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

C30H31ClF3N7O3 — CID 146191014

IUPAC8-[2-amino-6-[(1R)-1-[2-(benzimidazol-1-yl)-4-chlorophenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCCC1NC(C(=O)O)CC12CCN(c1cc(O[C@H](c3ccc(Cl)cc3-n3cnc4ccccc43)C(F)(F)F)nc(N)n1)CC2
InChIInChI=1S/C30H31ClF3N7O3/c1-2-23-29(15-20(37-23)27(42)43)9-11-40(12-10-29)24-14-25(39-28(35)38-24)44-26(30(32,33)34)18-8-7-17(31)13-22(18)41-16-36-19-5-3-4-6-21(19)41/h3-8,13-14,16,20,23,26,37H,2,9-12,15H2,1H3,(H,42,43)(H2,35,38,39)/t20?,23?,26-/m1/s1
InChIKeyMCSYODOKMLNOOX-UEFMTQSISA-N
MW630.07 g/mol
LogP5.55
Rot. Bonds7

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

8-[2-amino-6-[(1R)-1-[2-(benzimidazol-1-yl)-4-chlorophenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 146191014) has the molecular formula C30H31ClF3N7O3 and a molecular weight of 630.07 g/mol. Its IUPAC name is 8-[2-amino-6-[(1R)-1-[2-(benzimidazol-1-yl)-4-chlorophenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name8-[2-amino-6-[(1R)-1-[2-(benzimidazol-1-yl)-4-chlorophenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
PubChem CID146191014
Molecular FormulaC30H31ClF3N7O3
Molecular Weight630.07 g/mol
Exact Mass629.21
IUPAC Name8-[2-amino-6-[(1R)-1-[2-(benzimidazol-1-yl)-4-chlorophenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCCC1NC(C(=O)O)CC12CCN(c1cc(O[C@H](c3ccc(Cl)cc3-n3cnc4ccccc43)C(F)(F)F)nc(N)n1)CC2
InChIInChI=1S/C30H31ClF3N7O3/c1-2-23-29(15-20(37-23)27(42)43)9-11-40(12-10-29)24-14-25(39-28(35)38-24)44-26(30(32,33)34)18-8-7-17(31)13-22(18)41-16-36-19-5-3-4-6-21(19)41/h3-8,13-14,16,20,23,26,37H,2,9-12,15H2,1H3,(H,42,43)(H2,35,38,39)/t20?,23?,26-/m1/s1
InChIKeyMCSYODOKMLNOOX-UEFMTQSISA-N
XLogP5.55
TPSA131.42 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.07
LogP ≤ 55.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 8-[2-amino-6-[(1R)-1-[2-(benzimidazol-1-yl)-4-chlorophenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[2-amino-6-[(1R)-1-[2-(benzimidazol-1-yl)-4-chlorophenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of 8-[2-amino-6-[(1R)-1-[2-(benzimidazol-1-yl)-4-chlorophenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 146191014) is 8-[2-amino-6-[(1R)-1-[2-(benzimidazol-1-yl)-4-chlorophenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for 8-[2-amino-6-[(1R)-1-[2-(benzimidazol-1-yl)-4-chlorophenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for 8-[2-amino-6-[(1R)-1-[2-(benzimidazol-1-yl)-4-chlorophenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid is CCC1NC(C(=O)O)CC12CCN(c1cc(O[C@H](c3ccc(Cl)cc3-n3cnc4ccccc43)C(F)(F)F)nc(N)n1)CC2.
What is the InChIKey of 8-[2-amino-6-[(1R)-1-[2-(benzimidazol-1-yl)-4-chlorophenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is MCSYODOKMLNOOX-UEFMTQSISA-N. The full InChI is InChI=1S/C30H31ClF3N7O3/c1-2-23-29(15-20(37-23)27(42)43)9-11-40(12-10-29)24-14-25(39-28(35)38-24)44-26(30(32,33)34)18-8-7-17(31)13-22(18)41-16-36-19-5-3-4-6-21(19)41/h3-8,13-14,16,20,23,26,37H,2,9-12,15H2,1H3,(H,42,43)(H2,35,38,39)/t20?,23?,26-/m1/s1.
What are the key properties of 8-[2-amino-6-[(1R)-1-[2-(benzimidazol-1-yl)-4-chlorophenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
8-[2-amino-6-[(1R)-1-[2-(benzimidazol-1-yl)-4-chlorophenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 630.07 g/mol, XLogP of 5.55, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-amino-6-[(1R)-1-[2-(benzimidazol-1-yl)-4-chlorophenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 146191014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).