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

C28H29FN4O5 — CID 51353527

IUPACbutanedioic acid;2-[[4-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]-3,5-dimethylpyridine
SMILESCc1cnc(COc2ccc(-c3nn(CCF)cc3-c3ccncc3)cc2)c(C)c1.O=C(O)CCC(=O)O
InChIInChI=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)
InChIKeyQPNNQAFFKCEQSS-UHFFFAOYSA-N
MW520.56 g/mol
LogP5.11
Rot. Bonds10

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 Namebutanedioic acid;2-[[4-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]-3,5-dimethylpyridine
PubChem CID51353527
Molecular FormulaC28H29FN4O5
Molecular Weight520.56 g/mol
Exact Mass520.21
IUPAC Namebutanedioic acid;2-[[4-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]-3,5-dimethylpyridine
SMILESCc1cnc(COc2ccc(-c3nn(CCF)cc3-c3ccncc3)cc2)c(C)c1.O=C(O)CCC(=O)O
InChIInChI=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)
InChIKeyQPNNQAFFKCEQSS-UHFFFAOYSA-N
XLogP5.11
TPSA127.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.56
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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).