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

C28H36FN5O2 — CID 126741430

IUPACmethyl 1-(4-fluorophenyl)-4-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate
SMILESCOC(=O)c1cc(N2CCC(C3CCN(C)CC3)CC2)c2c(C(C)C)nn(-c3ccc(F)cc3)c2n1
InChIInChI=1S/C28H36FN5O2/c1-18(2)26-25-24(33-15-11-20(12-16-33)19-9-13-32(3)14-10-19)17-23(28(35)36-4)30-27(25)34(31-26)22-7-5-21(29)6-8-22/h5-8,17-20H,9-16H2,1-4H3
InChIKeyOEUKXESGYNCFTG-UHFFFAOYSA-N
MW493.63 g/mol
LogP5.03
Rot. Bonds5

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

methyl 1-(4-fluorophenyl)-4-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate (PubChem CID 126741430) has the molecular formula C28H36FN5O2 and a molecular weight of 493.63 g/mol. Its IUPAC name is methyl 1-(4-fluorophenyl)-4-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-fluorophenyl)-4-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate
PubChem CID126741430
Molecular FormulaC28H36FN5O2
Molecular Weight493.63 g/mol
Exact Mass493.29
IUPAC Namemethyl 1-(4-fluorophenyl)-4-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate
SMILESCOC(=O)c1cc(N2CCC(C3CCN(C)CC3)CC2)c2c(C(C)C)nn(-c3ccc(F)cc3)c2n1
InChIInChI=1S/C28H36FN5O2/c1-18(2)26-25-24(33-15-11-20(12-16-33)19-9-13-32(3)14-10-19)17-23(28(35)36-4)30-27(25)34(31-26)22-7-5-21(29)6-8-22/h5-8,17-20H,9-16H2,1-4H3
InChIKeyOEUKXESGYNCFTG-UHFFFAOYSA-N
XLogP5.03
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.63
LogP ≤ 55.03
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-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate?
The IUPAC name of methyl 1-(4-fluorophenyl)-4-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate (CID 126741430) is methyl 1-(4-fluorophenyl)-4-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate.
What is the SMILES notation for methyl 1-(4-fluorophenyl)-4-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate?
The canonical SMILES for methyl 1-(4-fluorophenyl)-4-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate is COC(=O)c1cc(N2CCC(C3CCN(C)CC3)CC2)c2c(C(C)C)nn(-c3ccc(F)cc3)c2n1.
What is the InChIKey of methyl 1-(4-fluorophenyl)-4-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate?
The InChIKey is OEUKXESGYNCFTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36FN5O2/c1-18(2)26-25-24(33-15-11-20(12-16-33)19-9-13-32(3)14-10-19)17-23(28(35)36-4)30-27(25)34(31-26)22-7-5-21(29)6-8-22/h5-8,17-20H,9-16H2,1-4H3.
What are the key properties of methyl 1-(4-fluorophenyl)-4-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate?
methyl 1-(4-fluorophenyl)-4-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate has a molecular weight of 493.63 g/mol, XLogP of 5.03, 5 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-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate is sourced from PubChem (CID 126741430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).