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

C27H31ClF3N7O3 — CID 127040689

IUPACethyl (3S)-8-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate
SMILESCCOC(=O)[C@@H]1CC2(CCN(c3cc(O[C@H](c4ccc(Cl)cc4-n4ccc(C)n4)C(F)(F)F)nc(N)n3)CC2)CN1
InChIInChI=1S/C27H31ClF3N7O3/c1-3-40-24(39)19-14-26(15-33-19)7-10-37(11-8-26)21-13-22(35-25(32)34-21)41-23(27(29,30)31)18-5-4-17(28)12-20(18)38-9-6-16(2)36-38/h4-6,9,12-13,19,23,33H,3,7-8,10-11,14-15H2,1-2H3,(H2,32,34,35)/t19-,23+/m0/s1
InChIKeyGFKLPMANPQVXBN-WMZHIEFXSA-N
MW594.04 g/mol
LogP4.40
Rot. Bonds7

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

ethyl (3S)-8-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate (PubChem CID 127040689) has the molecular formula C27H31ClF3N7O3 and a molecular weight of 594.04 g/mol. Its IUPAC name is ethyl (3S)-8-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-8-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate
PubChem CID127040689
Molecular FormulaC27H31ClF3N7O3
Molecular Weight594.04 g/mol
Exact Mass593.21
IUPAC Nameethyl (3S)-8-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate
SMILESCCOC(=O)[C@@H]1CC2(CCN(c3cc(O[C@H](c4ccc(Cl)cc4-n4ccc(C)n4)C(F)(F)F)nc(N)n3)CC2)CN1
InChIInChI=1S/C27H31ClF3N7O3/c1-3-40-24(39)19-14-26(15-33-19)7-10-37(11-8-26)21-13-22(35-25(32)34-21)41-23(27(29,30)31)18-5-4-17(28)12-20(18)38-9-6-16(2)36-38/h4-6,9,12-13,19,23,33H,3,7-8,10-11,14-15H2,1-2H3,(H2,32,34,35)/t19-,23+/m0/s1
InChIKeyGFKLPMANPQVXBN-WMZHIEFXSA-N
XLogP4.40
TPSA120.42 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.04
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze ethyl (3S)-8-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]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)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate?
The IUPAC name of ethyl (3S)-8-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate (CID 127040689) is ethyl (3S)-8-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate.
What is the SMILES notation for ethyl (3S)-8-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate?
The canonical SMILES for ethyl (3S)-8-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate is CCOC(=O)[C@@H]1CC2(CCN(c3cc(O[C@H](c4ccc(Cl)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)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate?
The InChIKey is GFKLPMANPQVXBN-WMZHIEFXSA-N. The full InChI is InChI=1S/C27H31ClF3N7O3/c1-3-40-24(39)19-14-26(15-33-19)7-10-37(11-8-26)21-13-22(35-25(32)34-21)41-23(27(29,30)31)18-5-4-17(28)12-20(18)38-9-6-16(2)36-38/h4-6,9,12-13,19,23,33H,3,7-8,10-11,14-15H2,1-2H3,(H2,32,34,35)/t19-,23+/m0/s1.
What are the key properties of ethyl (3S)-8-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate?
ethyl (3S)-8-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate has a molecular weight of 594.04 g/mol, XLogP of 4.40, 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)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate is sourced from PubChem (CID 127040689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).