N-[3-[(4S,7R,8aR)-2-amino-4-(fluoromethyl)-7-methyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-e][1,3]oxazin-4-yl]-4-fluorophenyl]-5-(difluoromethyl)pyrazine-2-carboxamide

C21H21F4N5O3 — CID 166685674

IUPACN-[3-[(4S,7R,8aR)-2-amino-4-(fluoromethyl)-7-methyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-e][1,3]oxazin-4-yl]-4-fluorophenyl]-5-(difluoromethyl)pyrazine-2-carboxamide
SMILESC[C@@H]1C[C@H]2OC(N)=N[C@](CF)(c3cc(NC(=O)c4cnc(C(F)F)cn4)ccc3F)C2CO1
InChIInChI=1S/C21H21F4N5O3/c1-10-4-17-13(8-32-10)21(9-22,30-20(26)33-17)12-5-11(2-3-14(12)23)29-19(31)16-7-27-15(6-28-16)18(24)25/h2-3,5-7,10,13,17-18H,4,8-9H2,1H3,(H2,26,30)(H,29,31)/t10-,13?,17-,21-/m1/s1
InChIKeyHTHVPNAIXANCLW-ISPHKMERSA-N
MW467.42 g/mol
LogP3.11
Rot. Bonds5

About N-[3-[(4S,7R,8aR)-2-amino-4-(fluoromethyl)-7-methyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-e][1,3]oxazin-4-yl]-4-fluorophenyl]-5-(difluoromethyl)pyrazine-2-carboxamide

N-[3-[(4S,7R,8aR)-2-amino-4-(fluoromethyl)-7-methyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-e][1,3]oxazin-4-yl]-4-fluorophenyl]-5-(difluoromethyl)pyrazine-2-carboxamide (PubChem CID 166685674) has the molecular formula C21H21F4N5O3 and a molecular weight of 467.42 g/mol. Its IUPAC name is N-[3-[(4S,7R,8aR)-2-amino-4-(fluoromethyl)-7-methyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-e][1,3]oxazin-4-yl]-4-fluorophenyl]-5-(difluoromethyl)pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(4S,7R,8aR)-2-amino-4-(fluoromethyl)-7-methyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-e][1,3]oxazin-4-yl]-4-fluorophenyl]-5-(difluoromethyl)pyrazine-2-carboxamide
PubChem CID166685674
Molecular FormulaC21H21F4N5O3
Molecular Weight467.42 g/mol
Exact Mass467.16
IUPAC NameN-[3-[(4S,7R,8aR)-2-amino-4-(fluoromethyl)-7-methyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-e][1,3]oxazin-4-yl]-4-fluorophenyl]-5-(difluoromethyl)pyrazine-2-carboxamide
SMILESC[C@@H]1C[C@H]2OC(N)=N[C@](CF)(c3cc(NC(=O)c4cnc(C(F)F)cn4)ccc3F)C2CO1
InChIInChI=1S/C21H21F4N5O3/c1-10-4-17-13(8-32-10)21(9-22,30-20(26)33-17)12-5-11(2-3-14(12)23)29-19(31)16-7-27-15(6-28-16)18(24)25/h2-3,5-7,10,13,17-18H,4,8-9H2,1H3,(H2,26,30)(H,29,31)/t10-,13?,17-,21-/m1/s1
InChIKeyHTHVPNAIXANCLW-ISPHKMERSA-N
XLogP3.11
TPSA111.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.42
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[3-[(4S,7R,8aR)-2-amino-4-(fluoromethyl)-7-methyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-e][1,3]oxazin-4-yl]-4-fluorophenyl]-5-(difluoromethyl)pyrazine-2-carboxamide with MolForge

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Related Compounds

N-[3-[(4S,4aS,7S,8aR)-2-amino-4-(fluoromethyl)-7-methyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-e][1,3]oxazin-4-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyrazine-2-carboxamide
CID 160696094
N-[3-[(4S,4aS,7R,8aR)-2-amino-4-(fluoromethyl)-7-methyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-e][1,3]oxazin-4-yl]-4-chlorophenyl]-5-methoxypyrazine-2-carboxamide
CID 166685708
N-[3-[(4S,4aS,7S,8aR)-2-amino-4,7-bis(fluoromethyl)-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-e][1,3]oxazin-4-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyrazine-2-carboxamide
CID 166685680
N-[3-[(4S,4aS,7R,8aR)-2-amino-4-(fluoromethyl)-7-methyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-e][1,3]oxazin-4-yl]-4-fluorophenyl]-3-methyl-5-(trifluoromethyl)pyridine-2-carboxamide
CID 166685669
N-[3-[2-amino-4-(fluoromethyl)-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-e][1,3]oxazin-4-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
CID 166685719
N-[3-[(4S,4aR,7aR)-2-amino-6,6-difluoro-4-(fluoromethyl)-4a,5,7,7a-tetrahydrocyclopenta[e][1,3]oxazin-4-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
CID 71516862
N-[3-[(4S,4aR,7aR)-2-amino-6,6-difluoro-4-(fluoromethyl)-4a,5,7,7a-tetrahydrocyclopenta[e][1,3]oxazin-4-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyrazine-2-carboxamide
CID 71516975
N-[3-[(4S,4aS,5S,7aS)-2-amino-5-ethyl-4-(fluoromethyl)-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-4-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyrazine-2-carboxamide
CID 170720192
N-[3-[(5S,6R)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-chloropyridine-2-carboxamide
CID 138106827
N-[3-[2-amino-6,6-difluoro-4-(fluoromethyl)-4a,5,7,7a-tetrahydrocyclopenta[e][1,3]oxazin-4-yl]-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide
CID 78094673
N-[3-[(1S,5R,6S)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-5-fluoro-4-methoxyphenyl]-5-chloropyridine-2-carboxamide
CID 90414897
N-[3-[2-amino-5-ethyl-4-(fluoromethyl)-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-e][1,3]oxazin-4-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyrazine-2-carboxamide
CID 166685721

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4S,7R,8aR)-2-amino-4-(fluoromethyl)-7-methyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-e][1,3]oxazin-4-yl]-4-fluorophenyl]-5-(difluoromethyl)pyrazine-2-carboxamide?
The IUPAC name of N-[3-[(4S,7R,8aR)-2-amino-4-(fluoromethyl)-7-methyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-e][1,3]oxazin-4-yl]-4-fluorophenyl]-5-(difluoromethyl)pyrazine-2-carboxamide (CID 166685674) is N-[3-[(4S,7R,8aR)-2-amino-4-(fluoromethyl)-7-methyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-e][1,3]oxazin-4-yl]-4-fluorophenyl]-5-(difluoromethyl)pyrazine-2-carboxamide.
What is the SMILES notation for N-[3-[(4S,7R,8aR)-2-amino-4-(fluoromethyl)-7-methyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-e][1,3]oxazin-4-yl]-4-fluorophenyl]-5-(difluoromethyl)pyrazine-2-carboxamide?
The canonical SMILES for N-[3-[(4S,7R,8aR)-2-amino-4-(fluoromethyl)-7-methyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-e][1,3]oxazin-4-yl]-4-fluorophenyl]-5-(difluoromethyl)pyrazine-2-carboxamide is C[C@@H]1C[C@H]2OC(N)=N[C@](CF)(c3cc(NC(=O)c4cnc(C(F)F)cn4)ccc3F)C2CO1.
What is the InChIKey of N-[3-[(4S,7R,8aR)-2-amino-4-(fluoromethyl)-7-methyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-e][1,3]oxazin-4-yl]-4-fluorophenyl]-5-(difluoromethyl)pyrazine-2-carboxamide?
The InChIKey is HTHVPNAIXANCLW-ISPHKMERSA-N. The full InChI is InChI=1S/C21H21F4N5O3/c1-10-4-17-13(8-32-10)21(9-22,30-20(26)33-17)12-5-11(2-3-14(12)23)29-19(31)16-7-27-15(6-28-16)18(24)25/h2-3,5-7,10,13,17-18H,4,8-9H2,1H3,(H2,26,30)(H,29,31)/t10-,13?,17-,21-/m1/s1.
What are the key properties of N-[3-[(4S,7R,8aR)-2-amino-4-(fluoromethyl)-7-methyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-e][1,3]oxazin-4-yl]-4-fluorophenyl]-5-(difluoromethyl)pyrazine-2-carboxamide?
N-[3-[(4S,7R,8aR)-2-amino-4-(fluoromethyl)-7-methyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-e][1,3]oxazin-4-yl]-4-fluorophenyl]-5-(difluoromethyl)pyrazine-2-carboxamide has a molecular weight of 467.42 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4S,7R,8aR)-2-amino-4-(fluoromethyl)-7-methyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-e][1,3]oxazin-4-yl]-4-fluorophenyl]-5-(difluoromethyl)pyrazine-2-carboxamide is sourced from PubChem (CID 166685674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).