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

C30H32FN5O3 — CID 126742152

IUPAC1-[3-(3-fluoropyrrolidin-1-yl)phenyl]-4-(4-morpholin-4-ylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid
SMILESCC(C)c1nn(-c2cccc(N3CCC(F)C3)c2)c2nc(C(=O)O)cc(-c3ccc(N4CCOCC4)cc3)c12
InChIInChI=1S/C30H32FN5O3/c1-19(2)28-27-25(20-6-8-22(9-7-20)34-12-14-39-15-13-34)17-26(30(37)38)32-29(27)36(33-28)24-5-3-4-23(16-24)35-11-10-21(31)18-35/h3-9,16-17,19,21H,10-15,18H2,1-2H3,(H,37,38)
InChIKeyLOHCTGWALMECIC-UHFFFAOYSA-N
MW529.62 g/mol
LogP5.29
Rot. Bonds6

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

1-[3-(3-fluoropyrrolidin-1-yl)phenyl]-4-(4-morpholin-4-ylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid (PubChem CID 126742152) has the molecular formula C30H32FN5O3 and a molecular weight of 529.62 g/mol. Its IUPAC name is 1-[3-(3-fluoropyrrolidin-1-yl)phenyl]-4-(4-morpholin-4-ylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name1-[3-(3-fluoropyrrolidin-1-yl)phenyl]-4-(4-morpholin-4-ylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid
PubChem CID126742152
Molecular FormulaC30H32FN5O3
Molecular Weight529.62 g/mol
Exact Mass529.25
IUPAC Name1-[3-(3-fluoropyrrolidin-1-yl)phenyl]-4-(4-morpholin-4-ylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid
SMILESCC(C)c1nn(-c2cccc(N3CCC(F)C3)c2)c2nc(C(=O)O)cc(-c3ccc(N4CCOCC4)cc3)c12
InChIInChI=1S/C30H32FN5O3/c1-19(2)28-27-25(20-6-8-22(9-7-20)34-12-14-39-15-13-34)17-26(30(37)38)32-29(27)36(33-28)24-5-3-4-23(16-24)35-11-10-21(31)18-35/h3-9,16-17,19,21H,10-15,18H2,1-2H3,(H,37,38)
InChIKeyLOHCTGWALMECIC-UHFFFAOYSA-N
XLogP5.29
TPSA83.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.62
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-fluoropyrrolidin-1-yl)phenyl]-4-(4-morpholin-4-ylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid?
The IUPAC name of 1-[3-(3-fluoropyrrolidin-1-yl)phenyl]-4-(4-morpholin-4-ylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid (CID 126742152) is 1-[3-(3-fluoropyrrolidin-1-yl)phenyl]-4-(4-morpholin-4-ylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid.
What is the SMILES notation for 1-[3-(3-fluoropyrrolidin-1-yl)phenyl]-4-(4-morpholin-4-ylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid?
The canonical SMILES for 1-[3-(3-fluoropyrrolidin-1-yl)phenyl]-4-(4-morpholin-4-ylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid is CC(C)c1nn(-c2cccc(N3CCC(F)C3)c2)c2nc(C(=O)O)cc(-c3ccc(N4CCOCC4)cc3)c12.
What is the InChIKey of 1-[3-(3-fluoropyrrolidin-1-yl)phenyl]-4-(4-morpholin-4-ylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid?
The InChIKey is LOHCTGWALMECIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN5O3/c1-19(2)28-27-25(20-6-8-22(9-7-20)34-12-14-39-15-13-34)17-26(30(37)38)32-29(27)36(33-28)24-5-3-4-23(16-24)35-11-10-21(31)18-35/h3-9,16-17,19,21H,10-15,18H2,1-2H3,(H,37,38).
What are the key properties of 1-[3-(3-fluoropyrrolidin-1-yl)phenyl]-4-(4-morpholin-4-ylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid?
1-[3-(3-fluoropyrrolidin-1-yl)phenyl]-4-(4-morpholin-4-ylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid has a molecular weight of 529.62 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-fluoropyrrolidin-1-yl)phenyl]-4-(4-morpholin-4-ylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid is sourced from PubChem (CID 126742152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).