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

C30H37F3N8O3 — CID 139485361

About (3S)-8-[2-amino-6-[2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-piperidin-4-ylphenyl]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-piperidin-4-ylphenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 139485361) has the molecular formula C30H37F3N8O3 and a molecular weight of 614.67 g/mol. Its IUPAC name is (3S)-8-[2-amino-6-[2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-piperidin-4-ylphenyl]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-piperidin-4-ylphenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• PubChem CID: 139485361
• Molecular Formula: C30H37F3N8O3
• Molecular Weight: 614.67 g/mol
• Exact Mass: 614.29
• IUPAC Name: (3S)-8-[2-amino-6-[2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-piperidin-4-ylphenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• SMILES: Cc1ccn(-c2cc(C3CCNCC3)ccc2C(Oc2cc(N3CCC4(CC3)CN[C@H](C(=O)O)C4)nc(N)n2)C(F)(F)F)n1
• InChI: InChI=1S/C30H37F3N8O3/c1-18-6-11-41(39-18)23-14-20(19-4-9-35-10-5-19)2-3-21(23)26(30(31,32)33)44-25-15-24(37-28(34)38-25)40-12-7-29(8-13-40)16-22(27(42)43)36-17-29/h2-3,6,11,14-15,19,22,26,35-36H,4-5,7-10,12-13,16-17H2,1H3,(H,42,43)(H2,34,37,38)/t22-,26?/m0/s1
• InChIKey: NJKOEQCPAXFSJL-CHQVSRGASA-N
• XLogP: 3.74
• TPSA: 143.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.67
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	4
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-piperidin-4-ylphenyl]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-piperidin-4-ylphenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 139485361) is (3S)-8-[2-amino-6-[2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-piperidin-4-ylphenyl]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-piperidin-4-ylphenyl]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-piperidin-4-ylphenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid is Cc1ccn(-c2cc(C3CCNCC3)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-piperidin-4-ylphenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?

The InChIKey is NJKOEQCPAXFSJL-CHQVSRGASA-N. The full InChI is InChI=1S/C30H37F3N8O3/c1-18-6-11-41(39-18)23-14-20(19-4-9-35-10-5-19)2-3-21(23)26(30(31,32)33)44-25-15-24(37-28(34)38-25)40-12-7-29(8-13-40)16-22(27(42)43)36-17-29/h2-3,6,11,14-15,19,22,26,35-36H,4-5,7-10,12-13,16-17H2,1H3,(H,42,43)(H2,34,37,38)/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-piperidin-4-ylphenyl]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-piperidin-4-ylphenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 614.67 g/mol, XLogP of 3.74, 7 rotatable bonds, 4 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-piperidin-4-ylphenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 139485361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).