(3S)-8-[2-amino-6-[2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-(oxan-4-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

C30H36F3N7O4 — CID 155126708

About (3S)-8-[2-amino-6-[2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-(oxan-4-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

(3S)-8-[2-amino-6-[2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-(oxan-4-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 155126708) has the molecular formula C30H36F3N7O4 and a molecular weight of 615.66 g/mol. Its IUPAC name is (3S)-8-[2-amino-6-[2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-(oxan-4-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-8-[2-amino-6-[2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-(oxan-4-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• PubChem CID: 155126708
• Molecular Formula: C30H36F3N7O4
• Molecular Weight: 615.66 g/mol
• Exact Mass: 615.28
• IUPAC Name: (3S)-8-[2-amino-6-[2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-(oxan-4-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• SMILES: Cc1ccn(-c2cc(C3CCOCC3)ccc2C(Oc2cc(N3CCC4(CC3)CN[C@H](C(=O)O)C4)nc(N)n2)C(F)(F)F)n1
• InChI: InChI=1S/C30H36F3N7O4/c1-18-4-9-40(38-18)23-14-20(19-5-12-43-13-6-19)2-3-21(23)26(30(31,32)33)44-25-15-24(36-28(34)37-25)39-10-7-29(8-11-39)16-22(27(41)42)35-17-29/h2-4,9,14-15,19,22,26,35H,5-8,10-13,16-17H2,1H3,(H,41,42)(H2,34,36,37)/t22-,26?/m0/s1
• InChIKey: GSYGLPYUXVLWBI-CHQVSRGASA-N
• XLogP: 4.16
• TPSA: 140.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.66
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (3S)-8-[2-amino-6-[2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-(oxan-4-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?

The IUPAC name of (3S)-8-[2-amino-6-[2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-(oxan-4-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 155126708) is (3S)-8-[2-amino-6-[2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-(oxan-4-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

What is the SMILES notation for (3S)-8-[2-amino-6-[2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-(oxan-4-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?

The canonical SMILES for (3S)-8-[2-amino-6-[2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-(oxan-4-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid is Cc1ccn(-c2cc(C3CCOCC3)ccc2C(Oc2cc(N3CCC4(CC3)CN[C@H](C(=O)O)C4)nc(N)n2)C(F)(F)F)n1.

What is the InChIKey of (3S)-8-[2-amino-6-[2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-(oxan-4-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?

The InChIKey is GSYGLPYUXVLWBI-CHQVSRGASA-N. The full InChI is InChI=1S/C30H36F3N7O4/c1-18-4-9-40(38-18)23-14-20(19-5-12-43-13-6-19)2-3-21(23)26(30(31,32)33)44-25-15-24(36-28(34)37-25)39-10-7-29(8-11-39)16-22(27(41)42)35-17-29/h2-4,9,14-15,19,22,26,35H,5-8,10-13,16-17H2,1H3,(H,41,42)(H2,34,36,37)/t22-,26?/m0/s1.

What are the key properties of (3S)-8-[2-amino-6-[2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-(oxan-4-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?

(3S)-8-[2-amino-6-[2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-(oxan-4-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 615.66 g/mol, XLogP of 4.16, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-8-[2-amino-6-[2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-(oxan-4-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 155126708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).