tert-butyl N-[6-(5-chloro-2-fluoro-4-pyridinyl)-2-pyridinyl]-N-[(4-methoxyoxan-4-yl)methyl]carbamate

C22H27ClFN3O4 — CID 58127426

IUPACtert-butyl N-[6-(5-chloro-2-fluoro-4-pyridinyl)-2-pyridinyl]-N-[(4-methoxyoxan-4-yl)methyl]carbamate
SMILESCOC1(CN(C(=O)OC(C)(C)C)c2cccc(-c3cc(F)ncc3Cl)n2)CCOCC1
InChIInChI=1S/C22H27ClFN3O4/c1-21(2,3)31-20(28)27(14-22(29-4)8-10-30-11-9-22)19-7-5-6-17(26-19)15-12-18(24)25-13-16(15)23/h5-7,12-13H,8-11,14H2,1-4H3
InChIKeySYFKMOWHIXKOEN-UHFFFAOYSA-N
MW451.93 g/mol
LogP4.87
Rot. Bonds5

About tert-butyl N-[6-(5-chloro-2-fluoro-4-pyridinyl)-2-pyridinyl]-N-[(4-methoxyoxan-4-yl)methyl]carbamate

tert-butyl N-[6-(5-chloro-2-fluoro-4-pyridinyl)-2-pyridinyl]-N-[(4-methoxyoxan-4-yl)methyl]carbamate (PubChem CID 58127426) has the molecular formula C22H27ClFN3O4 and a molecular weight of 451.93 g/mol. Its IUPAC name is tert-butyl N-[6-(5-chloro-2-fluoro-4-pyridinyl)-2-pyridinyl]-N-[(4-methoxyoxan-4-yl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-(5-chloro-2-fluoro-4-pyridinyl)-2-pyridinyl]-N-[(4-methoxyoxan-4-yl)methyl]carbamate
PubChem CID58127426
Molecular FormulaC22H27ClFN3O4
Molecular Weight451.93 g/mol
Exact Mass451.17
IUPAC Nametert-butyl N-[6-(5-chloro-2-fluoro-4-pyridinyl)-2-pyridinyl]-N-[(4-methoxyoxan-4-yl)methyl]carbamate
SMILESCOC1(CN(C(=O)OC(C)(C)C)c2cccc(-c3cc(F)ncc3Cl)n2)CCOCC1
InChIInChI=1S/C22H27ClFN3O4/c1-21(2,3)31-20(28)27(14-22(29-4)8-10-30-11-9-22)19-7-5-6-17(26-19)15-12-18(24)25-13-16(15)23/h5-7,12-13H,8-11,14H2,1-4H3
InChIKeySYFKMOWHIXKOEN-UHFFFAOYSA-N
XLogP4.87
TPSA73.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.93
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[6-(5-chloro-2-fluoro-4-pyridinyl)-2-pyridinyl]-N-[(4-methoxyoxan-4-yl)methyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-(5-chloro-2-fluoro-4-pyridinyl)-2-pyridinyl]-N-[(4-methoxyoxan-4-yl)methyl]carbamate?
The IUPAC name of tert-butyl N-[6-(5-chloro-2-fluoro-4-pyridinyl)-2-pyridinyl]-N-[(4-methoxyoxan-4-yl)methyl]carbamate (CID 58127426) is tert-butyl N-[6-(5-chloro-2-fluoro-4-pyridinyl)-2-pyridinyl]-N-[(4-methoxyoxan-4-yl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-(5-chloro-2-fluoro-4-pyridinyl)-2-pyridinyl]-N-[(4-methoxyoxan-4-yl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[6-(5-chloro-2-fluoro-4-pyridinyl)-2-pyridinyl]-N-[(4-methoxyoxan-4-yl)methyl]carbamate is COC1(CN(C(=O)OC(C)(C)C)c2cccc(-c3cc(F)ncc3Cl)n2)CCOCC1.
What is the InChIKey of tert-butyl N-[6-(5-chloro-2-fluoro-4-pyridinyl)-2-pyridinyl]-N-[(4-methoxyoxan-4-yl)methyl]carbamate?
The InChIKey is SYFKMOWHIXKOEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClFN3O4/c1-21(2,3)31-20(28)27(14-22(29-4)8-10-30-11-9-22)19-7-5-6-17(26-19)15-12-18(24)25-13-16(15)23/h5-7,12-13H,8-11,14H2,1-4H3.
What are the key properties of tert-butyl N-[6-(5-chloro-2-fluoro-4-pyridinyl)-2-pyridinyl]-N-[(4-methoxyoxan-4-yl)methyl]carbamate?
tert-butyl N-[6-(5-chloro-2-fluoro-4-pyridinyl)-2-pyridinyl]-N-[(4-methoxyoxan-4-yl)methyl]carbamate has a molecular weight of 451.93 g/mol, XLogP of 4.87, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-(5-chloro-2-fluoro-4-pyridinyl)-2-pyridinyl]-N-[(4-methoxyoxan-4-yl)methyl]carbamate is sourced from PubChem (CID 58127426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).