4-[4-[5-[(3-fluoro-1-pyridin-2-ylpyrazole-4-carbonyl)amino]-2-pyridinyl]piperazin-1-yl]benzoic acid

C25H22FN7O3 — CID 70870755

IUPAC4-[4-[5-[(3-fluoro-1-pyridin-2-ylpyrazole-4-carbonyl)amino]-2-pyridinyl]piperazin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CCN(c3ccc(NC(=O)c4cn(-c5ccccn5)nc4F)cn3)CC2)cc1
InChIInChI=1S/C25H22FN7O3/c26-23-20(16-33(30-23)22-3-1-2-10-27-22)24(34)29-18-6-9-21(28-15-18)32-13-11-31(12-14-32)19-7-4-17(5-8-19)25(35)36/h1-10,15-16H,11-14H2,(H,29,34)(H,35,36)
InChIKeyYPTQGDQQDMUIBC-UHFFFAOYSA-N
MW487.50 g/mol
LogP3.08
Rot. Bonds6

About 4-[4-[5-[(3-fluoro-1-pyridin-2-ylpyrazole-4-carbonyl)amino]-2-pyridinyl]piperazin-1-yl]benzoic acid

4-[4-[5-[(3-fluoro-1-pyridin-2-ylpyrazole-4-carbonyl)amino]-2-pyridinyl]piperazin-1-yl]benzoic acid (PubChem CID 70870755) has the molecular formula C25H22FN7O3 and a molecular weight of 487.50 g/mol. Its IUPAC name is 4-[4-[5-[(3-fluoro-1-pyridin-2-ylpyrazole-4-carbonyl)amino]-2-pyridinyl]piperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[5-[(3-fluoro-1-pyridin-2-ylpyrazole-4-carbonyl)amino]-2-pyridinyl]piperazin-1-yl]benzoic acid
PubChem CID70870755
Molecular FormulaC25H22FN7O3
Molecular Weight487.50 g/mol
Exact Mass487.18
IUPAC Name4-[4-[5-[(3-fluoro-1-pyridin-2-ylpyrazole-4-carbonyl)amino]-2-pyridinyl]piperazin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CCN(c3ccc(NC(=O)c4cn(-c5ccccn5)nc4F)cn3)CC2)cc1
InChIInChI=1S/C25H22FN7O3/c26-23-20(16-33(30-23)22-3-1-2-10-27-22)24(34)29-18-6-9-21(28-15-18)32-13-11-31(12-14-32)19-7-4-17(5-8-19)25(35)36/h1-10,15-16H,11-14H2,(H,29,34)(H,35,36)
InChIKeyYPTQGDQQDMUIBC-UHFFFAOYSA-N
XLogP3.08
TPSA116.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.50
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-[(3-fluoro-1-pyridin-2-ylpyrazole-4-carbonyl)amino]-2-pyridinyl]piperazin-1-yl]benzoic acid?
The IUPAC name of 4-[4-[5-[(3-fluoro-1-pyridin-2-ylpyrazole-4-carbonyl)amino]-2-pyridinyl]piperazin-1-yl]benzoic acid (CID 70870755) is 4-[4-[5-[(3-fluoro-1-pyridin-2-ylpyrazole-4-carbonyl)amino]-2-pyridinyl]piperazin-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-[5-[(3-fluoro-1-pyridin-2-ylpyrazole-4-carbonyl)amino]-2-pyridinyl]piperazin-1-yl]benzoic acid?
The canonical SMILES for 4-[4-[5-[(3-fluoro-1-pyridin-2-ylpyrazole-4-carbonyl)amino]-2-pyridinyl]piperazin-1-yl]benzoic acid is O=C(O)c1ccc(N2CCN(c3ccc(NC(=O)c4cn(-c5ccccn5)nc4F)cn3)CC2)cc1.
What is the InChIKey of 4-[4-[5-[(3-fluoro-1-pyridin-2-ylpyrazole-4-carbonyl)amino]-2-pyridinyl]piperazin-1-yl]benzoic acid?
The InChIKey is YPTQGDQQDMUIBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN7O3/c26-23-20(16-33(30-23)22-3-1-2-10-27-22)24(34)29-18-6-9-21(28-15-18)32-13-11-31(12-14-32)19-7-4-17(5-8-19)25(35)36/h1-10,15-16H,11-14H2,(H,29,34)(H,35,36).
What are the key properties of 4-[4-[5-[(3-fluoro-1-pyridin-2-ylpyrazole-4-carbonyl)amino]-2-pyridinyl]piperazin-1-yl]benzoic acid?
4-[4-[5-[(3-fluoro-1-pyridin-2-ylpyrazole-4-carbonyl)amino]-2-pyridinyl]piperazin-1-yl]benzoic acid has a molecular weight of 487.50 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-[(3-fluoro-1-pyridin-2-ylpyrazole-4-carbonyl)amino]-2-pyridinyl]piperazin-1-yl]benzoic acid is sourced from PubChem (CID 70870755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).