2-[4-(1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl)-2-amino-5-(3,5-difluorophenyl)-3-pyridinyl]-7-methoxy-3H-benzimidazole-5-carbonitrile

C27H25F2N7O2 — CID 146450450

IUPAC2-[4-(1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl)-2-amino-5-(3,5-difluorophenyl)-3-pyridinyl]-7-methoxy-3H-benzimidazole-5-carbonitrile
SMILESCOc1cc(C#N)cc2[nH]c(-c3c(N)ncc(-c4cc(F)cc(F)c4)c3N3CCC4NCCOC4C3)nc12
InChIInChI=1S/C27H25F2N7O2/c1-37-21-7-14(11-30)6-20-24(21)35-27(34-20)23-25(36-4-2-19-22(13-36)38-5-3-32-19)18(12-33-26(23)31)15-8-16(28)10-17(29)9-15/h6-10,12,19,22,32H,2-5,13H2,1H3,(H2,31,33)(H,34,35)
InChIKeyYYISZFNPQNVWDD-UHFFFAOYSA-N
MW517.54 g/mol
LogP3.60
Rot. Bonds4

About 2-[4-(1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl)-2-amino-5-(3,5-difluorophenyl)-3-pyridinyl]-7-methoxy-3H-benzimidazole-5-carbonitrile

2-[4-(1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl)-2-amino-5-(3,5-difluorophenyl)-3-pyridinyl]-7-methoxy-3H-benzimidazole-5-carbonitrile (PubChem CID 146450450) has the molecular formula C27H25F2N7O2 and a molecular weight of 517.54 g/mol. Its IUPAC name is 2-[4-(1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl)-2-amino-5-(3,5-difluorophenyl)-3-pyridinyl]-7-methoxy-3H-benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name2-[4-(1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl)-2-amino-5-(3,5-difluorophenyl)-3-pyridinyl]-7-methoxy-3H-benzimidazole-5-carbonitrile
PubChem CID146450450
Molecular FormulaC27H25F2N7O2
Molecular Weight517.54 g/mol
Exact Mass517.20
IUPAC Name2-[4-(1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl)-2-amino-5-(3,5-difluorophenyl)-3-pyridinyl]-7-methoxy-3H-benzimidazole-5-carbonitrile
SMILESCOc1cc(C#N)cc2[nH]c(-c3c(N)ncc(-c4cc(F)cc(F)c4)c3N3CCC4NCCOC4C3)nc12
InChIInChI=1S/C27H25F2N7O2/c1-37-21-7-14(11-30)6-20-24(21)35-27(34-20)23-25(36-4-2-19-22(13-36)38-5-3-32-19)18(12-33-26(23)31)15-8-16(28)10-17(29)9-15/h6-10,12,19,22,32H,2-5,13H2,1H3,(H2,31,33)(H,34,35)
InChIKeyYYISZFNPQNVWDD-UHFFFAOYSA-N
XLogP3.60
TPSA125.11 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.54
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[4-(1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl)-2-amino-5-(3,5-difluorophenyl)-3-pyridinyl]-7-methoxy-3H-benzimidazole-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl)-2-amino-5-(3,5-difluorophenyl)-3-pyridinyl]-7-methoxy-3H-benzimidazole-5-carbonitrile?
The IUPAC name of 2-[4-(1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl)-2-amino-5-(3,5-difluorophenyl)-3-pyridinyl]-7-methoxy-3H-benzimidazole-5-carbonitrile (CID 146450450) is 2-[4-(1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl)-2-amino-5-(3,5-difluorophenyl)-3-pyridinyl]-7-methoxy-3H-benzimidazole-5-carbonitrile.
What is the SMILES notation for 2-[4-(1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl)-2-amino-5-(3,5-difluorophenyl)-3-pyridinyl]-7-methoxy-3H-benzimidazole-5-carbonitrile?
The canonical SMILES for 2-[4-(1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl)-2-amino-5-(3,5-difluorophenyl)-3-pyridinyl]-7-methoxy-3H-benzimidazole-5-carbonitrile is COc1cc(C#N)cc2[nH]c(-c3c(N)ncc(-c4cc(F)cc(F)c4)c3N3CCC4NCCOC4C3)nc12.
What is the InChIKey of 2-[4-(1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl)-2-amino-5-(3,5-difluorophenyl)-3-pyridinyl]-7-methoxy-3H-benzimidazole-5-carbonitrile?
The InChIKey is YYISZFNPQNVWDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F2N7O2/c1-37-21-7-14(11-30)6-20-24(21)35-27(34-20)23-25(36-4-2-19-22(13-36)38-5-3-32-19)18(12-33-26(23)31)15-8-16(28)10-17(29)9-15/h6-10,12,19,22,32H,2-5,13H2,1H3,(H2,31,33)(H,34,35).
What are the key properties of 2-[4-(1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl)-2-amino-5-(3,5-difluorophenyl)-3-pyridinyl]-7-methoxy-3H-benzimidazole-5-carbonitrile?
2-[4-(1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl)-2-amino-5-(3,5-difluorophenyl)-3-pyridinyl]-7-methoxy-3H-benzimidazole-5-carbonitrile has a molecular weight of 517.54 g/mol, XLogP of 3.60, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl)-2-amino-5-(3,5-difluorophenyl)-3-pyridinyl]-7-methoxy-3H-benzimidazole-5-carbonitrile is sourced from PubChem (CID 146450450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).