N-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide;formic acid

About N-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide;formic acid

N-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide;formic acid (PubChem CID 54577356) has the molecular formula C18H18F5N5O4 and a molecular weight of 463.36 g/mol. Its IUPAC name is N-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide;formic acid.

Molecular Properties

Compound Name	N-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide;formic acid
PubChem CID	54577356
Molecular Formula	C18H18F5N5O4
Molecular Weight	463.36 g/mol
Exact Mass	463.13
IUPAC Name	N-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide;formic acid
SMILES	C[C@]1(c2cc(NC(=O)c3ccn(C(F)F)n3)ccc2F)N=C(N)COCC1(F)F.O=CO
InChI	InChI=1S/C17H16F5N5O2.CH2O2/c1-16(17(21,22)8-29-7-13(23)25-16)10-6-9(2-3-11(10)18)24-14(28)12-4-5-27(26-12)15(19)20;2-1-3/h2-6,15H,7-8H2,1H3,(H2,23,25)(H,24,28);1H,(H,2,3)/t16-;/m1./s1
InChIKey	GOOQFQPPVZTMJC-PKLMIRHRSA-N
XLogP	2.61
TPSA	131.83 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	4
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.36
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide;formic acid?

The IUPAC name of N-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide;formic acid (CID 54577356) is N-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide;formic acid.

What is the SMILES notation for N-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide;formic acid?

The canonical SMILES for N-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide;formic acid is C[C@]1(c2cc(NC(=O)c3ccn(C(F)F)n3)ccc2F)N=C(N)COCC1(F)F.O=CO.

What is the InChIKey of N-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide;formic acid?

The InChIKey is GOOQFQPPVZTMJC-PKLMIRHRSA-N. The full InChI is InChI=1S/C17H16F5N5O2.CH2O2/c1-16(17(21,22)8-29-7-13(23)25-16)10-6-9(2-3-11(10)18)24-14(28)12-4-5-27(26-12)15(19)20;2-1-3/h2-6,15H,7-8H2,1H3,(H2,23,25)(H,24,28);1H,(H,2,3)/t16-;/m1./s1.

What are the key properties of N-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide;formic acid?

N-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide;formic acid has a molecular weight of 463.36 g/mol, XLogP of 2.61, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide;formic acid is sourced from PubChem (CID 54577356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).