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

C35H37F6N7O4 — CID 140669340

IUPACethyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-[3-methyl-4-(trifluoromethoxy)phenyl]phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate
SMILESCCOC(=O)[C@@H]1CC2(CCN(c3cc(O[C@H](c4ccc(-c5ccc(OC(F)(F)F)c(C)c5)cc4-n4ccc(C)n4)C(F)(F)F)nc(N)n3)CC2)CN1
InChIInChI=1S/C35H37F6N7O4/c1-4-50-31(49)25-18-33(19-43-25)10-13-47(14-11-33)28-17-29(45-32(42)44-28)51-30(34(36,37)38)24-7-5-23(16-26(24)48-12-9-21(3)46-48)22-6-8-27(20(2)15-22)52-35(39,40)41/h5-9,12,15-17,25,30,43H,4,10-11,13-14,18-19H2,1-3H3,(H2,42,44,45)/t25-,30+/m0/s1
InChIKeyYUEAJCBQOJFHAZ-SETSBSEESA-N
MW733.71 g/mol
LogP6.62
Rot. Bonds9

About ethyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-[3-methyl-4-(trifluoromethoxy)phenyl]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-(3-methylpyrazol-1-yl)-4-[3-methyl-4-(trifluoromethoxy)phenyl]phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate (PubChem CID 140669340) has the molecular formula C35H37F6N7O4 and a molecular weight of 733.71 g/mol. Its IUPAC name is ethyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-[3-methyl-4-(trifluoromethoxy)phenyl]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-(3-methylpyrazol-1-yl)-4-[3-methyl-4-(trifluoromethoxy)phenyl]phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate
PubChem CID140669340
Molecular FormulaC35H37F6N7O4
Molecular Weight733.71 g/mol
Exact Mass733.28
IUPAC Nameethyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-[3-methyl-4-(trifluoromethoxy)phenyl]phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate
SMILESCCOC(=O)[C@@H]1CC2(CCN(c3cc(O[C@H](c4ccc(-c5ccc(OC(F)(F)F)c(C)c5)cc4-n4ccc(C)n4)C(F)(F)F)nc(N)n3)CC2)CN1
InChIInChI=1S/C35H37F6N7O4/c1-4-50-31(49)25-18-33(19-43-25)10-13-47(14-11-33)28-17-29(45-32(42)44-28)51-30(34(36,37)38)24-7-5-23(16-26(24)48-12-9-21(3)46-48)22-6-8-27(20(2)15-22)52-35(39,40)41/h5-9,12,15-17,25,30,43H,4,10-11,13-14,18-19H2,1-3H3,(H2,42,44,45)/t25-,30+/m0/s1
InChIKeyYUEAJCBQOJFHAZ-SETSBSEESA-N
XLogP6.62
TPSA129.65 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500733.71
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze ethyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-[3-methyl-4-(trifluoromethoxy)phenyl]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-(3-methylpyrazol-1-yl)-4-[3-methyl-4-(trifluoromethoxy)phenyl]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-(3-methylpyrazol-1-yl)-4-[3-methyl-4-(trifluoromethoxy)phenyl]phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate (CID 140669340) is ethyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-[3-methyl-4-(trifluoromethoxy)phenyl]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-(3-methylpyrazol-1-yl)-4-[3-methyl-4-(trifluoromethoxy)phenyl]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-(3-methylpyrazol-1-yl)-4-[3-methyl-4-(trifluoromethoxy)phenyl]phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate is CCOC(=O)[C@@H]1CC2(CCN(c3cc(O[C@H](c4ccc(-c5ccc(OC(F)(F)F)c(C)c5)cc4-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-[2-(3-methylpyrazol-1-yl)-4-[3-methyl-4-(trifluoromethoxy)phenyl]phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate?
The InChIKey is YUEAJCBQOJFHAZ-SETSBSEESA-N. The full InChI is InChI=1S/C35H37F6N7O4/c1-4-50-31(49)25-18-33(19-43-25)10-13-47(14-11-33)28-17-29(45-32(42)44-28)51-30(34(36,37)38)24-7-5-23(16-26(24)48-12-9-21(3)46-48)22-6-8-27(20(2)15-22)52-35(39,40)41/h5-9,12,15-17,25,30,43H,4,10-11,13-14,18-19H2,1-3H3,(H2,42,44,45)/t25-,30+/m0/s1.
What are the key properties of ethyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-[3-methyl-4-(trifluoromethoxy)phenyl]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-(3-methylpyrazol-1-yl)-4-[3-methyl-4-(trifluoromethoxy)phenyl]phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate has a molecular weight of 733.71 g/mol, XLogP of 6.62, 9 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-[2-(3-methylpyrazol-1-yl)-4-[3-methyl-4-(trifluoromethoxy)phenyl]phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate is sourced from PubChem (CID 140669340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).