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

C30H31ClF3N7O3 — CID 140669194

IUPACethyl (3S)-8-[2-amino-6-[(1R)-1-[2-(benzimidazol-1-yl)-4-chlorophenyl]-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-n4cnc5ccccc54)C(F)(F)F)nc(N)n3)CC2)CN1
InChIInChI=1S/C30H31ClF3N7O3/c1-2-43-27(42)21-15-29(16-36-21)9-11-40(12-10-29)24-14-25(39-28(35)38-24)44-26(30(32,33)34)19-8-7-18(31)13-23(19)41-17-37-20-5-3-4-6-22(20)41/h3-8,13-14,17,21,26,36H,2,9-12,15-16H2,1H3,(H2,35,38,39)/t21-,26+/m0/s1
InChIKeyMPNVJMSLTAQZFZ-HFZDXXHNSA-N
MW630.07 g/mol
LogP5.25
Rot. Bonds7

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

ethyl (3S)-8-[2-amino-6-[(1R)-1-[2-(benzimidazol-1-yl)-4-chlorophenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate (PubChem CID 140669194) has the molecular formula C30H31ClF3N7O3 and a molecular weight of 630.07 g/mol. Its IUPAC name is ethyl (3S)-8-[2-amino-6-[(1R)-1-[2-(benzimidazol-1-yl)-4-chlorophenyl]-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-[2-(benzimidazol-1-yl)-4-chlorophenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate
PubChem CID140669194
Molecular FormulaC30H31ClF3N7O3
Molecular Weight630.07 g/mol
Exact Mass629.21
IUPAC Nameethyl (3S)-8-[2-amino-6-[(1R)-1-[2-(benzimidazol-1-yl)-4-chlorophenyl]-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-n4cnc5ccccc54)C(F)(F)F)nc(N)n3)CC2)CN1
InChIInChI=1S/C30H31ClF3N7O3/c1-2-43-27(42)21-15-29(16-36-21)9-11-40(12-10-29)24-14-25(39-28(35)38-24)44-26(30(32,33)34)19-8-7-18(31)13-23(19)41-17-37-20-5-3-4-6-22(20)41/h3-8,13-14,17,21,26,36H,2,9-12,15-16H2,1H3,(H2,35,38,39)/t21-,26+/m0/s1
InChIKeyMPNVJMSLTAQZFZ-HFZDXXHNSA-N
XLogP5.25
TPSA120.42 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.07
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze ethyl (3S)-8-[2-amino-6-[(1R)-1-[2-(benzimidazol-1-yl)-4-chlorophenyl]-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-[2-(benzimidazol-1-yl)-4-chlorophenyl]-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-[2-(benzimidazol-1-yl)-4-chlorophenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate (CID 140669194) is ethyl (3S)-8-[2-amino-6-[(1R)-1-[2-(benzimidazol-1-yl)-4-chlorophenyl]-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-[2-(benzimidazol-1-yl)-4-chlorophenyl]-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-[2-(benzimidazol-1-yl)-4-chlorophenyl]-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-n4cnc5ccccc54)C(F)(F)F)nc(N)n3)CC2)CN1.
What is the InChIKey of ethyl (3S)-8-[2-amino-6-[(1R)-1-[2-(benzimidazol-1-yl)-4-chlorophenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate?
The InChIKey is MPNVJMSLTAQZFZ-HFZDXXHNSA-N. The full InChI is InChI=1S/C30H31ClF3N7O3/c1-2-43-27(42)21-15-29(16-36-21)9-11-40(12-10-29)24-14-25(39-28(35)38-24)44-26(30(32,33)34)19-8-7-18(31)13-23(19)41-17-37-20-5-3-4-6-22(20)41/h3-8,13-14,17,21,26,36H,2,9-12,15-16H2,1H3,(H2,35,38,39)/t21-,26+/m0/s1.
What are the key properties of ethyl (3S)-8-[2-amino-6-[(1R)-1-[2-(benzimidazol-1-yl)-4-chlorophenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate?
ethyl (3S)-8-[2-amino-6-[(1R)-1-[2-(benzimidazol-1-yl)-4-chlorophenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate has a molecular weight of 630.07 g/mol, XLogP of 5.25, 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-[2-(benzimidazol-1-yl)-4-chlorophenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate is sourced from PubChem (CID 140669194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).