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

C26H29F2N5O — CID 139410057

IUPAC5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-(5-piperidin-4-yl-2-pyridinyl)pyridin-2-amine
SMILESCC(C)N1CCOc2c(F)cc(-c3cc(Nc4ccc(C5CCNCC5)cn4)ncc3F)cc21
InChIInChI=1S/C26H29F2N5O/c1-16(2)33-9-10-34-26-21(27)11-19(12-23(26)33)20-13-25(31-15-22(20)28)32-24-4-3-18(14-30-24)17-5-7-29-8-6-17/h3-4,11-17,29H,5-10H2,1-2H3,(H,30,31,32)
InChIKeyABBXYAJZECTKKW-UHFFFAOYSA-N
MW465.55 g/mol
LogP5.24
Rot. Bonds5

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

5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-(5-piperidin-4-yl-2-pyridinyl)pyridin-2-amine (PubChem CID 139410057) has the molecular formula C26H29F2N5O and a molecular weight of 465.55 g/mol. Its IUPAC name is 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-(5-piperidin-4-yl-2-pyridinyl)pyridin-2-amine.

Molecular Properties

Compound Name5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-(5-piperidin-4-yl-2-pyridinyl)pyridin-2-amine
PubChem CID139410057
Molecular FormulaC26H29F2N5O
Molecular Weight465.55 g/mol
Exact Mass465.23
IUPAC Name5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-(5-piperidin-4-yl-2-pyridinyl)pyridin-2-amine
SMILESCC(C)N1CCOc2c(F)cc(-c3cc(Nc4ccc(C5CCNCC5)cn4)ncc3F)cc21
InChIInChI=1S/C26H29F2N5O/c1-16(2)33-9-10-34-26-21(27)11-19(12-23(26)33)20-13-25(31-15-22(20)28)32-24-4-3-18(14-30-24)17-5-7-29-8-6-17/h3-4,11-17,29H,5-10H2,1-2H3,(H,30,31,32)
InChIKeyABBXYAJZECTKKW-UHFFFAOYSA-N
XLogP5.24
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.55
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-(5-piperidin-4-yl-2-pyridinyl)pyridin-2-amine?
The IUPAC name of 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-(5-piperidin-4-yl-2-pyridinyl)pyridin-2-amine (CID 139410057) is 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-(5-piperidin-4-yl-2-pyridinyl)pyridin-2-amine.
What is the SMILES notation for 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-(5-piperidin-4-yl-2-pyridinyl)pyridin-2-amine?
The canonical SMILES for 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-(5-piperidin-4-yl-2-pyridinyl)pyridin-2-amine is CC(C)N1CCOc2c(F)cc(-c3cc(Nc4ccc(C5CCNCC5)cn4)ncc3F)cc21.
What is the InChIKey of 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-(5-piperidin-4-yl-2-pyridinyl)pyridin-2-amine?
The InChIKey is ABBXYAJZECTKKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2N5O/c1-16(2)33-9-10-34-26-21(27)11-19(12-23(26)33)20-13-25(31-15-22(20)28)32-24-4-3-18(14-30-24)17-5-7-29-8-6-17/h3-4,11-17,29H,5-10H2,1-2H3,(H,30,31,32).
What are the key properties of 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-(5-piperidin-4-yl-2-pyridinyl)pyridin-2-amine?
5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-(5-piperidin-4-yl-2-pyridinyl)pyridin-2-amine has a molecular weight of 465.55 g/mol, XLogP of 5.24, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-(5-piperidin-4-yl-2-pyridinyl)pyridin-2-amine is sourced from PubChem (CID 139410057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).