4-[3-amino-6-(1,4-dioxaspiro[4.5]decan-8-yl)pyrazin-2-yl]-N-benzyl-2-fluorobenzamide

C26H27FN4O3 — CID 118045293

IUPAC4-[3-amino-6-(1,4-dioxaspiro[4.5]decan-8-yl)pyrazin-2-yl]-N-benzyl-2-fluorobenzamide
SMILESNc1ncc(C2CCC3(CC2)OCCO3)nc1-c1ccc(C(=O)NCc2ccccc2)c(F)c1
InChIInChI=1S/C26H27FN4O3/c27-21-14-19(6-7-20(21)25(32)30-15-17-4-2-1-3-5-17)23-24(28)29-16-22(31-23)18-8-10-26(11-9-18)33-12-13-34-26/h1-7,14,16,18H,8-13,15H2,(H2,28,29)(H,30,32)
InChIKeyJZBCMFSPUQPAGA-UHFFFAOYSA-N
MW462.53 g/mol
LogP4.20
Rot. Bonds5

About 4-[3-amino-6-(1,4-dioxaspiro[4.5]decan-8-yl)pyrazin-2-yl]-N-benzyl-2-fluorobenzamide

4-[3-amino-6-(1,4-dioxaspiro[4.5]decan-8-yl)pyrazin-2-yl]-N-benzyl-2-fluorobenzamide (PubChem CID 118045293) has the molecular formula C26H27FN4O3 and a molecular weight of 462.53 g/mol. Its IUPAC name is 4-[3-amino-6-(1,4-dioxaspiro[4.5]decan-8-yl)pyrazin-2-yl]-N-benzyl-2-fluorobenzamide.

Molecular Properties

Compound Name4-[3-amino-6-(1,4-dioxaspiro[4.5]decan-8-yl)pyrazin-2-yl]-N-benzyl-2-fluorobenzamide
PubChem CID118045293
Molecular FormulaC26H27FN4O3
Molecular Weight462.53 g/mol
Exact Mass462.21
IUPAC Name4-[3-amino-6-(1,4-dioxaspiro[4.5]decan-8-yl)pyrazin-2-yl]-N-benzyl-2-fluorobenzamide
SMILESNc1ncc(C2CCC3(CC2)OCCO3)nc1-c1ccc(C(=O)NCc2ccccc2)c(F)c1
InChIInChI=1S/C26H27FN4O3/c27-21-14-19(6-7-20(21)25(32)30-15-17-4-2-1-3-5-17)23-24(28)29-16-22(31-23)18-8-10-26(11-9-18)33-12-13-34-26/h1-7,14,16,18H,8-13,15H2,(H2,28,29)(H,30,32)
InChIKeyJZBCMFSPUQPAGA-UHFFFAOYSA-N
XLogP4.20
TPSA99.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-6-(1,4-dioxaspiro[4.5]decan-8-yl)pyrazin-2-yl]-N-benzyl-2-fluorobenzamide?
The IUPAC name of 4-[3-amino-6-(1,4-dioxaspiro[4.5]decan-8-yl)pyrazin-2-yl]-N-benzyl-2-fluorobenzamide (CID 118045293) is 4-[3-amino-6-(1,4-dioxaspiro[4.5]decan-8-yl)pyrazin-2-yl]-N-benzyl-2-fluorobenzamide.
What is the SMILES notation for 4-[3-amino-6-(1,4-dioxaspiro[4.5]decan-8-yl)pyrazin-2-yl]-N-benzyl-2-fluorobenzamide?
The canonical SMILES for 4-[3-amino-6-(1,4-dioxaspiro[4.5]decan-8-yl)pyrazin-2-yl]-N-benzyl-2-fluorobenzamide is Nc1ncc(C2CCC3(CC2)OCCO3)nc1-c1ccc(C(=O)NCc2ccccc2)c(F)c1.
What is the InChIKey of 4-[3-amino-6-(1,4-dioxaspiro[4.5]decan-8-yl)pyrazin-2-yl]-N-benzyl-2-fluorobenzamide?
The InChIKey is JZBCMFSPUQPAGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O3/c27-21-14-19(6-7-20(21)25(32)30-15-17-4-2-1-3-5-17)23-24(28)29-16-22(31-23)18-8-10-26(11-9-18)33-12-13-34-26/h1-7,14,16,18H,8-13,15H2,(H2,28,29)(H,30,32).
What are the key properties of 4-[3-amino-6-(1,4-dioxaspiro[4.5]decan-8-yl)pyrazin-2-yl]-N-benzyl-2-fluorobenzamide?
4-[3-amino-6-(1,4-dioxaspiro[4.5]decan-8-yl)pyrazin-2-yl]-N-benzyl-2-fluorobenzamide has a molecular weight of 462.53 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-6-(1,4-dioxaspiro[4.5]decan-8-yl)pyrazin-2-yl]-N-benzyl-2-fluorobenzamide is sourced from PubChem (CID 118045293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).