ethyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[6-methyl-2-(3-methylpyrazol-1-yl)-3-pyridinyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate

C27H33F3N8O3 — CID 140669230

About ethyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[6-methyl-2-(3-methylpyrazol-1-yl)-3-pyridinyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate

ethyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[6-methyl-2-(3-methylpyrazol-1-yl)-3-pyridinyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate (PubChem CID 140669230) has the molecular formula C27H33F3N8O3 and a molecular weight of 574.61 g/mol. Its IUPAC name is ethyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[6-methyl-2-(3-methylpyrazol-1-yl)-3-pyridinyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[6-methyl-2-(3-methylpyrazol-1-yl)-3-pyridinyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate
• PubChem CID: 140669230
• Molecular Formula: C27H33F3N8O3
• Molecular Weight: 574.61 g/mol
• Exact Mass: 574.26
• IUPAC Name: ethyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[6-methyl-2-(3-methylpyrazol-1-yl)-3-pyridinyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate
• SMILES: CCOC(=O)[C@@H]1CC2(CCN(c3cc(O[C@H](c4ccc(C)nc4-n4ccc(C)n4)C(F)(F)F)nc(N)n3)CC2)CN1
• InChI: InChI=1S/C27H33F3N8O3/c1-4-40-24(39)19-14-26(15-32-19)8-11-37(12-9-26)20-13-21(35-25(31)34-20)41-22(27(28,29)30)18-6-5-16(2)33-23(18)38-10-7-17(3)36-38/h5-7,10,13,19,22,32H,4,8-9,11-12,14-15H2,1-3H3,(H2,31,34,35)/t19-,22+/m0/s1
• InChIKey: YECWLIWVWBMHHL-SIKLNZKXSA-N
• XLogP: 3.45
• TPSA: 133.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.61
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[6-methyl-2-(3-methylpyrazol-1-yl)-3-pyridinyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate?

The IUPAC name of ethyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[6-methyl-2-(3-methylpyrazol-1-yl)-3-pyridinyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate (CID 140669230) is ethyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[6-methyl-2-(3-methylpyrazol-1-yl)-3-pyridinyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate.

What is the SMILES notation for ethyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[6-methyl-2-(3-methylpyrazol-1-yl)-3-pyridinyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate?

The canonical SMILES for ethyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[6-methyl-2-(3-methylpyrazol-1-yl)-3-pyridinyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate is CCOC(=O)[C@@H]1CC2(CCN(c3cc(O[C@H](c4ccc(C)nc4-n4ccc(C)n4)C(F)(F)F)nc(N)n3)CC2)CN1.

What is the InChIKey of ethyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[6-methyl-2-(3-methylpyrazol-1-yl)-3-pyridinyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate?

The InChIKey is YECWLIWVWBMHHL-SIKLNZKXSA-N. The full InChI is InChI=1S/C27H33F3N8O3/c1-4-40-24(39)19-14-26(15-32-19)8-11-37(12-9-26)20-13-21(35-25(31)34-20)41-22(27(28,29)30)18-6-5-16(2)33-23(18)38-10-7-17(3)36-38/h5-7,10,13,19,22,32H,4,8-9,11-12,14-15H2,1-3H3,(H2,31,34,35)/t19-,22+/m0/s1.

What are the key properties of ethyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[6-methyl-2-(3-methylpyrazol-1-yl)-3-pyridinyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate?

ethyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[6-methyl-2-(3-methylpyrazol-1-yl)-3-pyridinyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate has a molecular weight of 574.61 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[6-methyl-2-(3-methylpyrazol-1-yl)-3-pyridinyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate is sourced from PubChem (CID 140669230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).