1-amino-4-[4-[5-[(2-chloro-3,6-difluorophenyl)methyl]-7,8-dihydro-6H-pyrido[2,3-b]pyrazin-3-yl]phenyl]butan-2-one

C24H23ClF2N4O — CID 58523449

IUPAC1-amino-4-[4-[5-[(2-chloro-3,6-difluorophenyl)methyl]-7,8-dihydro-6H-pyrido[2,3-b]pyrazin-3-yl]phenyl]butan-2-one
SMILESNCC(=O)CCc1ccc(-c2cnc3c(n2)N(Cc2c(F)ccc(F)c2Cl)CCC3)cc1
InChIInChI=1S/C24H23ClF2N4O/c25-23-18(19(26)9-10-20(23)27)14-31-11-1-2-21-24(31)30-22(13-29-21)16-6-3-15(4-7-16)5-8-17(32)12-28/h3-4,6-7,9-10,13H,1-2,5,8,11-12,14,28H2
InChIKeyFITJXGSSBJSLLR-UHFFFAOYSA-N
MW456.92 g/mol
LogP4.49
Rot. Bonds7

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

1-amino-4-[4-[5-[(2-chloro-3,6-difluorophenyl)methyl]-7,8-dihydro-6H-pyrido[2,3-b]pyrazin-3-yl]phenyl]butan-2-one (PubChem CID 58523449) has the molecular formula C24H23ClF2N4O and a molecular weight of 456.92 g/mol. Its IUPAC name is 1-amino-4-[4-[5-[(2-chloro-3,6-difluorophenyl)methyl]-7,8-dihydro-6H-pyrido[2,3-b]pyrazin-3-yl]phenyl]butan-2-one.

Molecular Properties

Compound Name1-amino-4-[4-[5-[(2-chloro-3,6-difluorophenyl)methyl]-7,8-dihydro-6H-pyrido[2,3-b]pyrazin-3-yl]phenyl]butan-2-one
PubChem CID58523449
Molecular FormulaC24H23ClF2N4O
Molecular Weight456.92 g/mol
Exact Mass456.15
IUPAC Name1-amino-4-[4-[5-[(2-chloro-3,6-difluorophenyl)methyl]-7,8-dihydro-6H-pyrido[2,3-b]pyrazin-3-yl]phenyl]butan-2-one
SMILESNCC(=O)CCc1ccc(-c2cnc3c(n2)N(Cc2c(F)ccc(F)c2Cl)CCC3)cc1
InChIInChI=1S/C24H23ClF2N4O/c25-23-18(19(26)9-10-20(23)27)14-31-11-1-2-21-24(31)30-22(13-29-21)16-6-3-15(4-7-16)5-8-17(32)12-28/h3-4,6-7,9-10,13H,1-2,5,8,11-12,14,28H2
InChIKeyFITJXGSSBJSLLR-UHFFFAOYSA-N
XLogP4.49
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.92
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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

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Related Compounds

4-[5-[(2-chloro-3,6-difluorophenyl)methyl]-6,7,8,9-tetrahydropyrazino[2,3-b]azepin-3-yl]-N-[2-(dimethylamino)ethyl]benzamide
CID 58523630
5-[5-[(2-chloro-3,6-difluorophenyl)methyl]-7,8-dihydro-6H-pyrido[2,3-b]pyrazin-3-yl]-2-piperazin-1-yl-1,3-thiazole
CID 58523881
4-[3-[5-[(2-chloro-3,6-difluorophenyl)methyl]-7,8-dihydro-6H-pyrido[2,3-b]pyrazin-3-yl]prop-2-ynyl]-1,4-thiazinane 1,1-dioxide
CID 58523719
5-benzyl-3-pyridin-3-yl-7,8-dihydro-6H-pyrido[2,3-b]pyrazine
CID 58523776
1-amino-4-(4-chlorophenyl)butan-2-one
CID 59029546
[4-[5-[(2-chloro-3,6-difluorophenyl)methyl]-7,8-dihydro-6H-pyrazino[2,3-b]pyrazin-3-yl]phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 77166037
4-[3-[5-[1-(2-chloro-3,6-difluorophenyl)ethyl]-7,8-dihydro-6H-pyrido[2,3-b]pyrazin-3-yl]phenyl]morpholine;5-[1-(2-chloro-3,6-difluorophenyl)ethyl]-3-(4-piperazin-1-ylphenyl)-7,8-dihydro-6H-pyrido[2,3-b]pyrazine;[4-[5-[(2-chloro-3,6-difluorophenyl)methyl]-7,8-dihydro-6H-pyrido[2,3-b]pyrazin-3-yl]phenyl]-(4-methylpiperazin-1-yl)methanone;4-[2-[4-[5-[(2-chloro-3,6-difluorophenyl)methyl]-4-methyl-7,8-dihydro-6H-1,5-naphthyridin-3-yl]pyrazol-1-yl]ethyl]morpholine;1-[(2-chloro-3,6-difluorophenyl)methyl]-8-methyl-7-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-1,5-naphthyridine
CID 161076529
[4-[5-amino-6-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-piperazin-1-ylmethanone
CID 91190447
[4-[5-amino-6-[(2-chloro-3,6-difluorophenyl)methoxy]pyrazin-2-yl]phenyl]-[(3R)-3-aminopyrrolidin-1-yl]methanone
CID 58886032
4-[5-amino-6-[2-(2-chloro-3,6-difluorophenyl)ethoxy]pyrazin-2-yl]-N-(1-methylpiperidin-4-yl)benzamide
CID 91424788
2-[4-[5-amino-6-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]pyrazol-1-yl]-2-methylpropanoic acid
CID 91259558
3-[(1S)-1-(2-chloro-3,6-difluorophenyl)ethoxy]-5-[4-(pyrrolidin-1-ylmethyl)phenyl]pyrazin-2-amine
CID 174487797

Frequently Asked Questions

What is the IUPAC name of 1-amino-4-[4-[5-[(2-chloro-3,6-difluorophenyl)methyl]-7,8-dihydro-6H-pyrido[2,3-b]pyrazin-3-yl]phenyl]butan-2-one?
The IUPAC name of 1-amino-4-[4-[5-[(2-chloro-3,6-difluorophenyl)methyl]-7,8-dihydro-6H-pyrido[2,3-b]pyrazin-3-yl]phenyl]butan-2-one (CID 58523449) is 1-amino-4-[4-[5-[(2-chloro-3,6-difluorophenyl)methyl]-7,8-dihydro-6H-pyrido[2,3-b]pyrazin-3-yl]phenyl]butan-2-one.
What is the SMILES notation for 1-amino-4-[4-[5-[(2-chloro-3,6-difluorophenyl)methyl]-7,8-dihydro-6H-pyrido[2,3-b]pyrazin-3-yl]phenyl]butan-2-one?
The canonical SMILES for 1-amino-4-[4-[5-[(2-chloro-3,6-difluorophenyl)methyl]-7,8-dihydro-6H-pyrido[2,3-b]pyrazin-3-yl]phenyl]butan-2-one is NCC(=O)CCc1ccc(-c2cnc3c(n2)N(Cc2c(F)ccc(F)c2Cl)CCC3)cc1.
What is the InChIKey of 1-amino-4-[4-[5-[(2-chloro-3,6-difluorophenyl)methyl]-7,8-dihydro-6H-pyrido[2,3-b]pyrazin-3-yl]phenyl]butan-2-one?
The InChIKey is FITJXGSSBJSLLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClF2N4O/c25-23-18(19(26)9-10-20(23)27)14-31-11-1-2-21-24(31)30-22(13-29-21)16-6-3-15(4-7-16)5-8-17(32)12-28/h3-4,6-7,9-10,13H,1-2,5,8,11-12,14,28H2.
What are the key properties of 1-amino-4-[4-[5-[(2-chloro-3,6-difluorophenyl)methyl]-7,8-dihydro-6H-pyrido[2,3-b]pyrazin-3-yl]phenyl]butan-2-one?
1-amino-4-[4-[5-[(2-chloro-3,6-difluorophenyl)methyl]-7,8-dihydro-6H-pyrido[2,3-b]pyrazin-3-yl]phenyl]butan-2-one has a molecular weight of 456.92 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-[4-[5-[(2-chloro-3,6-difluorophenyl)methyl]-7,8-dihydro-6H-pyrido[2,3-b]pyrazin-3-yl]phenyl]butan-2-one is sourced from PubChem (CID 58523449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).