butanedioic acid;2-[[4-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]-3,5-dimethylpyridine

C28H29FN4O5 — CID 51353527

About butanedioic acid;2-[[4-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]-3,5-dimethylpyridine

butanedioic acid;2-[[4-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]-3,5-dimethylpyridine (PubChem CID 51353527) has the molecular formula C28H29FN4O5 and a molecular weight of 520.56 g/mol. Its IUPAC name is butanedioic acid;2-[[4-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]-3,5-dimethylpyridine.

Molecular Properties

• Compound Name: butanedioic acid;2-[[4-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]-3,5-dimethylpyridine
• PubChem CID: 51353527
• Molecular Formula: C28H29FN4O5
• Molecular Weight: 520.56 g/mol
• Exact Mass: 520.21
• IUPAC Name: butanedioic acid;2-[[4-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]-3,5-dimethylpyridine
• SMILES: Cc1cnc(COc2ccc(-c3nn(CCF)cc3-c3ccncc3)cc2)c(C)c1.O=C(O)CCC(=O)O
• InChI: InChI=1S/C24H23FN4O.C4H6O4/c1-17-13-18(2)23(27-14-17)16-30-21-5-3-20(4-6-21)24-22(15-29(28-24)12-9-25)19-7-10-26-11-8-19;5-3(6)1-2-4(7)8/h3-8,10-11,13-15H,9,12,16H2,1-2H3;1-2H2,(H,5,6)(H,7,8)
• InChIKey: QPNNQAFFKCEQSS-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 127.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.56
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of butanedioic acid;2-[[4-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]-3,5-dimethylpyridine?

The IUPAC name of butanedioic acid;2-[[4-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]-3,5-dimethylpyridine (CID 51353527) is butanedioic acid;2-[[4-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]-3,5-dimethylpyridine.

What is the SMILES notation for butanedioic acid;2-[[4-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]-3,5-dimethylpyridine?

The canonical SMILES for butanedioic acid;2-[[4-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]-3,5-dimethylpyridine is Cc1cnc(COc2ccc(-c3nn(CCF)cc3-c3ccncc3)cc2)c(C)c1.O=C(O)CCC(=O)O.

What is the InChIKey of butanedioic acid;2-[[4-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]-3,5-dimethylpyridine?

The InChIKey is QPNNQAFFKCEQSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4O.C4H6O4/c1-17-13-18(2)23(27-14-17)16-30-21-5-3-20(4-6-21)24-22(15-29(28-24)12-9-25)19-7-10-26-11-8-19;5-3(6)1-2-4(7)8/h3-8,10-11,13-15H,9,12,16H2,1-2H3;1-2H2,(H,5,6)(H,7,8).

What are the key properties of butanedioic acid;2-[[4-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]-3,5-dimethylpyridine?

butanedioic acid;2-[[4-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]-3,5-dimethylpyridine has a molecular weight of 520.56 g/mol, XLogP of 5.11, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for butanedioic acid;2-[[4-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]-3,5-dimethylpyridine is sourced from PubChem (CID 51353527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).