4-[(4aS,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(4,6-difluoro-1H-benzimidazol-2-yl)-5-(3,5-difluorophenyl)-N-methylpyridin-2-amine

C26H24F4N6O — CID 163199978

IUPAC4-[(4aS,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(4,6-difluoro-1H-benzimidazol-2-yl)-5-(3,5-difluorophenyl)-N-methylpyridin-2-amine
SMILESCNc1ncc(-c2cc(F)cc(F)c2)c(N2CC[C@@H]3NCCO[C@H]3C2)c1-c1nc2c(F)cc(F)cc2[nH]1
InChIInChI=1S/C26H24F4N6O/c1-31-25-22(26-34-20-10-16(29)9-18(30)23(20)35-26)24(36-4-2-19-21(12-36)37-5-3-32-19)17(11-33-25)13-6-14(27)8-15(28)7-13/h6-11,19,21,32H,2-5,12H2,1H3,(H,31,33)(H,34,35)/t19-,21-/m0/s1
InChIKeyGVEZSDXOKICBGW-FPOVZHCZSA-N
MW512.51 g/mol
LogP4.46
Rot. Bonds4

About 4-[(4aS,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(4,6-difluoro-1H-benzimidazol-2-yl)-5-(3,5-difluorophenyl)-N-methylpyridin-2-amine

4-[(4aS,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(4,6-difluoro-1H-benzimidazol-2-yl)-5-(3,5-difluorophenyl)-N-methylpyridin-2-amine (PubChem CID 163199978) has the molecular formula C26H24F4N6O and a molecular weight of 512.51 g/mol. Its IUPAC name is 4-[(4aS,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(4,6-difluoro-1H-benzimidazol-2-yl)-5-(3,5-difluorophenyl)-N-methylpyridin-2-amine.

Molecular Properties

Compound Name4-[(4aS,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(4,6-difluoro-1H-benzimidazol-2-yl)-5-(3,5-difluorophenyl)-N-methylpyridin-2-amine
PubChem CID163199978
Molecular FormulaC26H24F4N6O
Molecular Weight512.51 g/mol
Exact Mass512.19
IUPAC Name4-[(4aS,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(4,6-difluoro-1H-benzimidazol-2-yl)-5-(3,5-difluorophenyl)-N-methylpyridin-2-amine
SMILESCNc1ncc(-c2cc(F)cc(F)c2)c(N2CC[C@@H]3NCCO[C@H]3C2)c1-c1nc2c(F)cc(F)cc2[nH]1
InChIInChI=1S/C26H24F4N6O/c1-31-25-22(26-34-20-10-16(29)9-18(30)23(20)35-26)24(36-4-2-19-21(12-36)37-5-3-32-19)17(11-33-25)13-6-14(27)8-15(28)7-13/h6-11,19,21,32H,2-5,12H2,1H3,(H,31,33)(H,34,35)/t19-,21-/m0/s1
InChIKeyGVEZSDXOKICBGW-FPOVZHCZSA-N
XLogP4.46
TPSA78.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.51
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[(4aS,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(4,6-difluoro-1H-benzimidazol-2-yl)-5-(3,5-difluorophenyl)-N-methylpyridin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(4aS,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(4,6-difluoro-1H-benzimidazol-2-yl)-5-(3,5-difluorophenyl)-N-methylpyridin-2-amine?
The IUPAC name of 4-[(4aS,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(4,6-difluoro-1H-benzimidazol-2-yl)-5-(3,5-difluorophenyl)-N-methylpyridin-2-amine (CID 163199978) is 4-[(4aS,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(4,6-difluoro-1H-benzimidazol-2-yl)-5-(3,5-difluorophenyl)-N-methylpyridin-2-amine.
What is the SMILES notation for 4-[(4aS,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(4,6-difluoro-1H-benzimidazol-2-yl)-5-(3,5-difluorophenyl)-N-methylpyridin-2-amine?
The canonical SMILES for 4-[(4aS,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(4,6-difluoro-1H-benzimidazol-2-yl)-5-(3,5-difluorophenyl)-N-methylpyridin-2-amine is CNc1ncc(-c2cc(F)cc(F)c2)c(N2CC[C@@H]3NCCO[C@H]3C2)c1-c1nc2c(F)cc(F)cc2[nH]1.
What is the InChIKey of 4-[(4aS,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(4,6-difluoro-1H-benzimidazol-2-yl)-5-(3,5-difluorophenyl)-N-methylpyridin-2-amine?
The InChIKey is GVEZSDXOKICBGW-FPOVZHCZSA-N. The full InChI is InChI=1S/C26H24F4N6O/c1-31-25-22(26-34-20-10-16(29)9-18(30)23(20)35-26)24(36-4-2-19-21(12-36)37-5-3-32-19)17(11-33-25)13-6-14(27)8-15(28)7-13/h6-11,19,21,32H,2-5,12H2,1H3,(H,31,33)(H,34,35)/t19-,21-/m0/s1.
What are the key properties of 4-[(4aS,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(4,6-difluoro-1H-benzimidazol-2-yl)-5-(3,5-difluorophenyl)-N-methylpyridin-2-amine?
4-[(4aS,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(4,6-difluoro-1H-benzimidazol-2-yl)-5-(3,5-difluorophenyl)-N-methylpyridin-2-amine has a molecular weight of 512.51 g/mol, XLogP of 4.46, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4aS,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(4,6-difluoro-1H-benzimidazol-2-yl)-5-(3,5-difluorophenyl)-N-methylpyridin-2-amine is sourced from PubChem (CID 163199978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).