ethyl 1-[3-(3-fluoropyrrolidin-1-yl)phenyl]-4-(4-morpholin-4-ylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate

C32H36FN5O3 — CID 126742631

IUPACethyl 1-[3-(3-fluoropyrrolidin-1-yl)phenyl]-4-(4-morpholin-4-ylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(N3CCOCC3)cc2)c2c(C(C)C)nn(-c3cccc(N4CCC(F)C4)c3)c2n1
InChIInChI=1S/C32H36FN5O3/c1-4-41-32(39)28-19-27(22-8-10-24(11-9-22)36-14-16-40-17-15-36)29-30(21(2)3)35-38(31(29)34-28)26-7-5-6-25(18-26)37-13-12-23(33)20-37/h5-11,18-19,21,23H,4,12-17,20H2,1-3H3
InChIKeyNRJZYVFQZVSEHT-UHFFFAOYSA-N
MW557.67 g/mol
LogP5.77
Rot. Bonds7

About ethyl 1-[3-(3-fluoropyrrolidin-1-yl)phenyl]-4-(4-morpholin-4-ylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate

ethyl 1-[3-(3-fluoropyrrolidin-1-yl)phenyl]-4-(4-morpholin-4-ylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate (PubChem CID 126742631) has the molecular formula C32H36FN5O3 and a molecular weight of 557.67 g/mol. Its IUPAC name is ethyl 1-[3-(3-fluoropyrrolidin-1-yl)phenyl]-4-(4-morpholin-4-ylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-(3-fluoropyrrolidin-1-yl)phenyl]-4-(4-morpholin-4-ylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate
PubChem CID126742631
Molecular FormulaC32H36FN5O3
Molecular Weight557.67 g/mol
Exact Mass557.28
IUPAC Nameethyl 1-[3-(3-fluoropyrrolidin-1-yl)phenyl]-4-(4-morpholin-4-ylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(N3CCOCC3)cc2)c2c(C(C)C)nn(-c3cccc(N4CCC(F)C4)c3)c2n1
InChIInChI=1S/C32H36FN5O3/c1-4-41-32(39)28-19-27(22-8-10-24(11-9-22)36-14-16-40-17-15-36)29-30(21(2)3)35-38(31(29)34-28)26-7-5-6-25(18-26)37-13-12-23(33)20-37/h5-11,18-19,21,23H,4,12-17,20H2,1-3H3
InChIKeyNRJZYVFQZVSEHT-UHFFFAOYSA-N
XLogP5.77
TPSA72.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.67
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(3-fluoropyrrolidin-1-yl)phenyl]-4-(4-morpholin-4-ylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate?
The IUPAC name of ethyl 1-[3-(3-fluoropyrrolidin-1-yl)phenyl]-4-(4-morpholin-4-ylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate (CID 126742631) is ethyl 1-[3-(3-fluoropyrrolidin-1-yl)phenyl]-4-(4-morpholin-4-ylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate.
What is the SMILES notation for ethyl 1-[3-(3-fluoropyrrolidin-1-yl)phenyl]-4-(4-morpholin-4-ylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate?
The canonical SMILES for ethyl 1-[3-(3-fluoropyrrolidin-1-yl)phenyl]-4-(4-morpholin-4-ylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate is CCOC(=O)c1cc(-c2ccc(N3CCOCC3)cc2)c2c(C(C)C)nn(-c3cccc(N4CCC(F)C4)c3)c2n1.
What is the InChIKey of ethyl 1-[3-(3-fluoropyrrolidin-1-yl)phenyl]-4-(4-morpholin-4-ylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate?
The InChIKey is NRJZYVFQZVSEHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36FN5O3/c1-4-41-32(39)28-19-27(22-8-10-24(11-9-22)36-14-16-40-17-15-36)29-30(21(2)3)35-38(31(29)34-28)26-7-5-6-25(18-26)37-13-12-23(33)20-37/h5-11,18-19,21,23H,4,12-17,20H2,1-3H3.
What are the key properties of ethyl 1-[3-(3-fluoropyrrolidin-1-yl)phenyl]-4-(4-morpholin-4-ylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate?
ethyl 1-[3-(3-fluoropyrrolidin-1-yl)phenyl]-4-(4-morpholin-4-ylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate has a molecular weight of 557.67 g/mol, XLogP of 5.77, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-(3-fluoropyrrolidin-1-yl)phenyl]-4-(4-morpholin-4-ylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate is sourced from PubChem (CID 126742631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).