N-(5-fluoropyrimidin-2-yl)-9-(pyridin-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine;tris(2,2,2-trifluoroacetic acid)

C24H25F10N5O7 — CID 155824039

About N-(5-fluoropyrimidin-2-yl)-9-(pyridin-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine;tris(2,2,2-trifluoroacetic acid)

N-(5-fluoropyrimidin-2-yl)-9-(pyridin-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine;tris(2,2,2-trifluoroacetic acid) (PubChem CID 155824039) has the molecular formula C24H25F10N5O7 and a molecular weight of 685.47 g/mol. Its IUPAC name is N-(5-fluoropyrimidin-2-yl)-9-(pyridin-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-(5-fluoropyrimidin-2-yl)-9-(pyridin-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 155824039
• Molecular Formula: C24H25F10N5O7
• Molecular Weight: 685.47 g/mol
• Exact Mass: 685.16
• IUPAC Name: N-(5-fluoropyrimidin-2-yl)-9-(pyridin-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine;tris(2,2,2-trifluoroacetic acid)
• SMILES: Fc1cnc(NC2COC3(CCCN(Cc4cccnc4)C3)C2)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H22FN5O.3C2HF3O2/c19-15-9-21-17(22-10-15)23-16-7-18(25-12-16)4-2-6-24(13-18)11-14-3-1-5-20-8-14;3*3-2(4,5)1(6)7/h1,3,5,8-10,16H,2,4,6-7,11-13H2,(H,21,22,23);3*(H,6,7)
• InChIKey: CPLLOZLBGZPWMQ-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 175.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	685.47
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-(5-fluoropyrimidin-2-yl)-9-(pyridin-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine;tris(2,2,2-trifluoroacetic acid)?

The IUPAC name of N-(5-fluoropyrimidin-2-yl)-9-(pyridin-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine;tris(2,2,2-trifluoroacetic acid) (CID 155824039) is N-(5-fluoropyrimidin-2-yl)-9-(pyridin-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine;tris(2,2,2-trifluoroacetic acid).

What is the SMILES notation for N-(5-fluoropyrimidin-2-yl)-9-(pyridin-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine;tris(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N-(5-fluoropyrimidin-2-yl)-9-(pyridin-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine;tris(2,2,2-trifluoroacetic acid) is Fc1cnc(NC2COC3(CCCN(Cc4cccnc4)C3)C2)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of N-(5-fluoropyrimidin-2-yl)-9-(pyridin-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is CPLLOZLBGZPWMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN5O.3C2HF3O2/c19-15-9-21-17(22-10-15)23-16-7-18(25-12-16)4-2-6-24(13-18)11-14-3-1-5-20-8-14;3*3-2(4,5)1(6)7/h1,3,5,8-10,16H,2,4,6-7,11-13H2,(H,21,22,23);3*(H,6,7).

What are the key properties of N-(5-fluoropyrimidin-2-yl)-9-(pyridin-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine;tris(2,2,2-trifluoroacetic acid)?

N-(5-fluoropyrimidin-2-yl)-9-(pyridin-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 685.47 g/mol, XLogP of 4.15, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-fluoropyrimidin-2-yl)-9-(pyridin-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155824039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).