42-4)34-29-27(26)28(21-6-5-7-21)35-39(29)24-10-8-22(33)9-11-24/h8-11,20-21,23H,5-7,12-19H2,1-4H3
InChIKeyPGGOAFJGSNOKEZ-UHFFFAOYSA-N
MW592.72 g/mol
LogP5.14
Rot. Bonds5

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

methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate (PubChem CID 126742621) has the molecular formula C32H41FN6O4 and a molecular weight of 592.72 g/mol. Its IUPAC name is methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate
PubChem CID126742621
Molecular FormulaC32H41FN6O4
Molecular Weight592.72 g/mol
Exact Mass592.32
IUPAC Namemethyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate
SMILESCOC(=O)c1cc(N2CCC(N3CCN(C(=O)OC(C)(C)C)CC3)CC2)c2c(C3CCC3)nn(-c3ccc(F)cc3)c2n1
InChIInChI=1S/C32H41FN6O4/c1-32(2,3)43-31(41)38-18-16-36(17-19-38)23-12-14-37(15-13-23)26-20-25(30(40)42-4)34-29-27(26)28(21-6-5-7-21)35-39(29)24-10-8-22(33)9-11-24/h8-11,20-21,23H,5-7,12-19H2,1-4H3
InChIKeyPGGOAFJGSNOKEZ-UHFFFAOYSA-N
XLogP5.14
TPSA93.03 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.72
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate?
The IUPAC name of methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate (CID 126742621) is methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate.
What is the SMILES notation for methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate?
The canonical SMILES for methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate is COC(=O)c1cc(N2CCC(N3CCN(C(=O)OC(C)(C)C)CC3)CC2)c2c(C3CCC3)nn(-c3ccc(F)cc3)c2n1.
What is the InChIKey of methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate?
The InChIKey is PGGOAFJGSNOKEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41FN6O4/c1-32(2,3)43-31(41)38-18-16-36(17-19-38)23-12-14-37(15-13-23)26-20-25(30(40)42-4)34-29-27(26)28(21-6-5-7-21)35-39(29)24-10-8-22(33)9-11-24/h8-11,20-21,23H,5-7,12-19H2,1-4H3.
What are the key properties of methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate?
methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate has a molecular weight of 592.72 g/mol, XLogP of 5.14, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate is sourced from PubChem (CID 126742621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).