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

C16H13ClF3N5O2 — CID 87096366

IUPACN-[3-[5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-chloropyrazine-2-carboxamide
SMILESNC1=NC(c2cc(NC(=O)c3cnc(Cl)cn3)ccc2F)(C(F)F)COC1
InChIInChI=1S/C16H13ClF3N5O2/c17-12-5-22-11(4-23-12)14(26)24-8-1-2-10(18)9(3-8)16(15(19)20)7-27-6-13(21)25-16/h1-5,15H,6-7H2,(H2,21,25)(H,24,26)
InChIKeyTXEZTBDCHBLADF-UHFFFAOYSA-N
MW399.76 g/mol
LogP2.37
Rot. Bonds4

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

N-[3-[5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-chloropyrazine-2-carboxamide (PubChem CID 87096366) has the molecular formula C16H13ClF3N5O2 and a molecular weight of 399.76 g/mol. Its IUPAC name is N-[3-[5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-chloropyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-chloropyrazine-2-carboxamide
PubChem CID87096366
Molecular FormulaC16H13ClF3N5O2
Molecular Weight399.76 g/mol
Exact Mass399.07
IUPAC NameN-[3-[5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-chloropyrazine-2-carboxamide
SMILESNC1=NC(c2cc(NC(=O)c3cnc(Cl)cn3)ccc2F)(C(F)F)COC1
InChIInChI=1S/C16H13ClF3N5O2/c17-12-5-22-11(4-23-12)14(26)24-8-1-2-10(18)9(3-8)16(15(19)20)7-27-6-13(21)25-16/h1-5,15H,6-7H2,(H2,21,25)(H,24,26)
InChIKeyTXEZTBDCHBLADF-UHFFFAOYSA-N
XLogP2.37
TPSA102.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.76
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-methylpyrazine-2-carboxamide
CID 50914687
N-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
CID 66666032
2-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1-(5-chloropyrazin-2-yl)ethanone
CID 58118845
N-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide;hydrochloride
CID 140600732
N-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-3-chloro-5-(fluoromethoxy)pyridine-2-carboxamide
CID 56646113
N-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-2-methyl-1,3-oxazole-4-carboxamide;hydrochloride
CID 140586555
N-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-chloro-3-(methoxymethyl)pyridine-2-carboxamide
CID 70374609
N-[3-[5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-2-ethyl-1,3-oxazole-4-carboxamide
CID 66666245
5-[5-[[3-(5-chloropyrazin-2-yl)oxiran-2-yl]amino]-2-fluorophenyl]-5-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-amine
CID 123223134
N-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]imidazo[1,2-a]pyridine-2-carboxamide
CID 58118826
N-[3-[5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 66666231
(3-chloro-5-cyano-2-pyridinyl) N-[3-[5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]carbamate
CID 118193169

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-chloropyrazine-2-carboxamide?
The IUPAC name of N-[3-[5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-chloropyrazine-2-carboxamide (CID 87096366) is N-[3-[5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-chloropyrazine-2-carboxamide.
What is the SMILES notation for N-[3-[5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-chloropyrazine-2-carboxamide?
The canonical SMILES for N-[3-[5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-chloropyrazine-2-carboxamide is NC1=NC(c2cc(NC(=O)c3cnc(Cl)cn3)ccc2F)(C(F)F)COC1.
What is the InChIKey of N-[3-[5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-chloropyrazine-2-carboxamide?
The InChIKey is TXEZTBDCHBLADF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF3N5O2/c17-12-5-22-11(4-23-12)14(26)24-8-1-2-10(18)9(3-8)16(15(19)20)7-27-6-13(21)25-16/h1-5,15H,6-7H2,(H2,21,25)(H,24,26).
What are the key properties of N-[3-[5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-chloropyrazine-2-carboxamide?
N-[3-[5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-chloropyrazine-2-carboxamide has a molecular weight of 399.76 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-chloropyrazine-2-carboxamide is sourced from PubChem (CID 87096366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).