N-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-5-but-2-ynoxypyridine-2-carboxamide

About N-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-5-but-2-ynoxypyridine-2-carboxamide

N-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-5-but-2-ynoxypyridine-2-carboxamide (PubChem CID 90372756) has the molecular formula C22H19F5N4O3 and a molecular weight of 482.41 g/mol. Its IUPAC name is N-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-5-but-2-ynoxypyridine-2-carboxamide.

Molecular Properties

Compound Name	N-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-5-but-2-ynoxypyridine-2-carboxamide
PubChem CID	90372756
Molecular Formula	C22H19F5N4O3
Molecular Weight	482.41 g/mol
Exact Mass	482.14
IUPAC Name	N-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-5-but-2-ynoxypyridine-2-carboxamide
SMILES	CC#CCOc1ccc(C(=O)Nc2cc(F)c(F)c([C@]3(C)C[C@@H](C(F)(F)F)OC(N)=N3)c2)nc1
InChI	InChI=1S/C22H19F5N4O3/c1-3-4-7-33-13-5-6-16(29-11-13)19(32)30-12-8-14(18(24)15(23)9-12)21(2)10-17(22(25,26)27)34-20(28)31-21/h5-6,8-9,11,17H,7,10H2,1-2H3,(H2,28,31)(H,30,32)/t17-,21-/m0/s1
InChIKey	PSPJRBGCZKBSQX-UWJYYQICSA-N
XLogP	3.90
TPSA	98.83 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	5
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.41
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-5-but-2-ynoxypyridine-2-carboxamide?

The IUPAC name of N-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-5-but-2-ynoxypyridine-2-carboxamide (CID 90372756) is N-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-5-but-2-ynoxypyridine-2-carboxamide.

What is the SMILES notation for N-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-5-but-2-ynoxypyridine-2-carboxamide?

The canonical SMILES for N-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-5-but-2-ynoxypyridine-2-carboxamide is CC#CCOc1ccc(C(=O)Nc2cc(F)c(F)c([C@]3(C)C[C@@H](C(F)(F)F)OC(N)=N3)c2)nc1.

What is the InChIKey of N-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-5-but-2-ynoxypyridine-2-carboxamide?

The InChIKey is PSPJRBGCZKBSQX-UWJYYQICSA-N. The full InChI is InChI=1S/C22H19F5N4O3/c1-3-4-7-33-13-5-6-16(29-11-13)19(32)30-12-8-14(18(24)15(23)9-12)21(2)10-17(22(25,26)27)34-20(28)31-21/h5-6,8-9,11,17H,7,10H2,1-2H3,(H2,28,31)(H,30,32)/t17-,21-/m0/s1.

What are the key properties of N-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-5-but-2-ynoxypyridine-2-carboxamide?

N-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-5-but-2-ynoxypyridine-2-carboxamide has a molecular weight of 482.41 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-5-but-2-ynoxypyridine-2-carboxamide is sourced from PubChem (CID 90372756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).