1-[4-[5-[5-[(4,4-difluoropiperidin-3-yl)methylamino]pyrido[3,4-b]pyrazin-7-yl]-2-pyridinyl]piperazin-1-yl]ethanone

C24H28F2N8O — CID 90126630

IUPAC1-[4-[5-[5-[(4,4-difluoropiperidin-3-yl)methylamino]pyrido[3,4-b]pyrazin-7-yl]-2-pyridinyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(-c3cc4nccnc4c(NCC4CNCCC4(F)F)n3)cn2)CC1
InChIInChI=1S/C24H28F2N8O/c1-16(35)33-8-10-34(11-9-33)21-3-2-17(13-30-21)19-12-20-22(29-7-6-28-20)23(32-19)31-15-18-14-27-5-4-24(18,25)26/h2-3,6-7,12-13,18,27H,4-5,8-11,14-15H2,1H3,(H,31,32)
InChIKeyYSELNNBDNCKNGC-UHFFFAOYSA-N
MW482.54 g/mol
LogP2.41
Rot. Bonds5

About 1-[4-[5-[5-[(4,4-difluoropiperidin-3-yl)methylamino]pyrido[3,4-b]pyrazin-7-yl]-2-pyridinyl]piperazin-1-yl]ethanone

1-[4-[5-[5-[(4,4-difluoropiperidin-3-yl)methylamino]pyrido[3,4-b]pyrazin-7-yl]-2-pyridinyl]piperazin-1-yl]ethanone (PubChem CID 90126630) has the molecular formula C24H28F2N8O and a molecular weight of 482.54 g/mol. Its IUPAC name is 1-[4-[5-[5-[(4,4-difluoropiperidin-3-yl)methylamino]pyrido[3,4-b]pyrazin-7-yl]-2-pyridinyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[5-[5-[(4,4-difluoropiperidin-3-yl)methylamino]pyrido[3,4-b]pyrazin-7-yl]-2-pyridinyl]piperazin-1-yl]ethanone
PubChem CID90126630
Molecular FormulaC24H28F2N8O
Molecular Weight482.54 g/mol
Exact Mass482.24
IUPAC Name1-[4-[5-[5-[(4,4-difluoropiperidin-3-yl)methylamino]pyrido[3,4-b]pyrazin-7-yl]-2-pyridinyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(-c3cc4nccnc4c(NCC4CNCCC4(F)F)n3)cn2)CC1
InChIInChI=1S/C24H28F2N8O/c1-16(35)33-8-10-34(11-9-33)21-3-2-17(13-30-21)19-12-20-22(29-7-6-28-20)23(32-19)31-15-18-14-27-5-4-24(18,25)26/h2-3,6-7,12-13,18,27H,4-5,8-11,14-15H2,1H3,(H,31,32)
InChIKeyYSELNNBDNCKNGC-UHFFFAOYSA-N
XLogP2.41
TPSA99.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[5-[(4,4-difluoropiperidin-3-yl)methylamino]pyrido[3,4-b]pyrazin-7-yl]-2-pyridinyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[5-[5-[(4,4-difluoropiperidin-3-yl)methylamino]pyrido[3,4-b]pyrazin-7-yl]-2-pyridinyl]piperazin-1-yl]ethanone (CID 90126630) is 1-[4-[5-[5-[(4,4-difluoropiperidin-3-yl)methylamino]pyrido[3,4-b]pyrazin-7-yl]-2-pyridinyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[5-[5-[(4,4-difluoropiperidin-3-yl)methylamino]pyrido[3,4-b]pyrazin-7-yl]-2-pyridinyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[5-[5-[(4,4-difluoropiperidin-3-yl)methylamino]pyrido[3,4-b]pyrazin-7-yl]-2-pyridinyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2ccc(-c3cc4nccnc4c(NCC4CNCCC4(F)F)n3)cn2)CC1.
What is the InChIKey of 1-[4-[5-[5-[(4,4-difluoropiperidin-3-yl)methylamino]pyrido[3,4-b]pyrazin-7-yl]-2-pyridinyl]piperazin-1-yl]ethanone?
The InChIKey is YSELNNBDNCKNGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F2N8O/c1-16(35)33-8-10-34(11-9-33)21-3-2-17(13-30-21)19-12-20-22(29-7-6-28-20)23(32-19)31-15-18-14-27-5-4-24(18,25)26/h2-3,6-7,12-13,18,27H,4-5,8-11,14-15H2,1H3,(H,31,32).
What are the key properties of 1-[4-[5-[5-[(4,4-difluoropiperidin-3-yl)methylamino]pyrido[3,4-b]pyrazin-7-yl]-2-pyridinyl]piperazin-1-yl]ethanone?
1-[4-[5-[5-[(4,4-difluoropiperidin-3-yl)methylamino]pyrido[3,4-b]pyrazin-7-yl]-2-pyridinyl]piperazin-1-yl]ethanone has a molecular weight of 482.54 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[5-[(4,4-difluoropiperidin-3-yl)methylamino]pyrido[3,4-b]pyrazin-7-yl]-2-pyridinyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 90126630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).