N-[3-[(5S)-2-amino-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-7a-yl]-4-fluorophenyl]-3-cyano-1-methyl-2H-pyridine-6-carboxamide

C21H19F4N5O3 — CID 163679181

IUPACN-[3-[(5S)-2-amino-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-7a-yl]-4-fluorophenyl]-3-cyano-1-methyl-2H-pyridine-6-carboxamide
SMILESCN1CC(C#N)=CC=C1C(=O)Nc1ccc(F)c(C23CO[C@H](C(F)(F)F)C2COC(N)=N3)c1
InChIInChI=1S/C21H19F4N5O3/c1-30-8-11(7-26)2-5-16(30)18(31)28-12-3-4-15(22)13(6-12)20-10-33-17(21(23,24)25)14(20)9-32-19(27)29-20/h2-6,14,17H,8-10H2,1H3,(H2,27,29)(H,28,31)/t14?,17-,20?/m0/s1
InChIKeyJJIYDARJNYWUOH-WSGJVKOYSA-N
MW465.41 g/mol
LogP2.16
Rot. Bonds3

About N-[3-[(5S)-2-amino-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-7a-yl]-4-fluorophenyl]-3-cyano-1-methyl-2H-pyridine-6-carboxamide

N-[3-[(5S)-2-amino-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-7a-yl]-4-fluorophenyl]-3-cyano-1-methyl-2H-pyridine-6-carboxamide (PubChem CID 163679181) has the molecular formula C21H19F4N5O3 and a molecular weight of 465.41 g/mol. Its IUPAC name is N-[3-[(5S)-2-amino-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-7a-yl]-4-fluorophenyl]-3-cyano-1-methyl-2H-pyridine-6-carboxamide.

Molecular Properties

Compound NameN-[3-[(5S)-2-amino-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-7a-yl]-4-fluorophenyl]-3-cyano-1-methyl-2H-pyridine-6-carboxamide
PubChem CID163679181
Molecular FormulaC21H19F4N5O3
Molecular Weight465.41 g/mol
Exact Mass465.14
IUPAC NameN-[3-[(5S)-2-amino-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-7a-yl]-4-fluorophenyl]-3-cyano-1-methyl-2H-pyridine-6-carboxamide
SMILESCN1CC(C#N)=CC=C1C(=O)Nc1ccc(F)c(C23CO[C@H](C(F)(F)F)C2COC(N)=N3)c1
InChIInChI=1S/C21H19F4N5O3/c1-30-8-11(7-26)2-5-16(30)18(31)28-12-3-4-15(22)13(6-12)20-10-33-17(21(23,24)25)14(20)9-32-19(27)29-20/h2-6,14,17H,8-10H2,1H3,(H2,27,29)(H,28,31)/t14?,17-,20?/m0/s1
InChIKeyJJIYDARJNYWUOH-WSGJVKOYSA-N
XLogP2.16
TPSA112.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.41
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[3-[(5S)-2-amino-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-7a-yl]-4-fluorophenyl]-3-cyano-1-methyl-2H-pyridine-6-carboxamide with MolForge

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Related Compounds

N-[3-[(3S,4aR,5R,7aR)-2-amino-3-cyano-3-methyl-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-b]pyridin-7a-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 146414759
N-[3-[(4aS)-2-amino-5-(1,1-difluoroethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 139364835
N-[3-[(3S,4aS,5S,7aS)-2-amino-3-ethynyl-3-methyl-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-b]pyridin-7a-yl]-4-fluorophenyl]-5-chloropyrimidine-2-carboxamide
CID 162607925
N-[3-[2-amino-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide
CID 76555705
N-[3-(2-amino-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]oxazin-7a-yl)-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 53251674
N-[3-[(4aS,5S,7aR)-2-amino-5-ethyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 123826070
N-[3-[(4aR,7aS)-2-benzamido-5-(1,1-difluoroethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-7a-yl]-4-fluorophenyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 138534050
N-[3-(2-amino-3-methyl-4-oxo-5,7-dihydro-4aH-furo[3,4-d]pyrimidin-7a-yl)-4-fluorophenyl]-5-cyanopyrazine-2-carboxamide
CID 163828941
N-[3-[(4aS)-2-amino-5-fluoro-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 67217181
N-[3-[(4aS,5S,8aS)-2-amino-5-fluoro-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 45279684
N-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorophenyl]-1,3-oxazole-4-carboxamide
CID 53241006
N-[3-[(8aS)-2-amino-4,4a,5,6,7,8-hexahydro-3,1-benzoxazin-8a-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
CID 53251519

Frequently Asked Questions

What is the IUPAC name of N-[3-[(5S)-2-amino-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-7a-yl]-4-fluorophenyl]-3-cyano-1-methyl-2H-pyridine-6-carboxamide?
The IUPAC name of N-[3-[(5S)-2-amino-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-7a-yl]-4-fluorophenyl]-3-cyano-1-methyl-2H-pyridine-6-carboxamide (CID 163679181) is N-[3-[(5S)-2-amino-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-7a-yl]-4-fluorophenyl]-3-cyano-1-methyl-2H-pyridine-6-carboxamide.
What is the SMILES notation for N-[3-[(5S)-2-amino-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-7a-yl]-4-fluorophenyl]-3-cyano-1-methyl-2H-pyridine-6-carboxamide?
The canonical SMILES for N-[3-[(5S)-2-amino-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-7a-yl]-4-fluorophenyl]-3-cyano-1-methyl-2H-pyridine-6-carboxamide is CN1CC(C#N)=CC=C1C(=O)Nc1ccc(F)c(C23CO[C@H](C(F)(F)F)C2COC(N)=N3)c1.
What is the InChIKey of N-[3-[(5S)-2-amino-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-7a-yl]-4-fluorophenyl]-3-cyano-1-methyl-2H-pyridine-6-carboxamide?
The InChIKey is JJIYDARJNYWUOH-WSGJVKOYSA-N. The full InChI is InChI=1S/C21H19F4N5O3/c1-30-8-11(7-26)2-5-16(30)18(31)28-12-3-4-15(22)13(6-12)20-10-33-17(21(23,24)25)14(20)9-32-19(27)29-20/h2-6,14,17H,8-10H2,1H3,(H2,27,29)(H,28,31)/t14?,17-,20?/m0/s1.
What are the key properties of N-[3-[(5S)-2-amino-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-7a-yl]-4-fluorophenyl]-3-cyano-1-methyl-2H-pyridine-6-carboxamide?
N-[3-[(5S)-2-amino-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-7a-yl]-4-fluorophenyl]-3-cyano-1-methyl-2H-pyridine-6-carboxamide has a molecular weight of 465.41 g/mol, XLogP of 2.16, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(5S)-2-amino-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-7a-yl]-4-fluorophenyl]-3-cyano-1-methyl-2H-pyridine-6-carboxamide is sourced from PubChem (CID 163679181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).