1-[2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-3-[(3-fluorocyclobutyl)amino]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone

C24H29F3N6O — CID 118159145

IUPAC1-[2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-3-[(3-fluorocyclobutyl)amino]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone
SMILESCC(=O)N1CCc2nc(N3CCN(Cc4ccc(F)cc4F)CC3)c(NC3CC(F)C3)nc2C1
InChIInChI=1S/C24H29F3N6O/c1-15(34)33-5-4-21-22(14-33)29-23(28-19-10-18(26)11-19)24(30-21)32-8-6-31(7-9-32)13-16-2-3-17(25)12-20(16)27/h2-3,12,18-19H,4-11,13-14H2,1H3,(H,28,29)
InChIKeyGDSHKCXYHIWACP-UHFFFAOYSA-N
MW474.53 g/mol
LogP2.89
Rot. Bonds5

About 1-[2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-3-[(3-fluorocyclobutyl)amino]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone

1-[2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-3-[(3-fluorocyclobutyl)amino]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone (PubChem CID 118159145) has the molecular formula C24H29F3N6O and a molecular weight of 474.53 g/mol. Its IUPAC name is 1-[2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-3-[(3-fluorocyclobutyl)amino]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone.

Molecular Properties

Compound Name1-[2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-3-[(3-fluorocyclobutyl)amino]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone
PubChem CID118159145
Molecular FormulaC24H29F3N6O
Molecular Weight474.53 g/mol
Exact Mass474.24
IUPAC Name1-[2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-3-[(3-fluorocyclobutyl)amino]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone
SMILESCC(=O)N1CCc2nc(N3CCN(Cc4ccc(F)cc4F)CC3)c(NC3CC(F)C3)nc2C1
InChIInChI=1S/C24H29F3N6O/c1-15(34)33-5-4-21-22(14-33)29-23(28-19-10-18(26)11-19)24(30-21)32-8-6-31(7-9-32)13-16-2-3-17(25)12-20(16)27/h2-3,12,18-19H,4-11,13-14H2,1H3,(H,28,29)
InChIKeyGDSHKCXYHIWACP-UHFFFAOYSA-N
XLogP2.89
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.53
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-3-[(3-fluorocyclobutyl)amino]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-3-[(3-fluorocyclobutyl)amino]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone?
The IUPAC name of 1-[2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-3-[(3-fluorocyclobutyl)amino]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone (CID 118159145) is 1-[2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-3-[(3-fluorocyclobutyl)amino]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone.
What is the SMILES notation for 1-[2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-3-[(3-fluorocyclobutyl)amino]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone?
The canonical SMILES for 1-[2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-3-[(3-fluorocyclobutyl)amino]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone is CC(=O)N1CCc2nc(N3CCN(Cc4ccc(F)cc4F)CC3)c(NC3CC(F)C3)nc2C1.
What is the InChIKey of 1-[2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-3-[(3-fluorocyclobutyl)amino]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone?
The InChIKey is GDSHKCXYHIWACP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N6O/c1-15(34)33-5-4-21-22(14-33)29-23(28-19-10-18(26)11-19)24(30-21)32-8-6-31(7-9-32)13-16-2-3-17(25)12-20(16)27/h2-3,12,18-19H,4-11,13-14H2,1H3,(H,28,29).
What are the key properties of 1-[2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-3-[(3-fluorocyclobutyl)amino]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone?
1-[2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-3-[(3-fluorocyclobutyl)amino]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone has a molecular weight of 474.53 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-3-[(3-fluorocyclobutyl)amino]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone is sourced from PubChem (CID 118159145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).