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

C16H14F3N5O3 — CID 56645305

IUPACN-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-6-oxo-1H-pyridazine-3-carboxamide
SMILESNC1=N[C@@](c2cc(NC(=O)c3ccc(=O)[nH]n3)ccc2F)(C(F)F)COC1
InChIInChI=1S/C16H14F3N5O3/c17-10-2-1-8(21-14(26)11-3-4-13(25)24-23-11)5-9(10)16(15(18)19)7-27-6-12(20)22-16/h1-5,15H,6-7H2,(H2,20,22)(H,21,26)(H,24,25)/t16-/m0/s1
InChIKeyATTNJTIPIGYNKV-INIZCTEOSA-N
MW381.31 g/mol
LogP1.01
Rot. Bonds4

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

N-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-6-oxo-1H-pyridazine-3-carboxamide (PubChem CID 56645305) has the molecular formula C16H14F3N5O3 and a molecular weight of 381.31 g/mol. Its IUPAC name is N-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-6-oxo-1H-pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-6-oxo-1H-pyridazine-3-carboxamide
PubChem CID56645305
Molecular FormulaC16H14F3N5O3
Molecular Weight381.31 g/mol
Exact Mass381.10
IUPAC NameN-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-6-oxo-1H-pyridazine-3-carboxamide
SMILESNC1=N[C@@](c2cc(NC(=O)c3ccc(=O)[nH]n3)ccc2F)(C(F)F)COC1
InChIInChI=1S/C16H14F3N5O3/c17-10-2-1-8(21-14(26)11-3-4-13(25)24-23-11)5-9(10)16(15(18)19)7-27-6-12(20)22-16/h1-5,15H,6-7H2,(H2,20,22)(H,21,26)(H,24,25)/t16-/m0/s1
InChIKeyATTNJTIPIGYNKV-INIZCTEOSA-N
XLogP1.01
TPSA122.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.31
LogP ≤ 51.01
H-Bond Donors ≤ 53
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]-6-oxo-1H-pyridazine-3-carboxamide?
The IUPAC name of N-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-6-oxo-1H-pyridazine-3-carboxamide (CID 56645305) is N-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-6-oxo-1H-pyridazine-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]-6-oxo-1H-pyridazine-3-carboxamide?
The canonical SMILES for N-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-6-oxo-1H-pyridazine-3-carboxamide is NC1=N[C@@](c2cc(NC(=O)c3ccc(=O)[nH]n3)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]-6-oxo-1H-pyridazine-3-carboxamide?
The InChIKey is ATTNJTIPIGYNKV-INIZCTEOSA-N. The full InChI is InChI=1S/C16H14F3N5O3/c17-10-2-1-8(21-14(26)11-3-4-13(25)24-23-11)5-9(10)16(15(18)19)7-27-6-12(20)22-16/h1-5,15H,6-7H2,(H2,20,22)(H,21,26)(H,24,25)/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]-6-oxo-1H-pyridazine-3-carboxamide?
N-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-6-oxo-1H-pyridazine-3-carboxamide has a molecular weight of 381.31 g/mol, XLogP of 1.01, 4 rotatable bonds, 3 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]-6-oxo-1H-pyridazine-3-carboxamide is sourced from PubChem (CID 56645305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).