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

C27H27FN4O6 — CID 53466461

IUPACbutanedioic acid;2-[[4-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]-3-methoxypyridine
SMILESCOc1cccnc1COc1ccc(-c2nn(CCF)cc2-c2ccncc2)cc1.O=C(O)CCC(=O)O
InChIInChI=1S/C23H21FN4O2.C4H6O4/c1-29-22-3-2-11-26-21(22)16-30-19-6-4-18(5-7-19)23-20(15-28(27-23)14-10-24)17-8-12-25-13-9-17;5-3(6)1-2-4(7)8/h2-9,11-13,15H,10,14,16H2,1H3;1-2H2,(H,5,6)(H,7,8)
InChIKeyKHXVJXDQPWHSBL-UHFFFAOYSA-N
MW522.53 g/mol
LogP4.50
Rot. Bonds11

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

butanedioic acid;2-[[4-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]-3-methoxypyridine (PubChem CID 53466461) has the molecular formula C27H27FN4O6 and a molecular weight of 522.53 g/mol. Its IUPAC name is butanedioic acid;2-[[4-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]-3-methoxypyridine.

Molecular Properties

Compound Namebutanedioic acid;2-[[4-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]-3-methoxypyridine
PubChem CID53466461
Molecular FormulaC27H27FN4O6
Molecular Weight522.53 g/mol
Exact Mass522.19
IUPAC Namebutanedioic acid;2-[[4-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]-3-methoxypyridine
SMILESCOc1cccnc1COc1ccc(-c2nn(CCF)cc2-c2ccncc2)cc1.O=C(O)CCC(=O)O
InChIInChI=1S/C23H21FN4O2.C4H6O4/c1-29-22-3-2-11-26-21(22)16-30-19-6-4-18(5-7-19)23-20(15-28(27-23)14-10-24)17-8-12-25-13-9-17;5-3(6)1-2-4(7)8/h2-9,11-13,15H,10,14,16H2,1H3;1-2H2,(H,5,6)(H,7,8)
InChIKeyKHXVJXDQPWHSBL-UHFFFAOYSA-N
XLogP4.50
TPSA136.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.53
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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-methoxypyridine?
The IUPAC name of butanedioic acid;2-[[4-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]-3-methoxypyridine (CID 53466461) is butanedioic acid;2-[[4-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]-3-methoxypyridine.
What is the SMILES notation for butanedioic acid;2-[[4-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]-3-methoxypyridine?
The canonical SMILES for butanedioic acid;2-[[4-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]-3-methoxypyridine is COc1cccnc1COc1ccc(-c2nn(CCF)cc2-c2ccncc2)cc1.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-methoxypyridine?
The InChIKey is KHXVJXDQPWHSBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O2.C4H6O4/c1-29-22-3-2-11-26-21(22)16-30-19-6-4-18(5-7-19)23-20(15-28(27-23)14-10-24)17-8-12-25-13-9-17;5-3(6)1-2-4(7)8/h2-9,11-13,15H,10,14,16H2,1H3;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-methoxypyridine?
butanedioic acid;2-[[4-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]-3-methoxypyridine has a molecular weight of 522.53 g/mol, XLogP of 4.50, 11 rotatable bonds, 2 hydrogen bond donors, and 8 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-methoxypyridine is sourced from PubChem (CID 53466461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).