2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-2-(2-fluorophenyl)-N-(furan-2-ylmethyl)acetamide

C27H23FN6O3 — CID 655796

IUPAC2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-2-(2-fluorophenyl)-N-(furan-2-ylmethyl)acetamide
SMILESO=C(NCc1ccco1)C(c1ccccc1F)N(Cc1cccnc1)C(=O)Cn1nnc2ccccc21
InChIInChI=1S/C27H23FN6O3/c28-22-10-2-1-9-21(22)26(27(36)30-16-20-8-6-14-37-20)33(17-19-7-5-13-29-15-19)25(35)18-34-24-12-4-3-11-23(24)31-32-34/h1-15,26H,16-18H2,(H,30,36)
InChIKeyFUASMFGPLPZMKN-UHFFFAOYSA-N
MW498.52 g/mol
LogP3.64
Rot. Bonds9

About 2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-2-(2-fluorophenyl)-N-(furan-2-ylmethyl)acetamide

2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-2-(2-fluorophenyl)-N-(furan-2-ylmethyl)acetamide (PubChem CID 655796) has the molecular formula C27H23FN6O3 and a molecular weight of 498.52 g/mol. Its IUPAC name is 2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-2-(2-fluorophenyl)-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-2-(2-fluorophenyl)-N-(furan-2-ylmethyl)acetamide
PubChem CID655796
Molecular FormulaC27H23FN6O3
Molecular Weight498.52 g/mol
Exact Mass498.18
IUPAC Name2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-2-(2-fluorophenyl)-N-(furan-2-ylmethyl)acetamide
SMILESO=C(NCc1ccco1)C(c1ccccc1F)N(Cc1cccnc1)C(=O)Cn1nnc2ccccc21
InChIInChI=1S/C27H23FN6O3/c28-22-10-2-1-9-21(22)26(27(36)30-16-20-8-6-14-37-20)33(17-19-7-5-13-29-15-19)25(35)18-34-24-12-4-3-11-23(24)31-32-34/h1-15,26H,16-18H2,(H,30,36)
InChIKeyFUASMFGPLPZMKN-UHFFFAOYSA-N
XLogP3.64
TPSA106.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.52
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-2-(2-fluorophenyl)-N-(furan-2-ylmethyl)acetamide?
The IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-2-(2-fluorophenyl)-N-(furan-2-ylmethyl)acetamide (CID 655796) is 2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-2-(2-fluorophenyl)-N-(furan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-2-(2-fluorophenyl)-N-(furan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-2-(2-fluorophenyl)-N-(furan-2-ylmethyl)acetamide is O=C(NCc1ccco1)C(c1ccccc1F)N(Cc1cccnc1)C(=O)Cn1nnc2ccccc21.
What is the InChIKey of 2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-2-(2-fluorophenyl)-N-(furan-2-ylmethyl)acetamide?
The InChIKey is FUASMFGPLPZMKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN6O3/c28-22-10-2-1-9-21(22)26(27(36)30-16-20-8-6-14-37-20)33(17-19-7-5-13-29-15-19)25(35)18-34-24-12-4-3-11-23(24)31-32-34/h1-15,26H,16-18H2,(H,30,36).
What are the key properties of 2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-2-(2-fluorophenyl)-N-(furan-2-ylmethyl)acetamide?
2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-2-(2-fluorophenyl)-N-(furan-2-ylmethyl)acetamide has a molecular weight of 498.52 g/mol, XLogP of 3.64, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-2-(2-fluorophenyl)-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 655796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).