[(2R)-1-acetamido-3-[3-fluoro-4-[1-(pyridin-2-ylmethyl)-1,2,5-triazepan-5-yl]anilino]propan-2-yl] formate

C22H29FN6O3 — CID 89067481

IUPAC[(2R)-1-acetamido-3-[3-fluoro-4-[1-(pyridin-2-ylmethyl)-1,2,5-triazepan-5-yl]anilino]propan-2-yl] formate
SMILESCC(=O)NC[C@@H](CNc1ccc(N2CCNN(Cc3ccccn3)CC2)c(F)c1)OC=O
InChIInChI=1S/C22H29FN6O3/c1-17(31)25-13-20(32-16-30)14-26-18-5-6-22(21(23)12-18)28-9-8-27-29(11-10-28)15-19-4-2-3-7-24-19/h2-7,12,16,20,26-27H,8-11,13-15H2,1H3,(H,25,31)/t20-/m0/s1
InChIKeyXJHMJJWXQAJAEM-FQEVSTJZSA-N
MW444.51 g/mol
LogP1.14
Rot. Bonds10

About [(2R)-1-acetamido-3-[3-fluoro-4-[1-(pyridin-2-ylmethyl)-1,2,5-triazepan-5-yl]anilino]propan-2-yl] formate

[(2R)-1-acetamido-3-[3-fluoro-4-[1-(pyridin-2-ylmethyl)-1,2,5-triazepan-5-yl]anilino]propan-2-yl] formate (PubChem CID 89067481) has the molecular formula C22H29FN6O3 and a molecular weight of 444.51 g/mol. Its IUPAC name is [(2R)-1-acetamido-3-[3-fluoro-4-[1-(pyridin-2-ylmethyl)-1,2,5-triazepan-5-yl]anilino]propan-2-yl] formate.

Molecular Properties

Compound Name[(2R)-1-acetamido-3-[3-fluoro-4-[1-(pyridin-2-ylmethyl)-1,2,5-triazepan-5-yl]anilino]propan-2-yl] formate
PubChem CID89067481
Molecular FormulaC22H29FN6O3
Molecular Weight444.51 g/mol
Exact Mass444.23
IUPAC Name[(2R)-1-acetamido-3-[3-fluoro-4-[1-(pyridin-2-ylmethyl)-1,2,5-triazepan-5-yl]anilino]propan-2-yl] formate
SMILESCC(=O)NC[C@@H](CNc1ccc(N2CCNN(Cc3ccccn3)CC2)c(F)c1)OC=O
InChIInChI=1S/C22H29FN6O3/c1-17(31)25-13-20(32-16-30)14-26-18-5-6-22(21(23)12-18)28-9-8-27-29(11-10-28)15-19-4-2-3-7-24-19/h2-7,12,16,20,26-27H,8-11,13-15H2,1H3,(H,25,31)/t20-/m0/s1
InChIKeyXJHMJJWXQAJAEM-FQEVSTJZSA-N
XLogP1.14
TPSA98.83 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-acetamido-3-[3-fluoro-4-[1-(pyridin-2-ylmethyl)-1,2,5-triazepan-5-yl]anilino]propan-2-yl] formate?
The IUPAC name of [(2R)-1-acetamido-3-[3-fluoro-4-[1-(pyridin-2-ylmethyl)-1,2,5-triazepan-5-yl]anilino]propan-2-yl] formate (CID 89067481) is [(2R)-1-acetamido-3-[3-fluoro-4-[1-(pyridin-2-ylmethyl)-1,2,5-triazepan-5-yl]anilino]propan-2-yl] formate.
What is the SMILES notation for [(2R)-1-acetamido-3-[3-fluoro-4-[1-(pyridin-2-ylmethyl)-1,2,5-triazepan-5-yl]anilino]propan-2-yl] formate?
The canonical SMILES for [(2R)-1-acetamido-3-[3-fluoro-4-[1-(pyridin-2-ylmethyl)-1,2,5-triazepan-5-yl]anilino]propan-2-yl] formate is CC(=O)NC[C@@H](CNc1ccc(N2CCNN(Cc3ccccn3)CC2)c(F)c1)OC=O.
What is the InChIKey of [(2R)-1-acetamido-3-[3-fluoro-4-[1-(pyridin-2-ylmethyl)-1,2,5-triazepan-5-yl]anilino]propan-2-yl] formate?
The InChIKey is XJHMJJWXQAJAEM-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H29FN6O3/c1-17(31)25-13-20(32-16-30)14-26-18-5-6-22(21(23)12-18)28-9-8-27-29(11-10-28)15-19-4-2-3-7-24-19/h2-7,12,16,20,26-27H,8-11,13-15H2,1H3,(H,25,31)/t20-/m0/s1.
What are the key properties of [(2R)-1-acetamido-3-[3-fluoro-4-[1-(pyridin-2-ylmethyl)-1,2,5-triazepan-5-yl]anilino]propan-2-yl] formate?
[(2R)-1-acetamido-3-[3-fluoro-4-[1-(pyridin-2-ylmethyl)-1,2,5-triazepan-5-yl]anilino]propan-2-yl] formate has a molecular weight of 444.51 g/mol, XLogP of 1.14, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-acetamido-3-[3-fluoro-4-[1-(pyridin-2-ylmethyl)-1,2,5-triazepan-5-yl]anilino]propan-2-yl] formate is sourced from PubChem (CID 89067481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).