N-[[5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2-pyridinyl]methyl]acetamide

C22H20FN7O2 — CID 121432866

IUPACN-[[5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2-pyridinyl]methyl]acetamide
SMILESCC(=O)NCc1ccc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)cn1
InChIInChI=1S/C22H20FN7O2/c1-13(31)24-9-15-3-2-14(8-25-15)17-10-26-22(30-12-28-29-21(17)30)27-11-18-16-6-7-32-20(16)5-4-19(18)23/h2-5,8,10,12H,6-7,9,11H2,1H3,(H,24,31)(H,26,27)
InChIKeyMPGWCMHQERYODZ-UHFFFAOYSA-N
MW433.45 g/mol
LogP2.51
Rot. Bonds6

About N-[[5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2-pyridinyl]methyl]acetamide

N-[[5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2-pyridinyl]methyl]acetamide (PubChem CID 121432866) has the molecular formula C22H20FN7O2 and a molecular weight of 433.45 g/mol. Its IUPAC name is N-[[5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2-pyridinyl]methyl]acetamide.

Molecular Properties

Compound NameN-[[5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2-pyridinyl]methyl]acetamide
PubChem CID121432866
Molecular FormulaC22H20FN7O2
Molecular Weight433.45 g/mol
Exact Mass433.17
IUPAC NameN-[[5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2-pyridinyl]methyl]acetamide
SMILESCC(=O)NCc1ccc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)cn1
InChIInChI=1S/C22H20FN7O2/c1-13(31)24-9-15-3-2-14(8-25-15)17-10-26-22(30-12-28-29-21(17)30)27-11-18-16-6-7-32-20(16)5-4-19(18)23/h2-5,8,10,12H,6-7,9,11H2,1H3,(H,24,31)(H,26,27)
InChIKeyMPGWCMHQERYODZ-UHFFFAOYSA-N
XLogP2.51
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.45
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[[5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2-pyridinyl]methyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2-pyridinyl]methyl]acetamide?
The IUPAC name of N-[[5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2-pyridinyl]methyl]acetamide (CID 121432866) is N-[[5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2-pyridinyl]methyl]acetamide.
What is the SMILES notation for N-[[5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2-pyridinyl]methyl]acetamide?
The canonical SMILES for N-[[5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2-pyridinyl]methyl]acetamide is CC(=O)NCc1ccc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)cn1.
What is the InChIKey of N-[[5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2-pyridinyl]methyl]acetamide?
The InChIKey is MPGWCMHQERYODZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN7O2/c1-13(31)24-9-15-3-2-14(8-25-15)17-10-26-22(30-12-28-29-21(17)30)27-11-18-16-6-7-32-20(16)5-4-19(18)23/h2-5,8,10,12H,6-7,9,11H2,1H3,(H,24,31)(H,26,27).
What are the key properties of N-[[5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2-pyridinyl]methyl]acetamide?
N-[[5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2-pyridinyl]methyl]acetamide has a molecular weight of 433.45 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2-pyridinyl]methyl]acetamide is sourced from PubChem (CID 121432866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).