6-fluoro-N-[5-fluoro-6-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-pyridinyl]-5-(1-methylpiperidin-4-yl)pyridin-2-amine

C27H30F3N5O — CID 139409805

About 6-fluoro-N-[5-fluoro-6-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-pyridinyl]-5-(1-methylpiperidin-4-yl)pyridin-2-amine

6-fluoro-N-[5-fluoro-6-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-pyridinyl]-5-(1-methylpiperidin-4-yl)pyridin-2-amine (PubChem CID 139409805) has the molecular formula C27H30F3N5O and a molecular weight of 497.57 g/mol. Its IUPAC name is 6-fluoro-N-[5-fluoro-6-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-pyridinyl]-5-(1-methylpiperidin-4-yl)pyridin-2-amine.

Molecular Properties

• Compound Name: 6-fluoro-N-[5-fluoro-6-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-pyridinyl]-5-(1-methylpiperidin-4-yl)pyridin-2-amine
• PubChem CID: 139409805
• Molecular Formula: C27H30F3N5O
• Molecular Weight: 497.57 g/mol
• Exact Mass: 497.24
• IUPAC Name: 6-fluoro-N-[5-fluoro-6-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-pyridinyl]-5-(1-methylpiperidin-4-yl)pyridin-2-amine
• SMILES: CC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(C5CCN(C)CC5)c(F)n4)ccc3F)cc21
• InChI: InChI=1S/C27H30F3N5O/c1-16(2)35-12-13-36-26-21(29)14-18(15-22(26)35)25-20(28)5-7-23(32-25)31-24-6-4-19(27(30)33-24)17-8-10-34(3)11-9-17/h4-7,14-17H,8-13H2,1-3H3,(H,31,32,33)
• InChIKey: SAJPRWDJESWEMC-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 53.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.57
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-N-[5-fluoro-6-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-pyridinyl]-5-(1-methylpiperidin-4-yl)pyridin-2-amine?

The IUPAC name of 6-fluoro-N-[5-fluoro-6-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-pyridinyl]-5-(1-methylpiperidin-4-yl)pyridin-2-amine (CID 139409805) is 6-fluoro-N-[5-fluoro-6-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-pyridinyl]-5-(1-methylpiperidin-4-yl)pyridin-2-amine.

What is the SMILES notation for 6-fluoro-N-[5-fluoro-6-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-pyridinyl]-5-(1-methylpiperidin-4-yl)pyridin-2-amine?

The canonical SMILES for 6-fluoro-N-[5-fluoro-6-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-pyridinyl]-5-(1-methylpiperidin-4-yl)pyridin-2-amine is CC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(C5CCN(C)CC5)c(F)n4)ccc3F)cc21.

What is the InChIKey of 6-fluoro-N-[5-fluoro-6-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-pyridinyl]-5-(1-methylpiperidin-4-yl)pyridin-2-amine?

The InChIKey is SAJPRWDJESWEMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N5O/c1-16(2)35-12-13-36-26-21(29)14-18(15-22(26)35)25-20(28)5-7-23(32-25)31-24-6-4-19(27(30)33-24)17-8-10-34(3)11-9-17/h4-7,14-17H,8-13H2,1-3H3,(H,31,32,33).

What are the key properties of 6-fluoro-N-[5-fluoro-6-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-pyridinyl]-5-(1-methylpiperidin-4-yl)pyridin-2-amine?

6-fluoro-N-[5-fluoro-6-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-pyridinyl]-5-(1-methylpiperidin-4-yl)pyridin-2-amine has a molecular weight of 497.57 g/mol, XLogP of 5.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-fluoro-N-[5-fluoro-6-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-pyridinyl]-5-(1-methylpiperidin-4-yl)pyridin-2-amine is sourced from PubChem (CID 139409805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).