tert-butyl N-[6-[5-[1-(2-chloro-6-fluoro-3-pyridinyl)ethoxycarbonylamino]-1-methyltriazol-4-yl]-3-pyridinyl]carbamate

C21H23ClFN7O4 — CID 166573199

IUPACtert-butyl N-[6-[5-[1-(2-chloro-6-fluoro-3-pyridinyl)ethoxycarbonylamino]-1-methyltriazol-4-yl]-3-pyridinyl]carbamate
SMILESCC(OC(=O)Nc1c(-c2ccc(NC(=O)OC(C)(C)C)cn2)nnn1C)c1ccc(F)nc1Cl
InChIInChI=1S/C21H23ClFN7O4/c1-11(13-7-9-15(23)26-17(13)22)33-19(31)27-18-16(28-29-30(18)5)14-8-6-12(10-24-14)25-20(32)34-21(2,3)4/h6-11H,1-5H3,(H,25,32)(H,27,31)
InChIKeyNKHPLRUJGRVELL-UHFFFAOYSA-N
MW491.91 g/mol
LogP4.72
Rot. Bonds5

About tert-butyl N-[6-[5-[1-(2-chloro-6-fluoro-3-pyridinyl)ethoxycarbonylamino]-1-methyltriazol-4-yl]-3-pyridinyl]carbamate

tert-butyl N-[6-[5-[1-(2-chloro-6-fluoro-3-pyridinyl)ethoxycarbonylamino]-1-methyltriazol-4-yl]-3-pyridinyl]carbamate (PubChem CID 166573199) has the molecular formula C21H23ClFN7O4 and a molecular weight of 491.91 g/mol. Its IUPAC name is tert-butyl N-[6-[5-[1-(2-chloro-6-fluoro-3-pyridinyl)ethoxycarbonylamino]-1-methyltriazol-4-yl]-3-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[5-[1-(2-chloro-6-fluoro-3-pyridinyl)ethoxycarbonylamino]-1-methyltriazol-4-yl]-3-pyridinyl]carbamate
PubChem CID166573199
Molecular FormulaC21H23ClFN7O4
Molecular Weight491.91 g/mol
Exact Mass491.15
IUPAC Nametert-butyl N-[6-[5-[1-(2-chloro-6-fluoro-3-pyridinyl)ethoxycarbonylamino]-1-methyltriazol-4-yl]-3-pyridinyl]carbamate
SMILESCC(OC(=O)Nc1c(-c2ccc(NC(=O)OC(C)(C)C)cn2)nnn1C)c1ccc(F)nc1Cl
InChIInChI=1S/C21H23ClFN7O4/c1-11(13-7-9-15(23)26-17(13)22)33-19(31)27-18-16(28-29-30(18)5)14-8-6-12(10-24-14)25-20(32)34-21(2,3)4/h6-11H,1-5H3,(H,25,32)(H,27,31)
InChIKeyNKHPLRUJGRVELL-UHFFFAOYSA-N
XLogP4.72
TPSA133.15 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.91
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[5-[1-(2-chloro-6-fluoro-3-pyridinyl)ethoxycarbonylamino]-1-methyltriazol-4-yl]-3-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[6-[5-[1-(2-chloro-6-fluoro-3-pyridinyl)ethoxycarbonylamino]-1-methyltriazol-4-yl]-3-pyridinyl]carbamate (CID 166573199) is tert-butyl N-[6-[5-[1-(2-chloro-6-fluoro-3-pyridinyl)ethoxycarbonylamino]-1-methyltriazol-4-yl]-3-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-[5-[1-(2-chloro-6-fluoro-3-pyridinyl)ethoxycarbonylamino]-1-methyltriazol-4-yl]-3-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[6-[5-[1-(2-chloro-6-fluoro-3-pyridinyl)ethoxycarbonylamino]-1-methyltriazol-4-yl]-3-pyridinyl]carbamate is CC(OC(=O)Nc1c(-c2ccc(NC(=O)OC(C)(C)C)cn2)nnn1C)c1ccc(F)nc1Cl.
What is the InChIKey of tert-butyl N-[6-[5-[1-(2-chloro-6-fluoro-3-pyridinyl)ethoxycarbonylamino]-1-methyltriazol-4-yl]-3-pyridinyl]carbamate?
The InChIKey is NKHPLRUJGRVELL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClFN7O4/c1-11(13-7-9-15(23)26-17(13)22)33-19(31)27-18-16(28-29-30(18)5)14-8-6-12(10-24-14)25-20(32)34-21(2,3)4/h6-11H,1-5H3,(H,25,32)(H,27,31).
What are the key properties of tert-butyl N-[6-[5-[1-(2-chloro-6-fluoro-3-pyridinyl)ethoxycarbonylamino]-1-methyltriazol-4-yl]-3-pyridinyl]carbamate?
tert-butyl N-[6-[5-[1-(2-chloro-6-fluoro-3-pyridinyl)ethoxycarbonylamino]-1-methyltriazol-4-yl]-3-pyridinyl]carbamate has a molecular weight of 491.91 g/mol, XLogP of 4.72, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[5-[1-(2-chloro-6-fluoro-3-pyridinyl)ethoxycarbonylamino]-1-methyltriazol-4-yl]-3-pyridinyl]carbamate is sourced from PubChem (CID 166573199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).