ethyl 1-(2-fluoro-4-pyridinyl)-4-(4-methoxypiperidin-1-yl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate

C23H28FN5O3 — CID 126741868

IUPACethyl 1-(2-fluoro-4-pyridinyl)-4-(4-methoxypiperidin-1-yl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate
SMILESCCOC(=O)c1cc(N2CCC(OC)CC2)c2c(C(C)C)nn(-c3ccnc(F)c3)c2n1
InChIInChI=1S/C23H28FN5O3/c1-5-32-23(30)17-13-18(28-10-7-16(31-4)8-11-28)20-21(14(2)3)27-29(22(20)26-17)15-6-9-25-19(24)12-15/h6,9,12-14,16H,5,7-8,10-11H2,1-4H3
InChIKeyYCIJCQIXRDRFQL-UHFFFAOYSA-N
MW441.51 g/mol
LogP3.87
Rot. Bonds6

About ethyl 1-(2-fluoro-4-pyridinyl)-4-(4-methoxypiperidin-1-yl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate

ethyl 1-(2-fluoro-4-pyridinyl)-4-(4-methoxypiperidin-1-yl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate (PubChem CID 126741868) has the molecular formula C23H28FN5O3 and a molecular weight of 441.51 g/mol. Its IUPAC name is ethyl 1-(2-fluoro-4-pyridinyl)-4-(4-methoxypiperidin-1-yl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-fluoro-4-pyridinyl)-4-(4-methoxypiperidin-1-yl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate
PubChem CID126741868
Molecular FormulaC23H28FN5O3
Molecular Weight441.51 g/mol
Exact Mass441.22
IUPAC Nameethyl 1-(2-fluoro-4-pyridinyl)-4-(4-methoxypiperidin-1-yl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate
SMILESCCOC(=O)c1cc(N2CCC(OC)CC2)c2c(C(C)C)nn(-c3ccnc(F)c3)c2n1
InChIInChI=1S/C23H28FN5O3/c1-5-32-23(30)17-13-18(28-10-7-16(31-4)8-11-28)20-21(14(2)3)27-29(22(20)26-17)15-6-9-25-19(24)12-15/h6,9,12-14,16H,5,7-8,10-11H2,1-4H3
InChIKeyYCIJCQIXRDRFQL-UHFFFAOYSA-N
XLogP3.87
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-fluoro-4-pyridinyl)-4-(4-methoxypiperidin-1-yl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate?
The IUPAC name of ethyl 1-(2-fluoro-4-pyridinyl)-4-(4-methoxypiperidin-1-yl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate (CID 126741868) is ethyl 1-(2-fluoro-4-pyridinyl)-4-(4-methoxypiperidin-1-yl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate.
What is the SMILES notation for ethyl 1-(2-fluoro-4-pyridinyl)-4-(4-methoxypiperidin-1-yl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate?
The canonical SMILES for ethyl 1-(2-fluoro-4-pyridinyl)-4-(4-methoxypiperidin-1-yl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate is CCOC(=O)c1cc(N2CCC(OC)CC2)c2c(C(C)C)nn(-c3ccnc(F)c3)c2n1.
What is the InChIKey of ethyl 1-(2-fluoro-4-pyridinyl)-4-(4-methoxypiperidin-1-yl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate?
The InChIKey is YCIJCQIXRDRFQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN5O3/c1-5-32-23(30)17-13-18(28-10-7-16(31-4)8-11-28)20-21(14(2)3)27-29(22(20)26-17)15-6-9-25-19(24)12-15/h6,9,12-14,16H,5,7-8,10-11H2,1-4H3.
What are the key properties of ethyl 1-(2-fluoro-4-pyridinyl)-4-(4-methoxypiperidin-1-yl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate?
ethyl 1-(2-fluoro-4-pyridinyl)-4-(4-methoxypiperidin-1-yl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate has a molecular weight of 441.51 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-fluoro-4-pyridinyl)-4-(4-methoxypiperidin-1-yl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate is sourced from PubChem (CID 126741868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).