5-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]-3-methylpyridine-2-carboxylic acid

C26H22F2N4O3 — CID 67539482

IUPAC5-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]-3-methylpyridine-2-carboxylic acid
SMILESCc1cc(-c2cnc3cccc(-c4cc(F)c(CN5CCOCC5)c(F)c4)c3n2)cnc1C(=O)O
InChIInChI=1S/C26H22F2N4O3/c1-15-9-17(12-30-24(15)26(33)34)23-13-29-22-4-2-3-18(25(22)31-23)16-10-20(27)19(21(28)11-16)14-32-5-7-35-8-6-32/h2-4,9-13H,5-8,14H2,1H3,(H,33,34)
InChIKeyYKKNDPRRRRRCLW-UHFFFAOYSA-N
MW476.48 g/mol
LogP4.48
Rot. Bonds5

About 5-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]-3-methylpyridine-2-carboxylic acid

5-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]-3-methylpyridine-2-carboxylic acid (PubChem CID 67539482) has the molecular formula C26H22F2N4O3 and a molecular weight of 476.48 g/mol. Its IUPAC name is 5-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]-3-methylpyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]-3-methylpyridine-2-carboxylic acid
PubChem CID67539482
Molecular FormulaC26H22F2N4O3
Molecular Weight476.48 g/mol
Exact Mass476.17
IUPAC Name5-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]-3-methylpyridine-2-carboxylic acid
SMILESCc1cc(-c2cnc3cccc(-c4cc(F)c(CN5CCOCC5)c(F)c4)c3n2)cnc1C(=O)O
InChIInChI=1S/C26H22F2N4O3/c1-15-9-17(12-30-24(15)26(33)34)23-13-29-22-4-2-3-18(25(22)31-23)16-10-20(27)19(21(28)11-16)14-32-5-7-35-8-6-32/h2-4,9-13H,5-8,14H2,1H3,(H,33,34)
InChIKeyYKKNDPRRRRRCLW-UHFFFAOYSA-N
XLogP4.48
TPSA88.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.48
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]-3-methylpyridine-2-carboxylic acid?
The IUPAC name of 5-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]-3-methylpyridine-2-carboxylic acid (CID 67539482) is 5-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]-3-methylpyridine-2-carboxylic acid.
What is the SMILES notation for 5-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]-3-methylpyridine-2-carboxylic acid?
The canonical SMILES for 5-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]-3-methylpyridine-2-carboxylic acid is Cc1cc(-c2cnc3cccc(-c4cc(F)c(CN5CCOCC5)c(F)c4)c3n2)cnc1C(=O)O.
What is the InChIKey of 5-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]-3-methylpyridine-2-carboxylic acid?
The InChIKey is YKKNDPRRRRRCLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F2N4O3/c1-15-9-17(12-30-24(15)26(33)34)23-13-29-22-4-2-3-18(25(22)31-23)16-10-20(27)19(21(28)11-16)14-32-5-7-35-8-6-32/h2-4,9-13H,5-8,14H2,1H3,(H,33,34).
What are the key properties of 5-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]-3-methylpyridine-2-carboxylic acid?
5-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]-3-methylpyridine-2-carboxylic acid has a molecular weight of 476.48 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]-3-methylpyridine-2-carboxylic acid is sourced from PubChem (CID 67539482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).