1-(4-fluorophenyl)-6-[4-(2-methylpropoxycarbonyl)piperazin-1-yl]-3-pentan-3-ylpyrazolo[5,4-b]pyridine-4-carboxylic acid

C27H34FN5O4 — CID 166163680

IUPAC1-(4-fluorophenyl)-6-[4-(2-methylpropoxycarbonyl)piperazin-1-yl]-3-pentan-3-ylpyrazolo[5,4-b]pyridine-4-carboxylic acid
SMILESCCC(CC)c1nn(-c2ccc(F)cc2)c2nc(N3CCN(C(=O)OCC(C)C)CC3)cc(C(=O)O)c12
InChIInChI=1S/C27H34FN5O4/c1-5-18(6-2)24-23-21(26(34)35)15-22(29-25(23)33(30-24)20-9-7-19(28)8-10-20)31-11-13-32(14-12-31)27(36)37-16-17(3)4/h7-10,15,17-18H,5-6,11-14,16H2,1-4H3,(H,34,35)
InChIKeyHISOUHMSGUISKF-UHFFFAOYSA-N
MW511.60 g/mol
LogP5.08
Rot. Bonds8

About 1-(4-fluorophenyl)-6-[4-(2-methylpropoxycarbonyl)piperazin-1-yl]-3-pentan-3-ylpyrazolo[5,4-b]pyridine-4-carboxylic acid

1-(4-fluorophenyl)-6-[4-(2-methylpropoxycarbonyl)piperazin-1-yl]-3-pentan-3-ylpyrazolo[5,4-b]pyridine-4-carboxylic acid (PubChem CID 166163680) has the molecular formula C27H34FN5O4 and a molecular weight of 511.60 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-6-[4-(2-methylpropoxycarbonyl)piperazin-1-yl]-3-pentan-3-ylpyrazolo[5,4-b]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name1-(4-fluorophenyl)-6-[4-(2-methylpropoxycarbonyl)piperazin-1-yl]-3-pentan-3-ylpyrazolo[5,4-b]pyridine-4-carboxylic acid
PubChem CID166163680
Molecular FormulaC27H34FN5O4
Molecular Weight511.60 g/mol
Exact Mass511.26
IUPAC Name1-(4-fluorophenyl)-6-[4-(2-methylpropoxycarbonyl)piperazin-1-yl]-3-pentan-3-ylpyrazolo[5,4-b]pyridine-4-carboxylic acid
SMILESCCC(CC)c1nn(-c2ccc(F)cc2)c2nc(N3CCN(C(=O)OCC(C)C)CC3)cc(C(=O)O)c12
InChIInChI=1S/C27H34FN5O4/c1-5-18(6-2)24-23-21(26(34)35)15-22(29-25(23)33(30-24)20-9-7-19(28)8-10-20)31-11-13-32(14-12-31)27(36)37-16-17(3)4/h7-10,15,17-18H,5-6,11-14,16H2,1-4H3,(H,34,35)
InChIKeyHISOUHMSGUISKF-UHFFFAOYSA-N
XLogP5.08
TPSA100.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.60
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-6-[4-(2-methylpropoxycarbonyl)piperazin-1-yl]-3-pentan-3-ylpyrazolo[5,4-b]pyridine-4-carboxylic acid?
The IUPAC name of 1-(4-fluorophenyl)-6-[4-(2-methylpropoxycarbonyl)piperazin-1-yl]-3-pentan-3-ylpyrazolo[5,4-b]pyridine-4-carboxylic acid (CID 166163680) is 1-(4-fluorophenyl)-6-[4-(2-methylpropoxycarbonyl)piperazin-1-yl]-3-pentan-3-ylpyrazolo[5,4-b]pyridine-4-carboxylic acid.
What is the SMILES notation for 1-(4-fluorophenyl)-6-[4-(2-methylpropoxycarbonyl)piperazin-1-yl]-3-pentan-3-ylpyrazolo[5,4-b]pyridine-4-carboxylic acid?
The canonical SMILES for 1-(4-fluorophenyl)-6-[4-(2-methylpropoxycarbonyl)piperazin-1-yl]-3-pentan-3-ylpyrazolo[5,4-b]pyridine-4-carboxylic acid is CCC(CC)c1nn(-c2ccc(F)cc2)c2nc(N3CCN(C(=O)OCC(C)C)CC3)cc(C(=O)O)c12.
What is the InChIKey of 1-(4-fluorophenyl)-6-[4-(2-methylpropoxycarbonyl)piperazin-1-yl]-3-pentan-3-ylpyrazolo[5,4-b]pyridine-4-carboxylic acid?
The InChIKey is HISOUHMSGUISKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN5O4/c1-5-18(6-2)24-23-21(26(34)35)15-22(29-25(23)33(30-24)20-9-7-19(28)8-10-20)31-11-13-32(14-12-31)27(36)37-16-17(3)4/h7-10,15,17-18H,5-6,11-14,16H2,1-4H3,(H,34,35).
What are the key properties of 1-(4-fluorophenyl)-6-[4-(2-methylpropoxycarbonyl)piperazin-1-yl]-3-pentan-3-ylpyrazolo[5,4-b]pyridine-4-carboxylic acid?
1-(4-fluorophenyl)-6-[4-(2-methylpropoxycarbonyl)piperazin-1-yl]-3-pentan-3-ylpyrazolo[5,4-b]pyridine-4-carboxylic acid has a molecular weight of 511.60 g/mol, XLogP of 5.08, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-6-[4-(2-methylpropoxycarbonyl)piperazin-1-yl]-3-pentan-3-ylpyrazolo[5,4-b]pyridine-4-carboxylic acid is sourced from PubChem (CID 166163680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).