[3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-9-azaspiro[4.5]decan-9-yl]-(1H-pyrazol-5-yl)methanone;2,2,2-trifluoroacetic acid

C18H20F4N6O4 — CID 171688641

About [3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-9-azaspiro[4.5]decan-9-yl]-(1H-pyrazol-5-yl)methanone;2,2,2-trifluoroacetic acid

[3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-9-azaspiro[4.5]decan-9-yl]-(1H-pyrazol-5-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 171688641) has the molecular formula C18H20F4N6O4 and a molecular weight of 460.39 g/mol. Its IUPAC name is [3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-9-azaspiro[4.5]decan-9-yl]-(1H-pyrazol-5-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: [3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-9-azaspiro[4.5]decan-9-yl]-(1H-pyrazol-5-yl)methanone;2,2,2-trifluoroacetic acid
• PubChem CID: 171688641
• Molecular Formula: C18H20F4N6O4
• Molecular Weight: 460.39 g/mol
• Exact Mass: 460.15
• IUPAC Name: [3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-9-azaspiro[4.5]decan-9-yl]-(1H-pyrazol-5-yl)methanone;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.O=C(c1ccn[nH]1)N1CCCC2(CC(Nc3ncc(F)cn3)CO2)C1
• InChI: InChI=1S/C16H19FN6O2.C2HF3O2/c17-11-7-18-15(19-8-11)21-12-6-16(25-9-12)3-1-5-23(10-16)14(24)13-2-4-20-22-13;3-2(4,5)1(6)7/h2,4,7-8,12H,1,3,5-6,9-10H2,(H,20,22)(H,18,19,21);(H,6,7)
• InChIKey: VDDHQLCKGQDYAS-UHFFFAOYSA-N
• XLogP: 1.85
• TPSA: 133.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.39
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-9-azaspiro[4.5]decan-9-yl]-(1H-pyrazol-5-yl)methanone;2,2,2-trifluoroacetic acid?

The IUPAC name of [3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-9-azaspiro[4.5]decan-9-yl]-(1H-pyrazol-5-yl)methanone;2,2,2-trifluoroacetic acid (CID 171688641) is [3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-9-azaspiro[4.5]decan-9-yl]-(1H-pyrazol-5-yl)methanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for [3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-9-azaspiro[4.5]decan-9-yl]-(1H-pyrazol-5-yl)methanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for [3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-9-azaspiro[4.5]decan-9-yl]-(1H-pyrazol-5-yl)methanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1ccn[nH]1)N1CCCC2(CC(Nc3ncc(F)cn3)CO2)C1.

What is the InChIKey of [3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-9-azaspiro[4.5]decan-9-yl]-(1H-pyrazol-5-yl)methanone;2,2,2-trifluoroacetic acid?

The InChIKey is VDDHQLCKGQDYAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN6O2.C2HF3O2/c17-11-7-18-15(19-8-11)21-12-6-16(25-9-12)3-1-5-23(10-16)14(24)13-2-4-20-22-13;3-2(4,5)1(6)7/h2,4,7-8,12H,1,3,5-6,9-10H2,(H,20,22)(H,18,19,21);(H,6,7).

What are the key properties of [3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-9-azaspiro[4.5]decan-9-yl]-(1H-pyrazol-5-yl)methanone;2,2,2-trifluoroacetic acid?

[3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-9-azaspiro[4.5]decan-9-yl]-(1H-pyrazol-5-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 460.39 g/mol, XLogP of 1.85, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-9-azaspiro[4.5]decan-9-yl]-(1H-pyrazol-5-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171688641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).