(3-fluoro-4-pyridinyl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone;bis(2,2,2-trifluoroacetic acid)

C23H24F7N5O6 — CID 155824049

About (3-fluoro-4-pyridinyl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone;bis(2,2,2-trifluoroacetic acid)

(3-fluoro-4-pyridinyl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155824049) has the molecular formula C23H24F7N5O6 and a molecular weight of 599.46 g/mol. Its IUPAC name is (3-fluoro-4-pyridinyl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (3-fluoro-4-pyridinyl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155824049
• Molecular Formula: C23H24F7N5O6
• Molecular Weight: 599.46 g/mol
• Exact Mass: 599.16
• IUPAC Name: (3-fluoro-4-pyridinyl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(c1ccncc1F)N1CCC2(CC1)CC(Nc1ncccn1)CCO2
• InChI: InChI=1S/C19H22FN5O2.2C2HF3O2/c20-16-13-21-8-2-15(16)17(26)25-9-4-19(5-10-25)12-14(3-11-27-19)24-18-22-6-1-7-23-18;2*3-2(4,5)1(6)7/h1-2,6-8,13-14H,3-5,9-12H2,(H,22,23,24);2*(H,6,7)
• InChIKey: JJBJUSLYOXBQLB-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 154.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.46
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-pyridinyl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (3-fluoro-4-pyridinyl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone;bis(2,2,2-trifluoroacetic acid) (CID 155824049) is (3-fluoro-4-pyridinyl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (3-fluoro-4-pyridinyl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (3-fluoro-4-pyridinyl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(c1ccncc1F)N1CCC2(CC1)CC(Nc1ncccn1)CCO2.

What is the InChIKey of (3-fluoro-4-pyridinyl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is JJBJUSLYOXBQLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN5O2.2C2HF3O2/c20-16-13-21-8-2-15(16)17(26)25-9-4-19(5-10-25)12-14(3-11-27-19)24-18-22-6-1-7-23-18;2*3-2(4,5)1(6)7/h1-2,6-8,13-14H,3-5,9-12H2,(H,22,23,24);2*(H,6,7).

What are the key properties of (3-fluoro-4-pyridinyl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone;bis(2,2,2-trifluoroacetic acid)?

(3-fluoro-4-pyridinyl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 599.46 g/mol, XLogP of 3.54, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3-fluoro-4-pyridinyl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155824049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).