8-[2-amino-5-[4-(1-propan-2-ylpyrazol-4-yl)phenyl]-3-(trifluoromethyl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

C25H27F3N6O2 — CID 74222613

About 8-[2-amino-5-[4-(1-propan-2-ylpyrazol-4-yl)phenyl]-3-(trifluoromethyl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

8-[2-amino-5-[4-(1-propan-2-ylpyrazol-4-yl)phenyl]-3-(trifluoromethyl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one (PubChem CID 74222613) has the molecular formula C25H27F3N6O2 and a molecular weight of 500.53 g/mol. Its IUPAC name is 8-[2-amino-5-[4-(1-propan-2-ylpyrazol-4-yl)phenyl]-3-(trifluoromethyl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

• Compound Name: 8-[2-amino-5-[4-(1-propan-2-ylpyrazol-4-yl)phenyl]-3-(trifluoromethyl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• PubChem CID: 74222613
• Molecular Formula: C25H27F3N6O2
• Molecular Weight: 500.53 g/mol
• Exact Mass: 500.21
• IUPAC Name: 8-[2-amino-5-[4-(1-propan-2-ylpyrazol-4-yl)phenyl]-3-(trifluoromethyl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• SMILES: CC(C)n1cc(-c2ccc(-c3cnc(N)c(C(F)(F)F)c3N3CCC4(CC3)CNC(=O)O4)cc2)cn1
• InChI: InChI=1S/C25H27F3N6O2/c1-15(2)34-13-18(11-32-34)16-3-5-17(6-4-16)19-12-30-22(29)20(25(26,27)28)21(19)33-9-7-24(8-10-33)14-31-23(35)36-24/h3-6,11-13,15H,7-10,14H2,1-2H3,(H2,29,30)(H,31,35)
• InChIKey: NLLZRMAOMXUQNN-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 98.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.53
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 8-[2-amino-5-[4-(1-propan-2-ylpyrazol-4-yl)phenyl]-3-(trifluoromethyl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?

The IUPAC name of 8-[2-amino-5-[4-(1-propan-2-ylpyrazol-4-yl)phenyl]-3-(trifluoromethyl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one (CID 74222613) is 8-[2-amino-5-[4-(1-propan-2-ylpyrazol-4-yl)phenyl]-3-(trifluoromethyl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

What is the SMILES notation for 8-[2-amino-5-[4-(1-propan-2-ylpyrazol-4-yl)phenyl]-3-(trifluoromethyl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?

The canonical SMILES for 8-[2-amino-5-[4-(1-propan-2-ylpyrazol-4-yl)phenyl]-3-(trifluoromethyl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one is CC(C)n1cc(-c2ccc(-c3cnc(N)c(C(F)(F)F)c3N3CCC4(CC3)CNC(=O)O4)cc2)cn1.

What is the InChIKey of 8-[2-amino-5-[4-(1-propan-2-ylpyrazol-4-yl)phenyl]-3-(trifluoromethyl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?

The InChIKey is NLLZRMAOMXUQNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N6O2/c1-15(2)34-13-18(11-32-34)16-3-5-17(6-4-16)19-12-30-22(29)20(25(26,27)28)21(19)33-9-7-24(8-10-33)14-31-23(35)36-24/h3-6,11-13,15H,7-10,14H2,1-2H3,(H2,29,30)(H,31,35).

What are the key properties of 8-[2-amino-5-[4-(1-propan-2-ylpyrazol-4-yl)phenyl]-3-(trifluoromethyl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?

8-[2-amino-5-[4-(1-propan-2-ylpyrazol-4-yl)phenyl]-3-(trifluoromethyl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one has a molecular weight of 500.53 g/mol, XLogP of 4.87, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-amino-5-[4-(1-propan-2-ylpyrazol-4-yl)phenyl]-3-(trifluoromethyl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 74222613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).