tert-butyl N-[3-[(6-bromo-3-pyrazol-1-yl-2-pyridinyl)methoxy]-6-fluoroquinolin-2-yl]carbamate

C23H21BrFN5O3 — CID 146639261

IUPACtert-butyl N-[3-[(6-bromo-3-pyrazol-1-yl-2-pyridinyl)methoxy]-6-fluoroquinolin-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1nc2ccc(F)cc2cc1OCc1nc(Br)ccc1-n1cccn1
InChIInChI=1S/C23H21BrFN5O3/c1-23(2,3)33-22(31)29-21-19(12-14-11-15(25)5-6-16(14)28-21)32-13-17-18(7-8-20(24)27-17)30-10-4-9-26-30/h4-12H,13H2,1-3H3,(H,28,29,31)
InChIKeyVXACPSUJIANFRU-UHFFFAOYSA-N
MW514.36 g/mol
LogP5.64
Rot. Bonds5

About tert-butyl N-[3-[(6-bromo-3-pyrazol-1-yl-2-pyridinyl)methoxy]-6-fluoroquinolin-2-yl]carbamate

tert-butyl N-[3-[(6-bromo-3-pyrazol-1-yl-2-pyridinyl)methoxy]-6-fluoroquinolin-2-yl]carbamate (PubChem CID 146639261) has the molecular formula C23H21BrFN5O3 and a molecular weight of 514.36 g/mol. Its IUPAC name is tert-butyl N-[3-[(6-bromo-3-pyrazol-1-yl-2-pyridinyl)methoxy]-6-fluoroquinolin-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(6-bromo-3-pyrazol-1-yl-2-pyridinyl)methoxy]-6-fluoroquinolin-2-yl]carbamate
PubChem CID146639261
Molecular FormulaC23H21BrFN5O3
Molecular Weight514.36 g/mol
Exact Mass513.08
IUPAC Nametert-butyl N-[3-[(6-bromo-3-pyrazol-1-yl-2-pyridinyl)methoxy]-6-fluoroquinolin-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1nc2ccc(F)cc2cc1OCc1nc(Br)ccc1-n1cccn1
InChIInChI=1S/C23H21BrFN5O3/c1-23(2,3)33-22(31)29-21-19(12-14-11-15(25)5-6-16(14)28-21)32-13-17-18(7-8-20(24)27-17)30-10-4-9-26-30/h4-12H,13H2,1-3H3,(H,28,29,31)
InChIKeyVXACPSUJIANFRU-UHFFFAOYSA-N
XLogP5.64
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.36
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl N-[3-[(6-bromo-3-pyrazol-1-yl-2-pyridinyl)methoxy]-6-fluoroquinolin-2-yl]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-[3-[(6-bromo-3-pyrazol-1-yl-2-pyridinyl)methoxy]-6-fluoroquinolin-2-yl]carbamate?
The IUPAC name of tert-butyl N-[3-[(6-bromo-3-pyrazol-1-yl-2-pyridinyl)methoxy]-6-fluoroquinolin-2-yl]carbamate (CID 146639261) is tert-butyl N-[3-[(6-bromo-3-pyrazol-1-yl-2-pyridinyl)methoxy]-6-fluoroquinolin-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(6-bromo-3-pyrazol-1-yl-2-pyridinyl)methoxy]-6-fluoroquinolin-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(6-bromo-3-pyrazol-1-yl-2-pyridinyl)methoxy]-6-fluoroquinolin-2-yl]carbamate is CC(C)(C)OC(=O)Nc1nc2ccc(F)cc2cc1OCc1nc(Br)ccc1-n1cccn1.
What is the InChIKey of tert-butyl N-[3-[(6-bromo-3-pyrazol-1-yl-2-pyridinyl)methoxy]-6-fluoroquinolin-2-yl]carbamate?
The InChIKey is VXACPSUJIANFRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrFN5O3/c1-23(2,3)33-22(31)29-21-19(12-14-11-15(25)5-6-16(14)28-21)32-13-17-18(7-8-20(24)27-17)30-10-4-9-26-30/h4-12H,13H2,1-3H3,(H,28,29,31).
What are the key properties of tert-butyl N-[3-[(6-bromo-3-pyrazol-1-yl-2-pyridinyl)methoxy]-6-fluoroquinolin-2-yl]carbamate?
tert-butyl N-[3-[(6-bromo-3-pyrazol-1-yl-2-pyridinyl)methoxy]-6-fluoroquinolin-2-yl]carbamate has a molecular weight of 514.36 g/mol, XLogP of 5.64, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(6-bromo-3-pyrazol-1-yl-2-pyridinyl)methoxy]-6-fluoroquinolin-2-yl]carbamate is sourced from PubChem (CID 146639261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).