N-[3-[(4R,4aR,7aS)-2-amino-7,7-difluoro-4-methyl-6,7a-dihydro-4aH-furo[2,3-e][1,3]oxazin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide

C20H16F3N5O3 — CID 118440821

IUPACN-[3-[(4R,4aR,7aS)-2-amino-7,7-difluoro-4-methyl-6,7a-dihydro-4aH-furo[2,3-e][1,3]oxazin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
SMILESC[C@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)N=C(N)O[C@H]2[C@@H]1OCC2(F)F
InChIInChI=1S/C20H16F3N5O3/c1-19(15-16(31-18(25)28-19)20(22,23)9-30-15)12-6-11(3-4-13(12)21)27-17(29)14-5-2-10(7-24)8-26-14/h2-6,8,15-16H,9H2,1H3,(H2,25,28)(H,27,29)/t15-,16-,19+/m0/s1
InChIKeyRWLYKIWWXMZEIF-TXPKVOOTSA-N
MW431.37 g/mol
LogP2.31
Rot. Bonds3

About N-[3-[(4R,4aR,7aS)-2-amino-7,7-difluoro-4-methyl-6,7a-dihydro-4aH-furo[2,3-e][1,3]oxazin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide

N-[3-[(4R,4aR,7aS)-2-amino-7,7-difluoro-4-methyl-6,7a-dihydro-4aH-furo[2,3-e][1,3]oxazin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide (PubChem CID 118440821) has the molecular formula C20H16F3N5O3 and a molecular weight of 431.37 g/mol. Its IUPAC name is N-[3-[(4R,4aR,7aS)-2-amino-7,7-difluoro-4-methyl-6,7a-dihydro-4aH-furo[2,3-e][1,3]oxazin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(4R,4aR,7aS)-2-amino-7,7-difluoro-4-methyl-6,7a-dihydro-4aH-furo[2,3-e][1,3]oxazin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
PubChem CID118440821
Molecular FormulaC20H16F3N5O3
Molecular Weight431.37 g/mol
Exact Mass431.12
IUPAC NameN-[3-[(4R,4aR,7aS)-2-amino-7,7-difluoro-4-methyl-6,7a-dihydro-4aH-furo[2,3-e][1,3]oxazin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
SMILESC[C@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)N=C(N)O[C@H]2[C@@H]1OCC2(F)F
InChIInChI=1S/C20H16F3N5O3/c1-19(15-16(31-18(25)28-19)20(22,23)9-30-15)12-6-11(3-4-13(12)21)27-17(29)14-5-2-10(7-24)8-26-14/h2-6,8,15-16H,9H2,1H3,(H2,25,28)(H,27,29)/t15-,16-,19+/m0/s1
InChIKeyRWLYKIWWXMZEIF-TXPKVOOTSA-N
XLogP2.31
TPSA122.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.37
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[3-[(4R,4aR,7aS)-2-amino-7,7-difluoro-4-methyl-6,7a-dihydro-4aH-furo[2,3-e][1,3]oxazin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide with MolForge

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Related Compounds

Ly-2886721
CID 49837968
N-[3-[(4r)-2-Azanylidene-5,5-Bis(Fluoranyl)-4-Methyl-1,3-Oxazinan-4-Yl]-4-Fluoranyl-Phenyl]-5-Cyano-Pyridine-2-Carboxamide
CID 53241828
N-{3-[(4r,5r)-2-Amino-5-Fluoro-4-Methyl-5,6-Dihydro-4h-1,3-Oxazin-4-Yl]-4-Fluorophenyl}-5-Cyanopyridine-2-Carboxamide
CID 66558601
Oxazine 89
CID 71305058
N-{3-[(4s,5r)-2-Amino-5-Fluoro-4-(Fluoromethyl)-5,6-Dihydro-4h-1,3-Oxazin-4-Yl]-4-Fluorophenyl}-5-Cyanopyridine-2-Carboxamide
CID 66559017
N-{3-[(4s)-2-Amino-4-(Difluoromethyl)-5,6-Dihydro-4h-1,3-Oxazin-4-Yl]-4-Fluorophenyl}-5-Cyanopyridine-2-Carboxamide
CID 71112763
N-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]phenyl]-5-bromopyridine-2-carboxamide
CID 50914981
N-{3-[(4s)-2-Amino-4-Methyl-5,6-Dihydro-4h-1,3-Oxazin-4-Yl]-4-Fluorophenyl}-5-Cyanopyridine-2-Carboxamide
CID 53241445
N-{3-[(4r,5s)-2-Amino-5-Fluoro-4-Methyl-5,6-Dihydro-4h-1,3-Oxazin-4-Yl]-4-Fluorophenyl}-5-Cyanopyridine-2-Carboxamide
CID 66558858
NB-360
CID 66665322
N-{3-[(4s)-2-Amino-5,5-Difluoro-4-(Fluoromethyl)-5,6-Dihydro-4h-1,3-Oxazin-4-Yl]-4-Fluorophenyl}-5-Cyanopyridine-2-Carboxamide
CID 71112644
N-{3-[(4s,6s)-2-Amino-4-(Fluoromethyl)-6-(Trifluoromethyl)-5,6-Dihydro-4h-1,3-Oxazin-4-Yl]-4-Fluorophenyl}-5-Cyanopyridine-2-Carboxamide
CID 71305057

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4R,4aR,7aS)-2-amino-7,7-difluoro-4-methyl-6,7a-dihydro-4aH-furo[2,3-e][1,3]oxazin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide?
The IUPAC name of N-[3-[(4R,4aR,7aS)-2-amino-7,7-difluoro-4-methyl-6,7a-dihydro-4aH-furo[2,3-e][1,3]oxazin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide (CID 118440821) is N-[3-[(4R,4aR,7aS)-2-amino-7,7-difluoro-4-methyl-6,7a-dihydro-4aH-furo[2,3-e][1,3]oxazin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide.
What is the SMILES notation for N-[3-[(4R,4aR,7aS)-2-amino-7,7-difluoro-4-methyl-6,7a-dihydro-4aH-furo[2,3-e][1,3]oxazin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide?
The canonical SMILES for N-[3-[(4R,4aR,7aS)-2-amino-7,7-difluoro-4-methyl-6,7a-dihydro-4aH-furo[2,3-e][1,3]oxazin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide is C[C@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)N=C(N)O[C@H]2[C@@H]1OCC2(F)F.
What is the InChIKey of N-[3-[(4R,4aR,7aS)-2-amino-7,7-difluoro-4-methyl-6,7a-dihydro-4aH-furo[2,3-e][1,3]oxazin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide?
The InChIKey is RWLYKIWWXMZEIF-TXPKVOOTSA-N. The full InChI is InChI=1S/C20H16F3N5O3/c1-19(15-16(31-18(25)28-19)20(22,23)9-30-15)12-6-11(3-4-13(12)21)27-17(29)14-5-2-10(7-24)8-26-14/h2-6,8,15-16H,9H2,1H3,(H2,25,28)(H,27,29)/t15-,16-,19+/m0/s1.
What are the key properties of N-[3-[(4R,4aR,7aS)-2-amino-7,7-difluoro-4-methyl-6,7a-dihydro-4aH-furo[2,3-e][1,3]oxazin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide?
N-[3-[(4R,4aR,7aS)-2-amino-7,7-difluoro-4-methyl-6,7a-dihydro-4aH-furo[2,3-e][1,3]oxazin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide has a molecular weight of 431.37 g/mol, XLogP of 2.31, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4R,4aR,7aS)-2-amino-7,7-difluoro-4-methyl-6,7a-dihydro-4aH-furo[2,3-e][1,3]oxazin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide is sourced from PubChem (CID 118440821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).