1-[(4S)-4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]azepan-1-yl]-2-pyrrolidin-1-ylethanone

C26H32FN7O2 — CID 138516195

IUPAC1-[(4S)-4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]azepan-1-yl]-2-pyrrolidin-1-ylethanone
SMILESO=C(CN1CCCC1)N1CCC[C@H](c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)CC1
InChIInChI=1S/C26H32FN7O2/c27-22-5-6-23-19(8-13-36-23)21(22)15-29-26-28-14-20(25-31-30-17-34(25)26)18-4-3-11-33(12-7-18)24(35)16-32-9-1-2-10-32/h5-6,14,17-18H,1-4,7-13,15-16H2,(H,28,29)/t18-/m0/s1
InChIKeyCFUHSLMXLBWFEQ-SFHVURJKSA-N
MW493.59 g/mol
LogP3.00
Rot. Bonds6

About 1-[(4S)-4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]azepan-1-yl]-2-pyrrolidin-1-ylethanone

1-[(4S)-4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]azepan-1-yl]-2-pyrrolidin-1-ylethanone (PubChem CID 138516195) has the molecular formula C26H32FN7O2 and a molecular weight of 493.59 g/mol. Its IUPAC name is 1-[(4S)-4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]azepan-1-yl]-2-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name1-[(4S)-4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]azepan-1-yl]-2-pyrrolidin-1-ylethanone
PubChem CID138516195
Molecular FormulaC26H32FN7O2
Molecular Weight493.59 g/mol
Exact Mass493.26
IUPAC Name1-[(4S)-4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]azepan-1-yl]-2-pyrrolidin-1-ylethanone
SMILESO=C(CN1CCCC1)N1CCC[C@H](c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)CC1
InChIInChI=1S/C26H32FN7O2/c27-22-5-6-23-19(8-13-36-23)21(22)15-29-26-28-14-20(25-31-30-17-34(25)26)18-4-3-11-33(12-7-18)24(35)16-32-9-1-2-10-32/h5-6,14,17-18H,1-4,7-13,15-16H2,(H,28,29)/t18-/m0/s1
InChIKeyCFUHSLMXLBWFEQ-SFHVURJKSA-N
XLogP3.00
TPSA87.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.59
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[(4S)-4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]azepan-1-yl]-2-pyrrolidin-1-ylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]azepan-1-yl]-2-pyrrolidin-1-ylethanone?
The IUPAC name of 1-[(4S)-4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]azepan-1-yl]-2-pyrrolidin-1-ylethanone (CID 138516195) is 1-[(4S)-4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]azepan-1-yl]-2-pyrrolidin-1-ylethanone.
What is the SMILES notation for 1-[(4S)-4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]azepan-1-yl]-2-pyrrolidin-1-ylethanone?
The canonical SMILES for 1-[(4S)-4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]azepan-1-yl]-2-pyrrolidin-1-ylethanone is O=C(CN1CCCC1)N1CCC[C@H](c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)CC1.
What is the InChIKey of 1-[(4S)-4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]azepan-1-yl]-2-pyrrolidin-1-ylethanone?
The InChIKey is CFUHSLMXLBWFEQ-SFHVURJKSA-N. The full InChI is InChI=1S/C26H32FN7O2/c27-22-5-6-23-19(8-13-36-23)21(22)15-29-26-28-14-20(25-31-30-17-34(25)26)18-4-3-11-33(12-7-18)24(35)16-32-9-1-2-10-32/h5-6,14,17-18H,1-4,7-13,15-16H2,(H,28,29)/t18-/m0/s1.
What are the key properties of 1-[(4S)-4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]azepan-1-yl]-2-pyrrolidin-1-ylethanone?
1-[(4S)-4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]azepan-1-yl]-2-pyrrolidin-1-ylethanone has a molecular weight of 493.59 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]azepan-1-yl]-2-pyrrolidin-1-ylethanone is sourced from PubChem (CID 138516195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).