6-fluoro-N-[5-fluoro-4-(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 139410118

IUPAC6-fluoro-N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-pyridinyl]-5-(1-methylpiperidin-4-yl)pyridin-2-amine
SMILESCC(C)N1CCOc2c(F)cc(-c3cc(Nc4ccc(C5CCN(C)CC5)c(F)n4)ncc3F)cc21
InChIInChI=1S/C27H30F3N5O/c1-16(2)35-10-11-36-26-21(28)12-18(13-23(26)35)20-14-25(31-15-22(20)29)32-24-5-4-19(27(30)33-24)17-6-8-34(3)9-7-17/h4-5,12-17H,6-11H2,1-3H3,(H,31,32,33)
InChIKeyHDTOGSLPJZPNFQ-UHFFFAOYSA-N
MW497.57 g/mol
LogP5.72
Rot. Bonds5

About 6-fluoro-N-[5-fluoro-4-(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-4-(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 139410118) has the molecular formula C27H30F3N5O and a molecular weight of 497.57 g/mol. Its IUPAC name is 6-fluoro-N-[5-fluoro-4-(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 Name6-fluoro-N-[5-fluoro-4-(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 CID139410118
Molecular FormulaC27H30F3N5O
Molecular Weight497.57 g/mol
Exact Mass497.24
IUPAC Name6-fluoro-N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-pyridinyl]-5-(1-methylpiperidin-4-yl)pyridin-2-amine
SMILESCC(C)N1CCOc2c(F)cc(-c3cc(Nc4ccc(C5CCN(C)CC5)c(F)n4)ncc3F)cc21
InChIInChI=1S/C27H30F3N5O/c1-16(2)35-10-11-36-26-21(28)12-18(13-23(26)35)20-14-25(31-15-22(20)29)32-24-5-4-19(27(30)33-24)17-6-8-34(3)9-7-17/h4-5,12-17H,6-11H2,1-3H3,(H,31,32,33)
InChIKeyHDTOGSLPJZPNFQ-UHFFFAOYSA-N
XLogP5.72
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.57
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-N-[5-fluoro-4-(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-4-(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 139410118) is 6-fluoro-N-[5-fluoro-4-(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-4-(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-4-(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(-c3cc(Nc4ccc(C5CCN(C)CC5)c(F)n4)ncc3F)cc21.
What is the InChIKey of 6-fluoro-N-[5-fluoro-4-(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 HDTOGSLPJZPNFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N5O/c1-16(2)35-10-11-36-26-21(28)12-18(13-23(26)35)20-14-25(31-15-22(20)29)32-24-5-4-19(27(30)33-24)17-6-8-34(3)9-7-17/h4-5,12-17H,6-11H2,1-3H3,(H,31,32,33).
What are the key properties of 6-fluoro-N-[5-fluoro-4-(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-4-(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-4-(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 139410118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).