4-(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-fluoro-5-methoxyphenyl)pyridin-2-amine

C26H25F3N6O2 — CID 146450474

IUPAC4-(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-fluoro-5-methoxyphenyl)pyridin-2-amine
SMILESCOc1cc(F)cc(-c2cnc(N)c(-c3nc4c(F)cc(F)cc4[nH]3)c2N2CCC3NCCOC3C2)c1
InChIInChI=1S/C26H25F3N6O2/c1-36-16-7-13(6-14(27)8-16)17-11-32-25(30)22(26-33-20-10-15(28)9-18(29)23(20)34-26)24(17)35-4-2-19-21(12-35)37-5-3-31-19/h6-11,19,21,31H,2-5,12H2,1H3,(H2,30,32)(H,33,34)
InChIKeyRNVMBJPRUOATRQ-UHFFFAOYSA-N
MW510.52 g/mol
LogP3.87
Rot. Bonds4

About 4-(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-fluoro-5-methoxyphenyl)pyridin-2-amine

4-(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-fluoro-5-methoxyphenyl)pyridin-2-amine (PubChem CID 146450474) has the molecular formula C26H25F3N6O2 and a molecular weight of 510.52 g/mol. Its IUPAC name is 4-(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-fluoro-5-methoxyphenyl)pyridin-2-amine.

Molecular Properties

Compound Name4-(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-fluoro-5-methoxyphenyl)pyridin-2-amine
PubChem CID146450474
Molecular FormulaC26H25F3N6O2
Molecular Weight510.52 g/mol
Exact Mass510.20
IUPAC Name4-(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-fluoro-5-methoxyphenyl)pyridin-2-amine
SMILESCOc1cc(F)cc(-c2cnc(N)c(-c3nc4c(F)cc(F)cc4[nH]3)c2N2CCC3NCCOC3C2)c1
InChIInChI=1S/C26H25F3N6O2/c1-36-16-7-13(6-14(27)8-16)17-11-32-25(30)22(26-33-20-10-15(28)9-18(29)23(20)34-26)24(17)35-4-2-19-21(12-35)37-5-3-31-19/h6-11,19,21,31H,2-5,12H2,1H3,(H2,30,32)(H,33,34)
InChIKeyRNVMBJPRUOATRQ-UHFFFAOYSA-N
XLogP3.87
TPSA101.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.52
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-(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-fluoro-5-methoxyphenyl)pyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(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-fluoro-5-methoxyphenyl)pyridin-2-amine?
The IUPAC name of 4-(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-fluoro-5-methoxyphenyl)pyridin-2-amine (CID 146450474) is 4-(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-fluoro-5-methoxyphenyl)pyridin-2-amine.
What is the SMILES notation for 4-(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-fluoro-5-methoxyphenyl)pyridin-2-amine?
The canonical SMILES for 4-(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-fluoro-5-methoxyphenyl)pyridin-2-amine is COc1cc(F)cc(-c2cnc(N)c(-c3nc4c(F)cc(F)cc4[nH]3)c2N2CCC3NCCOC3C2)c1.
What is the InChIKey of 4-(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-fluoro-5-methoxyphenyl)pyridin-2-amine?
The InChIKey is RNVMBJPRUOATRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N6O2/c1-36-16-7-13(6-14(27)8-16)17-11-32-25(30)22(26-33-20-10-15(28)9-18(29)23(20)34-26)24(17)35-4-2-19-21(12-35)37-5-3-31-19/h6-11,19,21,31H,2-5,12H2,1H3,(H2,30,32)(H,33,34).
What are the key properties of 4-(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-fluoro-5-methoxyphenyl)pyridin-2-amine?
4-(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-fluoro-5-methoxyphenyl)pyridin-2-amine has a molecular weight of 510.52 g/mol, XLogP of 3.87, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(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-fluoro-5-methoxyphenyl)pyridin-2-amine is sourced from PubChem (CID 146450474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).