1-[5-[(2,5-difluorophenyl)methyl]-7,8-dihydro-6H-pyrido[2,3-b]pyrazin-3-yl]-4-thiophen-2-ylbutan-1-one

C22H21F2N3OS — CID 58523693

IUPAC1-[5-[(2,5-difluorophenyl)methyl]-7,8-dihydro-6H-pyrido[2,3-b]pyrazin-3-yl]-4-thiophen-2-ylbutan-1-one
SMILESO=C(CCCc1cccs1)c1cnc2c(n1)N(Cc1cc(F)ccc1F)CCC2
InChIInChI=1S/C22H21F2N3OS/c23-16-8-9-18(24)15(12-16)14-27-10-2-6-19-22(27)26-20(13-25-19)21(28)7-1-4-17-5-3-11-29-17/h3,5,8-9,11-13H,1-2,4,6-7,10,14H2
InChIKeyFQGGISKADVIBNX-UHFFFAOYSA-N
MW413.49 g/mol
LogP4.97
Rot. Bonds7

About 1-[5-[(2,5-difluorophenyl)methyl]-7,8-dihydro-6H-pyrido[2,3-b]pyrazin-3-yl]-4-thiophen-2-ylbutan-1-one

1-[5-[(2,5-difluorophenyl)methyl]-7,8-dihydro-6H-pyrido[2,3-b]pyrazin-3-yl]-4-thiophen-2-ylbutan-1-one (PubChem CID 58523693) has the molecular formula C22H21F2N3OS and a molecular weight of 413.49 g/mol. Its IUPAC name is 1-[5-[(2,5-difluorophenyl)methyl]-7,8-dihydro-6H-pyrido[2,3-b]pyrazin-3-yl]-4-thiophen-2-ylbutan-1-one.

Molecular Properties

Compound Name1-[5-[(2,5-difluorophenyl)methyl]-7,8-dihydro-6H-pyrido[2,3-b]pyrazin-3-yl]-4-thiophen-2-ylbutan-1-one
PubChem CID58523693
Molecular FormulaC22H21F2N3OS
Molecular Weight413.49 g/mol
Exact Mass413.14
IUPAC Name1-[5-[(2,5-difluorophenyl)methyl]-7,8-dihydro-6H-pyrido[2,3-b]pyrazin-3-yl]-4-thiophen-2-ylbutan-1-one
SMILESO=C(CCCc1cccs1)c1cnc2c(n1)N(Cc1cc(F)ccc1F)CCC2
InChIInChI=1S/C22H21F2N3OS/c23-16-8-9-18(24)15(12-16)14-27-10-2-6-19-22(27)26-20(13-25-19)21(28)7-1-4-17-5-3-11-29-17/h3,5,8-9,11-13H,1-2,4,6-7,10,14H2
InChIKeyFQGGISKADVIBNX-UHFFFAOYSA-N
XLogP4.97
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.49
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[5-[(2,5-difluorophenyl)methyl]-7,8-dihydro-6H-pyrido[2,3-b]pyrazin-3-yl]-4-thiophen-2-ylbutan-1-one with MolForge

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Related Compounds

1-[(2,5-difluorophenyl)methyl]-3,4-dihydro-2H-1,8-naphthyridine
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N-[2-(2,5-difluorophenyl)ethyl]-2-thiophen-2-ylacetamide
CID 110788173
N-(2-bromo-5-fluorophenyl)-4-thiophen-2-ylbutanamide
CID 103753352
1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-4-thiophen-2-ylbutan-1-one
CID 134009968
1-(cyclohexen-1-yl)-4-thiophen-2-ylbutan-1-one
CID 106656095
N-[2-[4-[(2,5-difluorophenyl)methyl]piperidin-1-yl]ethyl]-2-thiophen-2-ylacetamide;hydrochloride
CID 139726376
4-[(2-fluorophenyl)methyl]-1-(3-thiophen-2-ylpropanoyl)-1,4-diazepan-5-one
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N-[(2,5-difluorophenyl)methyl]-2-thiophen-2-ylethanamine
CID 43312639
1-(3,4-dihydro-2H-benzo[h][1,5]naphthyridin-1-yl)-2-thiophen-2-ylethanone
CID 14004017
N-[5-[(2,5-difluorophenyl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]thiophene-2-carboxamide
CID 90527200
7-fluoro-5,5-dioxo-N-(2-thiophen-2-ylethyl)-2,3-dihydro-1H-pyrrolo[2,1-c][1,4]benzothiazine-4-carboxamide
CID 50928494

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(2,5-difluorophenyl)methyl]-7,8-dihydro-6H-pyrido[2,3-b]pyrazin-3-yl]-4-thiophen-2-ylbutan-1-one?
The IUPAC name of 1-[5-[(2,5-difluorophenyl)methyl]-7,8-dihydro-6H-pyrido[2,3-b]pyrazin-3-yl]-4-thiophen-2-ylbutan-1-one (CID 58523693) is 1-[5-[(2,5-difluorophenyl)methyl]-7,8-dihydro-6H-pyrido[2,3-b]pyrazin-3-yl]-4-thiophen-2-ylbutan-1-one.
What is the SMILES notation for 1-[5-[(2,5-difluorophenyl)methyl]-7,8-dihydro-6H-pyrido[2,3-b]pyrazin-3-yl]-4-thiophen-2-ylbutan-1-one?
The canonical SMILES for 1-[5-[(2,5-difluorophenyl)methyl]-7,8-dihydro-6H-pyrido[2,3-b]pyrazin-3-yl]-4-thiophen-2-ylbutan-1-one is O=C(CCCc1cccs1)c1cnc2c(n1)N(Cc1cc(F)ccc1F)CCC2.
What is the InChIKey of 1-[5-[(2,5-difluorophenyl)methyl]-7,8-dihydro-6H-pyrido[2,3-b]pyrazin-3-yl]-4-thiophen-2-ylbutan-1-one?
The InChIKey is FQGGISKADVIBNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N3OS/c23-16-8-9-18(24)15(12-16)14-27-10-2-6-19-22(27)26-20(13-25-19)21(28)7-1-4-17-5-3-11-29-17/h3,5,8-9,11-13H,1-2,4,6-7,10,14H2.
What are the key properties of 1-[5-[(2,5-difluorophenyl)methyl]-7,8-dihydro-6H-pyrido[2,3-b]pyrazin-3-yl]-4-thiophen-2-ylbutan-1-one?
1-[5-[(2,5-difluorophenyl)methyl]-7,8-dihydro-6H-pyrido[2,3-b]pyrazin-3-yl]-4-thiophen-2-ylbutan-1-one has a molecular weight of 413.49 g/mol, XLogP of 4.97, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(2,5-difluorophenyl)methyl]-7,8-dihydro-6H-pyrido[2,3-b]pyrazin-3-yl]-4-thiophen-2-ylbutan-1-one is sourced from PubChem (CID 58523693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).