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

C27H32F3N7O3 — CID 140669269

IUPACethyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(1-methylpyrazol-3-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate
SMILESCCOC(=O)[C@@H]1CC2(CCN(c3cc(O[C@H](c4ccccc4-c4ccn(C)n4)C(F)(F)F)nc(N)n3)CC2)CN1
InChIInChI=1S/C27H32F3N7O3/c1-3-39-24(38)20-15-26(16-32-20)9-12-37(13-10-26)21-14-22(34-25(31)33-21)40-23(27(28,29)30)18-7-5-4-6-17(18)19-8-11-36(2)35-19/h4-8,11,14,20,23,32H,3,9-10,12-13,15-16H2,1-2H3,(H2,31,33,34)/t20-,23+/m0/s1
InChIKeyLQMKGQSMOGPRKE-NZQKXSOJSA-N
MW559.59 g/mol
LogP3.65
Rot. Bonds7

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

ethyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(1-methylpyrazol-3-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate (PubChem CID 140669269) has the molecular formula C27H32F3N7O3 and a molecular weight of 559.59 g/mol. Its IUPAC name is ethyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(1-methylpyrazol-3-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(1-methylpyrazol-3-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate
PubChem CID140669269
Molecular FormulaC27H32F3N7O3
Molecular Weight559.59 g/mol
Exact Mass559.25
IUPAC Nameethyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(1-methylpyrazol-3-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate
SMILESCCOC(=O)[C@@H]1CC2(CCN(c3cc(O[C@H](c4ccccc4-c4ccn(C)n4)C(F)(F)F)nc(N)n3)CC2)CN1
InChIInChI=1S/C27H32F3N7O3/c1-3-39-24(38)20-15-26(16-32-20)9-12-37(13-10-26)21-14-22(34-25(31)33-21)40-23(27(28,29)30)18-7-5-4-6-17(18)19-8-11-36(2)35-19/h4-8,11,14,20,23,32H,3,9-10,12-13,15-16H2,1-2H3,(H2,31,33,34)/t20-,23+/m0/s1
InChIKeyLQMKGQSMOGPRKE-NZQKXSOJSA-N
XLogP3.65
TPSA120.42 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.59
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(1-methylpyrazol-3-yl)phenyl]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-[2-(1-methylpyrazol-3-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate (CID 140669269) is ethyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(1-methylpyrazol-3-yl)phenyl]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-[2-(1-methylpyrazol-3-yl)phenyl]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-[2-(1-methylpyrazol-3-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate is CCOC(=O)[C@@H]1CC2(CCN(c3cc(O[C@H](c4ccccc4-c4ccn(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-[2-(1-methylpyrazol-3-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate?
The InChIKey is LQMKGQSMOGPRKE-NZQKXSOJSA-N. The full InChI is InChI=1S/C27H32F3N7O3/c1-3-39-24(38)20-15-26(16-32-20)9-12-37(13-10-26)21-14-22(34-25(31)33-21)40-23(27(28,29)30)18-7-5-4-6-17(18)19-8-11-36(2)35-19/h4-8,11,14,20,23,32H,3,9-10,12-13,15-16H2,1-2H3,(H2,31,33,34)/t20-,23+/m0/s1.
What are the key properties of ethyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(1-methylpyrazol-3-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate?
ethyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(1-methylpyrazol-3-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate has a molecular weight of 559.59 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(1-methylpyrazol-3-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate is sourced from PubChem (CID 140669269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).