2,5-difluoro-N-[1-[7-[[2-(furan-2-yl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]benzamide

C26H25F2N5O2 — CID 45165829

IUPAC2,5-difluoro-N-[1-[7-[[2-(furan-2-yl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]benzamide
SMILESCC(NC(=O)c1cc(F)ccc1F)c1nnc2n1CCN(Cc1ccccc1-c1ccco1)CC2
InChIInChI=1S/C26H25F2N5O2/c1-17(29-26(34)21-15-19(27)8-9-22(21)28)25-31-30-24-10-11-32(12-13-33(24)25)16-18-5-2-3-6-20(18)23-7-4-14-35-23/h2-9,14-15,17H,10-13,16H2,1H3,(H,29,34)
InChIKeyJHTCXBAPOVYPCE-UHFFFAOYSA-N
MW477.52 g/mol
LogP4.37
Rot. Bonds6

About 2,5-difluoro-N-[1-[7-[[2-(furan-2-yl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]benzamide

2,5-difluoro-N-[1-[7-[[2-(furan-2-yl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]benzamide (PubChem CID 45165829) has the molecular formula C26H25F2N5O2 and a molecular weight of 477.52 g/mol. Its IUPAC name is 2,5-difluoro-N-[1-[7-[[2-(furan-2-yl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]benzamide.

Molecular Properties

Compound Name2,5-difluoro-N-[1-[7-[[2-(furan-2-yl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]benzamide
PubChem CID45165829
Molecular FormulaC26H25F2N5O2
Molecular Weight477.52 g/mol
Exact Mass477.20
IUPAC Name2,5-difluoro-N-[1-[7-[[2-(furan-2-yl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]benzamide
SMILESCC(NC(=O)c1cc(F)ccc1F)c1nnc2n1CCN(Cc1ccccc1-c1ccco1)CC2
InChIInChI=1S/C26H25F2N5O2/c1-17(29-26(34)21-15-19(27)8-9-22(21)28)25-31-30-24-10-11-32(12-13-33(24)25)16-18-5-2-3-6-20(18)23-7-4-14-35-23/h2-9,14-15,17H,10-13,16H2,1H3,(H,29,34)
InChIKeyJHTCXBAPOVYPCE-UHFFFAOYSA-N
XLogP4.37
TPSA76.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.52
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2,5-difluoro-N-[1-[7-[[2-(furan-2-yl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]benzamide with MolForge

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Related Compounds

N-[(1S)-1-[7-[[2-(furan-2-yl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-methoxybenzamide
CID 42190478
N-[(1S)-1-[7-[(2,4-difluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]furan-2-carboxamide
CID 30852658
2,5-difluoro-N-[1-[7-[(4-phenylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]benzamide
CID 45166124
N-[1-[7-[(3,4-difluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2,5-difluorobenzamide
CID 45188747
2,5-difluoro-N-[(1S)-1-[7-[(4-propan-2-ylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]benzamide
CID 29209596
2,5-difluoro-N-[(1R)-1-[7-[(2-phenyl-1,3-thiazol-5-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]benzamide
CID 42326053
2,5-difluoro-N-[1-[7-[(3-methylthiophen-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]benzamide
CID 45170151
N-[1-[7-[(3-fluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]furan-2-carboxamide
CID 45198895
N-[1-[7-[(2,4-dimethylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]furan-2-carboxamide
CID 45197334
N-[(1R)-1-[7-[(2,4-difluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]furan-2-carboxamide
CID 29149660
2,5-difluoro-N-[(1S)-1-[7-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]benzamide
CID 26277632
N-[(1R)-1-[7-[(2,4-difluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-methoxybenzamide
CID 29257388

Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-N-[1-[7-[[2-(furan-2-yl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]benzamide?
The IUPAC name of 2,5-difluoro-N-[1-[7-[[2-(furan-2-yl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]benzamide (CID 45165829) is 2,5-difluoro-N-[1-[7-[[2-(furan-2-yl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]benzamide.
What is the SMILES notation for 2,5-difluoro-N-[1-[7-[[2-(furan-2-yl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]benzamide?
The canonical SMILES for 2,5-difluoro-N-[1-[7-[[2-(furan-2-yl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]benzamide is CC(NC(=O)c1cc(F)ccc1F)c1nnc2n1CCN(Cc1ccccc1-c1ccco1)CC2.
What is the InChIKey of 2,5-difluoro-N-[1-[7-[[2-(furan-2-yl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]benzamide?
The InChIKey is JHTCXBAPOVYPCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N5O2/c1-17(29-26(34)21-15-19(27)8-9-22(21)28)25-31-30-24-10-11-32(12-13-33(24)25)16-18-5-2-3-6-20(18)23-7-4-14-35-23/h2-9,14-15,17H,10-13,16H2,1H3,(H,29,34).
What are the key properties of 2,5-difluoro-N-[1-[7-[[2-(furan-2-yl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]benzamide?
2,5-difluoro-N-[1-[7-[[2-(furan-2-yl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]benzamide has a molecular weight of 477.52 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-N-[1-[7-[[2-(furan-2-yl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]benzamide is sourced from PubChem (CID 45165829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).