8-[2-amino-6-[1-[4-(3,4-dihydro-2H-chromen-6-yl)-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

C34H36F3N7O4 — CID 155126397

About 8-[2-amino-6-[1-[4-(3,4-dihydro-2H-chromen-6-yl)-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

8-[2-amino-6-[1-[4-(3,4-dihydro-2H-chromen-6-yl)-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 155126397) has the molecular formula C34H36F3N7O4 and a molecular weight of 663.70 g/mol. Its IUPAC name is 8-[2-amino-6-[1-[4-(3,4-dihydro-2H-chromen-6-yl)-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

• Compound Name: 8-[2-amino-6-[1-[4-(3,4-dihydro-2H-chromen-6-yl)-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• PubChem CID: 155126397
• Molecular Formula: C34H36F3N7O4
• Molecular Weight: 663.70 g/mol
• Exact Mass: 663.28
• IUPAC Name: 8-[2-amino-6-[1-[4-(3,4-dihydro-2H-chromen-6-yl)-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• SMILES: Cc1ccn(-c2cc(-c3ccc4c(c3)CCCO4)ccc2C(Oc2cc(N3CCC4(CC3)CNC(C(=O)O)C4)nc(N)n2)C(F)(F)F)n1
• InChI: InChI=1S/C34H36F3N7O4/c1-20-8-11-44(42-20)26-16-22(21-5-7-27-23(15-21)3-2-14-47-27)4-6-24(26)30(34(35,36)37)48-29-17-28(40-32(38)41-29)43-12-9-33(10-13-43)18-25(31(45)46)39-19-33/h4-8,11,15-17,25,30,39H,2-3,9-10,12-14,18-19H2,1H3,(H,45,46)(H2,38,40,41)
• InChIKey: SYOYOCXYPJBPSM-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 140.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.70
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 8-[2-amino-6-[1-[4-(3,4-dihydro-2H-chromen-6-yl)-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?

The IUPAC name of 8-[2-amino-6-[1-[4-(3,4-dihydro-2H-chromen-6-yl)-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 155126397) is 8-[2-amino-6-[1-[4-(3,4-dihydro-2H-chromen-6-yl)-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

What is the SMILES notation for 8-[2-amino-6-[1-[4-(3,4-dihydro-2H-chromen-6-yl)-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?

The canonical SMILES for 8-[2-amino-6-[1-[4-(3,4-dihydro-2H-chromen-6-yl)-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid is Cc1ccn(-c2cc(-c3ccc4c(c3)CCCO4)ccc2C(Oc2cc(N3CCC4(CC3)CNC(C(=O)O)C4)nc(N)n2)C(F)(F)F)n1.

What is the InChIKey of 8-[2-amino-6-[1-[4-(3,4-dihydro-2H-chromen-6-yl)-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?

The InChIKey is SYOYOCXYPJBPSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36F3N7O4/c1-20-8-11-44(42-20)26-16-22(21-5-7-27-23(15-21)3-2-14-47-27)4-6-24(26)30(34(35,36)37)48-29-17-28(40-32(38)41-29)43-12-9-33(10-13-43)18-25(31(45)46)39-19-33/h4-8,11,15-17,25,30,39H,2-3,9-10,12-14,18-19H2,1H3,(H,45,46)(H2,38,40,41).

What are the key properties of 8-[2-amino-6-[1-[4-(3,4-dihydro-2H-chromen-6-yl)-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?

8-[2-amino-6-[1-[4-(3,4-dihydro-2H-chromen-6-yl)-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 663.70 g/mol, XLogP of 5.26, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-amino-6-[1-[4-(3,4-dihydro-2H-chromen-6-yl)-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 155126397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).