2-(2-fluoro-4-pyridinyl)-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-phenylpyridine-4-carboxylic acid

C26H27FN4O4 — CID 58229652

IUPAC2-(2-fluoro-4-pyridinyl)-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-phenylpyridine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(C(=O)O)c(-c3ccccc3)c(-c3ccnc(F)c3)n2)CC1
InChIInChI=1S/C26H27FN4O4/c1-26(2,3)35-25(34)31-13-11-30(12-14-31)21-16-19(24(32)33)22(17-7-5-4-6-8-17)23(29-21)18-9-10-28-20(27)15-18/h4-10,15-16H,11-14H2,1-3H3,(H,32,33)
InChIKeyRHKZKEULJKWOQP-UHFFFAOYSA-N
MW478.52 g/mol
LogP4.70
Rot. Bonds4

About 2-(2-fluoro-4-pyridinyl)-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-phenylpyridine-4-carboxylic acid

2-(2-fluoro-4-pyridinyl)-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-phenylpyridine-4-carboxylic acid (PubChem CID 58229652) has the molecular formula C26H27FN4O4 and a molecular weight of 478.52 g/mol. Its IUPAC name is 2-(2-fluoro-4-pyridinyl)-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-phenylpyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-(2-fluoro-4-pyridinyl)-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-phenylpyridine-4-carboxylic acid
PubChem CID58229652
Molecular FormulaC26H27FN4O4
Molecular Weight478.52 g/mol
Exact Mass478.20
IUPAC Name2-(2-fluoro-4-pyridinyl)-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-phenylpyridine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(C(=O)O)c(-c3ccccc3)c(-c3ccnc(F)c3)n2)CC1
InChIInChI=1S/C26H27FN4O4/c1-26(2,3)35-25(34)31-13-11-30(12-14-31)21-16-19(24(32)33)22(17-7-5-4-6-8-17)23(29-21)18-9-10-28-20(27)15-18/h4-10,15-16H,11-14H2,1-3H3,(H,32,33)
InChIKeyRHKZKEULJKWOQP-UHFFFAOYSA-N
XLogP4.70
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.52
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-(2-fluoro-4-pyridinyl)-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-phenylpyridine-4-carboxylic acid?
The IUPAC name of 2-(2-fluoro-4-pyridinyl)-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-phenylpyridine-4-carboxylic acid (CID 58229652) is 2-(2-fluoro-4-pyridinyl)-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-phenylpyridine-4-carboxylic acid.
What is the SMILES notation for 2-(2-fluoro-4-pyridinyl)-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-phenylpyridine-4-carboxylic acid?
The canonical SMILES for 2-(2-fluoro-4-pyridinyl)-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-phenylpyridine-4-carboxylic acid is CC(C)(C)OC(=O)N1CCN(c2cc(C(=O)O)c(-c3ccccc3)c(-c3ccnc(F)c3)n2)CC1.
What is the InChIKey of 2-(2-fluoro-4-pyridinyl)-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-phenylpyridine-4-carboxylic acid?
The InChIKey is RHKZKEULJKWOQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O4/c1-26(2,3)35-25(34)31-13-11-30(12-14-31)21-16-19(24(32)33)22(17-7-5-4-6-8-17)23(29-21)18-9-10-28-20(27)15-18/h4-10,15-16H,11-14H2,1-3H3,(H,32,33).
What are the key properties of 2-(2-fluoro-4-pyridinyl)-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-phenylpyridine-4-carboxylic acid?
2-(2-fluoro-4-pyridinyl)-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-phenylpyridine-4-carboxylic acid has a molecular weight of 478.52 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-4-pyridinyl)-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-phenylpyridine-4-carboxylic acid is sourced from PubChem (CID 58229652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).