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

C16H16F3N5O2 — CID 58118828

IUPACN-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1-methylpyrazole-3-carboxamide
SMILESCn1ccc(C(=O)Nc2ccc(F)c([C@]3(C(F)F)COCC(N)=N3)c2)n1
InChIInChI=1S/C16H16F3N5O2/c1-24-5-4-12(23-24)14(25)21-9-2-3-11(17)10(6-9)16(15(18)19)8-26-7-13(20)22-16/h2-6,15H,7-8H2,1H3,(H2,20,22)(H,21,25)/t16-/m0/s1
InChIKeyCBLDZBBQCRNDJM-INIZCTEOSA-N
MW367.33 g/mol
LogP1.66
Rot. Bonds4

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

N-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1-methylpyrazole-3-carboxamide (PubChem CID 58118828) has the molecular formula C16H16F3N5O2 and a molecular weight of 367.33 g/mol. Its IUPAC name is N-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1-methylpyrazole-3-carboxamide
PubChem CID58118828
Molecular FormulaC16H16F3N5O2
Molecular Weight367.33 g/mol
Exact Mass367.13
IUPAC NameN-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1-methylpyrazole-3-carboxamide
SMILESCn1ccc(C(=O)Nc2ccc(F)c([C@]3(C(F)F)COCC(N)=N3)c2)n1
InChIInChI=1S/C16H16F3N5O2/c1-24-5-4-12(23-24)14(25)21-9-2-3-11(17)10(6-9)16(15(18)19)8-26-7-13(20)22-16/h2-6,15H,7-8H2,1H3,(H2,20,22)(H,21,25)/t16-/m0/s1
InChIKeyCBLDZBBQCRNDJM-INIZCTEOSA-N
XLogP1.66
TPSA94.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.33
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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]-1-methylpyrazole-3-carboxamide?
The IUPAC name of N-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1-methylpyrazole-3-carboxamide (CID 58118828) is N-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1-methylpyrazole-3-carboxamide is Cn1ccc(C(=O)Nc2ccc(F)c([C@]3(C(F)F)COCC(N)=N3)c2)n1.
What is the InChIKey of N-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1-methylpyrazole-3-carboxamide?
The InChIKey is CBLDZBBQCRNDJM-INIZCTEOSA-N. The full InChI is InChI=1S/C16H16F3N5O2/c1-24-5-4-12(23-24)14(25)21-9-2-3-11(17)10(6-9)16(15(18)19)8-26-7-13(20)22-16/h2-6,15H,7-8H2,1H3,(H2,20,22)(H,21,25)/t16-/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]-1-methylpyrazole-3-carboxamide?
N-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1-methylpyrazole-3-carboxamide has a molecular weight of 367.33 g/mol, XLogP of 1.66, 4 rotatable bonds, 2 hydrogen bond donors, and 6 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]-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 58118828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).