N-[(S)-(3-bromo-2-pyridinyl)-[3-fluoro-4-(fluoromethoxy)phenyl]methyl]-2-oxo-3H-1,3-benzoxazole-5-carboxamide

C21H14BrF2N3O4 — CID 90124835

IUPACN-[(S)-(3-bromo-2-pyridinyl)-[3-fluoro-4-(fluoromethoxy)phenyl]methyl]-2-oxo-3H-1,3-benzoxazole-5-carboxamide
SMILESO=C(N[C@@H](c1ccc(OCF)c(F)c1)c1ncccc1Br)c1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C21H14BrF2N3O4/c22-13-2-1-7-25-19(13)18(11-3-5-16(30-10-23)14(24)8-11)27-20(28)12-4-6-17-15(9-12)26-21(29)31-17/h1-9,18H,10H2,(H,26,29)(H,27,28)/t18-/m0/s1
InChIKeyKNDPDKXDJMWVJD-SFHVURJKSA-N
MW490.26 g/mol
LogP4.24
Rot. Bonds6

About N-[(S)-(3-bromo-2-pyridinyl)-[3-fluoro-4-(fluoromethoxy)phenyl]methyl]-2-oxo-3H-1,3-benzoxazole-5-carboxamide

N-[(S)-(3-bromo-2-pyridinyl)-[3-fluoro-4-(fluoromethoxy)phenyl]methyl]-2-oxo-3H-1,3-benzoxazole-5-carboxamide (PubChem CID 90124835) has the molecular formula C21H14BrF2N3O4 and a molecular weight of 490.26 g/mol. Its IUPAC name is N-[(S)-(3-bromo-2-pyridinyl)-[3-fluoro-4-(fluoromethoxy)phenyl]methyl]-2-oxo-3H-1,3-benzoxazole-5-carboxamide.

Molecular Properties

Compound NameN-[(S)-(3-bromo-2-pyridinyl)-[3-fluoro-4-(fluoromethoxy)phenyl]methyl]-2-oxo-3H-1,3-benzoxazole-5-carboxamide
PubChem CID90124835
Molecular FormulaC21H14BrF2N3O4
Molecular Weight490.26 g/mol
Exact Mass489.01
IUPAC NameN-[(S)-(3-bromo-2-pyridinyl)-[3-fluoro-4-(fluoromethoxy)phenyl]methyl]-2-oxo-3H-1,3-benzoxazole-5-carboxamide
SMILESO=C(N[C@@H](c1ccc(OCF)c(F)c1)c1ncccc1Br)c1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C21H14BrF2N3O4/c22-13-2-1-7-25-19(13)18(11-3-5-16(30-10-23)14(24)8-11)27-20(28)12-4-6-17-15(9-12)26-21(29)31-17/h1-9,18H,10H2,(H,26,29)(H,27,28)/t18-/m0/s1
InChIKeyKNDPDKXDJMWVJD-SFHVURJKSA-N
XLogP4.24
TPSA97.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.26
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(S)-(3-bromo-2-pyridinyl)-[3-fluoro-4-(fluoromethoxy)phenyl]methyl]-2-oxo-3H-1,3-benzoxazole-5-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

N-[(3-bromo-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-2-oxo-3H-1,3-benzoxazole-5-carboxamide
CID 71144319
N-[(S)-[3-fluoro-4-(fluoromethoxy)phenyl]-(3-fluoro-2-pyridinyl)methyl]-2-oxo-1H-[1,3]oxazolo[5,4-b]pyridine-5-carboxamide
CID 90124875
N-[(R)-[3-fluoro-4-(fluoromethoxy)phenyl]-(3-fluoro-2-pyridinyl)methyl]-6-oxo-1H-pyridine-3-carboxamide
CID 90124837
N-[(S)-[3-fluoro-4-(fluoromethoxy)phenyl]-(3-fluoro-2-pyridinyl)methyl]-1-methyl-6-oxopyridine-3-carboxamide
CID 90124768
N-[(S)-[3-fluoro-4-(fluoromethoxy)phenyl]-(3-fluoro-2-pyridinyl)methyl]-5-methoxy-6-oxo-1H-pyridine-2-carboxamide
CID 90124864
methyl 6-[[(S)-[3-fluoro-4-(fluoromethoxy)phenyl]-(3-fluoro-2-pyridinyl)methyl]carbamoyl]pyridine-3-carboxylate
CID 90124881
4-amino-N-[(S)-[3-fluoro-4-(fluoromethoxy)phenyl]-(3-fluoro-2-pyridinyl)methyl]-5-hydroxypyridine-2-carboxamide
CID 90225826
4-chloro-N-[(S)-(4-chloro-3-fluorophenyl)-(3-chloro-2-pyridinyl)methyl]-3-fluorobenzamide
CID 130288176
2-oxo-3H-1,3-benzoxazole-5-carbohydrazide
CID 116843327
N-[[3-fluoro-4-(fluoromethoxy)phenyl]-(5-methyl-2-pyridinyl)methyl]-6-oxo-1H-pyridine-3-carboxamide
CID 90227655
N-[[3-fluoro-4-(trifluoromethoxy)phenyl]-(3-methyl-2-pyridinyl)methyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 71144657
N-[(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-1-(2-hydroxypropyl)-6-oxopyridine-3-carboxamide
CID 78018918

Frequently Asked Questions

What is the IUPAC name of N-[(S)-(3-bromo-2-pyridinyl)-[3-fluoro-4-(fluoromethoxy)phenyl]methyl]-2-oxo-3H-1,3-benzoxazole-5-carboxamide?
The IUPAC name of N-[(S)-(3-bromo-2-pyridinyl)-[3-fluoro-4-(fluoromethoxy)phenyl]methyl]-2-oxo-3H-1,3-benzoxazole-5-carboxamide (CID 90124835) is N-[(S)-(3-bromo-2-pyridinyl)-[3-fluoro-4-(fluoromethoxy)phenyl]methyl]-2-oxo-3H-1,3-benzoxazole-5-carboxamide.
What is the SMILES notation for N-[(S)-(3-bromo-2-pyridinyl)-[3-fluoro-4-(fluoromethoxy)phenyl]methyl]-2-oxo-3H-1,3-benzoxazole-5-carboxamide?
The canonical SMILES for N-[(S)-(3-bromo-2-pyridinyl)-[3-fluoro-4-(fluoromethoxy)phenyl]methyl]-2-oxo-3H-1,3-benzoxazole-5-carboxamide is O=C(N[C@@H](c1ccc(OCF)c(F)c1)c1ncccc1Br)c1ccc2oc(=O)[nH]c2c1.
What is the InChIKey of N-[(S)-(3-bromo-2-pyridinyl)-[3-fluoro-4-(fluoromethoxy)phenyl]methyl]-2-oxo-3H-1,3-benzoxazole-5-carboxamide?
The InChIKey is KNDPDKXDJMWVJD-SFHVURJKSA-N. The full InChI is InChI=1S/C21H14BrF2N3O4/c22-13-2-1-7-25-19(13)18(11-3-5-16(30-10-23)14(24)8-11)27-20(28)12-4-6-17-15(9-12)26-21(29)31-17/h1-9,18H,10H2,(H,26,29)(H,27,28)/t18-/m0/s1.
What are the key properties of N-[(S)-(3-bromo-2-pyridinyl)-[3-fluoro-4-(fluoromethoxy)phenyl]methyl]-2-oxo-3H-1,3-benzoxazole-5-carboxamide?
N-[(S)-(3-bromo-2-pyridinyl)-[3-fluoro-4-(fluoromethoxy)phenyl]methyl]-2-oxo-3H-1,3-benzoxazole-5-carboxamide has a molecular weight of 490.26 g/mol, XLogP of 4.24, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(3-bromo-2-pyridinyl)-[3-fluoro-4-(fluoromethoxy)phenyl]methyl]-2-oxo-3H-1,3-benzoxazole-5-carboxamide is sourced from PubChem (CID 90124835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).