1-[4-[4-[5-[(4,4-difluoropiperidin-3-yl)methylamino]pyrido[3,4-b]pyrazin-7-yl]pyrazol-1-yl]piperidin-1-yl]ethanone

C23H28F2N8O — CID 71113537

IUPAC1-[4-[4-[5-[(4,4-difluoropiperidin-3-yl)methylamino]pyrido[3,4-b]pyrazin-7-yl]pyrazol-1-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(n2cc(-c3cc4nccnc4c(NCC4CNCCC4(F)F)n3)cn2)CC1
InChIInChI=1S/C23H28F2N8O/c1-15(34)32-8-2-18(3-9-32)33-14-16(11-30-33)19-10-20-21(28-7-6-27-20)22(31-19)29-13-17-12-26-5-4-23(17,24)25/h6-7,10-11,14,17-18,26H,2-5,8-9,12-13H2,1H3,(H,29,31)
InChIKeySASZSRQPAGKTKA-UHFFFAOYSA-N
MW470.53 g/mol
LogP2.73
Rot. Bonds5

About 1-[4-[4-[5-[(4,4-difluoropiperidin-3-yl)methylamino]pyrido[3,4-b]pyrazin-7-yl]pyrazol-1-yl]piperidin-1-yl]ethanone

1-[4-[4-[5-[(4,4-difluoropiperidin-3-yl)methylamino]pyrido[3,4-b]pyrazin-7-yl]pyrazol-1-yl]piperidin-1-yl]ethanone (PubChem CID 71113537) has the molecular formula C23H28F2N8O and a molecular weight of 470.53 g/mol. Its IUPAC name is 1-[4-[4-[5-[(4,4-difluoropiperidin-3-yl)methylamino]pyrido[3,4-b]pyrazin-7-yl]pyrazol-1-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[5-[(4,4-difluoropiperidin-3-yl)methylamino]pyrido[3,4-b]pyrazin-7-yl]pyrazol-1-yl]piperidin-1-yl]ethanone
PubChem CID71113537
Molecular FormulaC23H28F2N8O
Molecular Weight470.53 g/mol
Exact Mass470.24
IUPAC Name1-[4-[4-[5-[(4,4-difluoropiperidin-3-yl)methylamino]pyrido[3,4-b]pyrazin-7-yl]pyrazol-1-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(n2cc(-c3cc4nccnc4c(NCC4CNCCC4(F)F)n3)cn2)CC1
InChIInChI=1S/C23H28F2N8O/c1-15(34)32-8-2-18(3-9-32)33-14-16(11-30-33)19-10-20-21(28-7-6-27-20)22(31-19)29-13-17-12-26-5-4-23(17,24)25/h6-7,10-11,14,17-18,26H,2-5,8-9,12-13H2,1H3,(H,29,31)
InChIKeySASZSRQPAGKTKA-UHFFFAOYSA-N
XLogP2.73
TPSA100.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[4-[4-[5-[(4,4-difluoropiperidin-3-yl)methylamino]pyrido[3,4-b]pyrazin-7-yl]pyrazol-1-yl]piperidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[5-[(4,4-difluoropiperidin-3-yl)methylamino]pyrido[3,4-b]pyrazin-7-yl]pyrazol-1-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[5-[(4,4-difluoropiperidin-3-yl)methylamino]pyrido[3,4-b]pyrazin-7-yl]pyrazol-1-yl]piperidin-1-yl]ethanone (CID 71113537) is 1-[4-[4-[5-[(4,4-difluoropiperidin-3-yl)methylamino]pyrido[3,4-b]pyrazin-7-yl]pyrazol-1-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[5-[(4,4-difluoropiperidin-3-yl)methylamino]pyrido[3,4-b]pyrazin-7-yl]pyrazol-1-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[5-[(4,4-difluoropiperidin-3-yl)methylamino]pyrido[3,4-b]pyrazin-7-yl]pyrazol-1-yl]piperidin-1-yl]ethanone is CC(=O)N1CCC(n2cc(-c3cc4nccnc4c(NCC4CNCCC4(F)F)n3)cn2)CC1.
What is the InChIKey of 1-[4-[4-[5-[(4,4-difluoropiperidin-3-yl)methylamino]pyrido[3,4-b]pyrazin-7-yl]pyrazol-1-yl]piperidin-1-yl]ethanone?
The InChIKey is SASZSRQPAGKTKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F2N8O/c1-15(34)32-8-2-18(3-9-32)33-14-16(11-30-33)19-10-20-21(28-7-6-27-20)22(31-19)29-13-17-12-26-5-4-23(17,24)25/h6-7,10-11,14,17-18,26H,2-5,8-9,12-13H2,1H3,(H,29,31).
What are the key properties of 1-[4-[4-[5-[(4,4-difluoropiperidin-3-yl)methylamino]pyrido[3,4-b]pyrazin-7-yl]pyrazol-1-yl]piperidin-1-yl]ethanone?
1-[4-[4-[5-[(4,4-difluoropiperidin-3-yl)methylamino]pyrido[3,4-b]pyrazin-7-yl]pyrazol-1-yl]piperidin-1-yl]ethanone has a molecular weight of 470.53 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[5-[(4,4-difluoropiperidin-3-yl)methylamino]pyrido[3,4-b]pyrazin-7-yl]pyrazol-1-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 71113537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).