N-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-bromo-3-chloropyridine-2-carboxamide

C17H13BrClF3N4O2 — CID 56645103

IUPACN-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-bromo-3-chloropyridine-2-carboxamide
SMILESNC1=N[C@@](c2cc(NC(=O)c3ncc(Br)cc3Cl)ccc2F)(C(F)F)COC1
InChIInChI=1S/C17H13BrClF3N4O2/c18-8-3-11(19)14(24-5-8)15(27)25-9-1-2-12(20)10(4-9)17(16(21)22)7-28-6-13(23)26-17/h1-5,16H,6-7H2,(H2,23,26)(H,25,27)/t17-/m0/s1
InChIKeyKLDFTGBUBUASGA-KRWDZBQOSA-N
MW477.67 g/mol
LogP3.74
Rot. Bonds4

About N-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-bromo-3-chloropyridine-2-carboxamide

N-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-bromo-3-chloropyridine-2-carboxamide (PubChem CID 56645103) has the molecular formula C17H13BrClF3N4O2 and a molecular weight of 477.67 g/mol. Its IUPAC name is N-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-bromo-3-chloropyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-bromo-3-chloropyridine-2-carboxamide
PubChem CID56645103
Molecular FormulaC17H13BrClF3N4O2
Molecular Weight477.67 g/mol
Exact Mass475.99
IUPAC NameN-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-bromo-3-chloropyridine-2-carboxamide
SMILESNC1=N[C@@](c2cc(NC(=O)c3ncc(Br)cc3Cl)ccc2F)(C(F)F)COC1
InChIInChI=1S/C17H13BrClF3N4O2/c18-8-3-11(19)14(24-5-8)15(27)25-9-1-2-12(20)10(4-9)17(16(21)22)7-28-6-13(23)26-17/h1-5,16H,6-7H2,(H2,23,26)(H,25,27)/t17-/m0/s1
InChIKeyKLDFTGBUBUASGA-KRWDZBQOSA-N
XLogP3.74
TPSA89.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.67
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-bromo-3-chloropyridine-2-carboxamide?
The IUPAC name of N-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-bromo-3-chloropyridine-2-carboxamide (CID 56645103) is N-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-bromo-3-chloropyridine-2-carboxamide.
What is the SMILES notation for N-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-bromo-3-chloropyridine-2-carboxamide?
The canonical SMILES for N-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-bromo-3-chloropyridine-2-carboxamide is NC1=N[C@@](c2cc(NC(=O)c3ncc(Br)cc3Cl)ccc2F)(C(F)F)COC1.
What is the InChIKey of N-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-bromo-3-chloropyridine-2-carboxamide?
The InChIKey is KLDFTGBUBUASGA-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H13BrClF3N4O2/c18-8-3-11(19)14(24-5-8)15(27)25-9-1-2-12(20)10(4-9)17(16(21)22)7-28-6-13(23)26-17/h1-5,16H,6-7H2,(H2,23,26)(H,25,27)/t17-/m0/s1.
What are the key properties of N-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-bromo-3-chloropyridine-2-carboxamide?
N-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-bromo-3-chloropyridine-2-carboxamide has a molecular weight of 477.67 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-bromo-3-chloropyridine-2-carboxamide is sourced from PubChem (CID 56645103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).