4-[(5S)-2-azaspiro[4.5]dec-7-en-8-yl]-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-2-amine

C25H26ClF3N6O — CID 175764182

About 4-[(5S)-2-azaspiro[4.5]dec-7-en-8-yl]-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-2-amine

4-[(5S)-2-azaspiro[4.5]dec-7-en-8-yl]-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-2-amine (PubChem CID 175764182) has the molecular formula C25H26ClF3N6O and a molecular weight of 518.97 g/mol. Its IUPAC name is 4-[(5S)-2-azaspiro[4.5]dec-7-en-8-yl]-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-[(5S)-2-azaspiro[4.5]dec-7-en-8-yl]-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-2-amine
• PubChem CID: 175764182
• Molecular Formula: C25H26ClF3N6O
• Molecular Weight: 518.97 g/mol
• Exact Mass: 518.18
• IUPAC Name: 4-[(5S)-2-azaspiro[4.5]dec-7-en-8-yl]-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-2-amine
• SMILES: Cc1ccn(-c2cc(Cl)ccc2[C@@H](Oc2cc(C3=CC[C@]4(CCNC4)CC3)nc(N)n2)C(F)(F)F)n1
• InChI: InChI=1S/C25H26ClF3N6O/c1-15-6-11-35(34-15)20-12-17(26)2-3-18(20)22(25(27,28)29)36-21-13-19(32-23(30)33-21)16-4-7-24(8-5-16)9-10-31-14-24/h2-4,6,11-13,22,31H,5,7-10,14H2,1H3,(H2,30,32,33)/t22-,24-/m1/s1
• InChIKey: BJFVFVGMCCFBDZ-ISKFKSNPSA-N
• XLogP: 5.44
• TPSA: 90.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.97
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[(5S)-2-azaspiro[4.5]dec-7-en-8-yl]-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-2-amine?

The IUPAC name of 4-[(5S)-2-azaspiro[4.5]dec-7-en-8-yl]-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-2-amine (CID 175764182) is 4-[(5S)-2-azaspiro[4.5]dec-7-en-8-yl]-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-2-amine.

What is the SMILES notation for 4-[(5S)-2-azaspiro[4.5]dec-7-en-8-yl]-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-2-amine?

The canonical SMILES for 4-[(5S)-2-azaspiro[4.5]dec-7-en-8-yl]-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-2-amine is Cc1ccn(-c2cc(Cl)ccc2[C@@H](Oc2cc(C3=CC[C@]4(CCNC4)CC3)nc(N)n2)C(F)(F)F)n1.

What is the InChIKey of 4-[(5S)-2-azaspiro[4.5]dec-7-en-8-yl]-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-2-amine?

The InChIKey is BJFVFVGMCCFBDZ-ISKFKSNPSA-N. The full InChI is InChI=1S/C25H26ClF3N6O/c1-15-6-11-35(34-15)20-12-17(26)2-3-18(20)22(25(27,28)29)36-21-13-19(32-23(30)33-21)16-4-7-24(8-5-16)9-10-31-14-24/h2-4,6,11-13,22,31H,5,7-10,14H2,1H3,(H2,30,32,33)/t22-,24-/m1/s1.

What are the key properties of 4-[(5S)-2-azaspiro[4.5]dec-7-en-8-yl]-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-2-amine?

4-[(5S)-2-azaspiro[4.5]dec-7-en-8-yl]-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-2-amine has a molecular weight of 518.97 g/mol, XLogP of 5.44, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5S)-2-azaspiro[4.5]dec-7-en-8-yl]-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-2-amine is sourced from PubChem (CID 175764182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).