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

C26H26ClF3N6O3 — CID 154956984

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

(3R,5S)-8-[2-amino-6-[1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2-azaspiro[4.5]dec-7-ene-3-carboxylic acid (PubChem CID 154956984) has the molecular formula C26H26ClF3N6O3 and a molecular weight of 562.98 g/mol. Its IUPAC name is (3R,5S)-8-[2-amino-6-[1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2-azaspiro[4.5]dec-7-ene-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R,5S)-8-[2-amino-6-[1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2-azaspiro[4.5]dec-7-ene-3-carboxylic acid
• PubChem CID: 154956984
• Molecular Formula: C26H26ClF3N6O3
• Molecular Weight: 562.98 g/mol
• Exact Mass: 562.17
• IUPAC Name: (3R,5S)-8-[2-amino-6-[1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2-azaspiro[4.5]dec-7-ene-3-carboxylic acid
• SMILES: Cc1ccn(-c2cc(Cl)ccc2C(Oc2cc(C3=CC[C@]4(CC3)CN[C@@H](C(=O)O)C4)nc(N)n2)C(F)(F)F)n1
• InChI: InChI=1S/C26H26ClF3N6O3/c1-14-6-9-36(35-14)20-10-16(27)2-3-17(20)22(26(28,29)30)39-21-11-18(33-24(31)34-21)15-4-7-25(8-5-15)12-19(23(37)38)32-13-25/h2-4,6,9-11,19,22,32H,5,7-8,12-13H2,1H3,(H,37,38)(H2,31,33,34)/t19-,22?,25-/m1/s1
• InChIKey: YGTXHLVARBZIHQ-PJHDFATGSA-N
• XLogP: 4.89
• TPSA: 128.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.98
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (3R,5S)-8-[2-amino-6-[1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2-azaspiro[4.5]dec-7-ene-3-carboxylic acid (CID 154956984) is (3R,5S)-8-[2-amino-6-[1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2-azaspiro[4.5]dec-7-ene-3-carboxylic acid.

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

The canonical SMILES for (3R,5S)-8-[2-amino-6-[1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2-azaspiro[4.5]dec-7-ene-3-carboxylic acid is Cc1ccn(-c2cc(Cl)ccc2C(Oc2cc(C3=CC[C@]4(CC3)CN[C@@H](C(=O)O)C4)nc(N)n2)C(F)(F)F)n1.

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

The InChIKey is YGTXHLVARBZIHQ-PJHDFATGSA-N. The full InChI is InChI=1S/C26H26ClF3N6O3/c1-14-6-9-36(35-14)20-10-16(27)2-3-17(20)22(26(28,29)30)39-21-11-18(33-24(31)34-21)15-4-7-25(8-5-15)12-19(23(37)38)32-13-25/h2-4,6,9-11,19,22,32H,5,7-8,12-13H2,1H3,(H,37,38)(H2,31,33,34)/t19-,22?,25-/m1/s1.

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

(3R,5S)-8-[2-amino-6-[1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2-azaspiro[4.5]dec-7-ene-3-carboxylic acid has a molecular weight of 562.98 g/mol, XLogP of 4.89, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S)-8-[2-amino-6-[1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2-azaspiro[4.5]dec-7-ene-3-carboxylic acid is sourced from PubChem (CID 154956984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).