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

C28H27ClF3N7O3 — CID 155126446

IUPAC8-[2-amino-6-[1-[2-(benzimidazol-1-yl)-4-chlorophenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESNc1nc(OC(c2ccc(Cl)cc2-n2cnc3ccccc32)C(F)(F)F)cc(N2CCC3(CC2)CNC(C(=O)O)C3)n1
InChIInChI=1S/C28H27ClF3N7O3/c29-16-5-6-17(21(11-16)39-15-35-18-3-1-2-4-20(18)39)24(28(30,31)32)42-23-12-22(36-26(33)37-23)38-9-7-27(8-10-38)13-19(25(40)41)34-14-27/h1-6,11-12,15,19,24,34H,7-10,13-14H2,(H,40,41)(H2,33,36,37)
InChIKeyUWYFKYJJLUSFDR-UHFFFAOYSA-N
MW602.02 g/mol
LogP4.77
Rot. Bonds6

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

8-[2-amino-6-[1-[2-(benzimidazol-1-yl)-4-chlorophenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 155126446) has the molecular formula C28H27ClF3N7O3 and a molecular weight of 602.02 g/mol. Its IUPAC name is 8-[2-amino-6-[1-[2-(benzimidazol-1-yl)-4-chlorophenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name8-[2-amino-6-[1-[2-(benzimidazol-1-yl)-4-chlorophenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
PubChem CID155126446
Molecular FormulaC28H27ClF3N7O3
Molecular Weight602.02 g/mol
Exact Mass601.18
IUPAC Name8-[2-amino-6-[1-[2-(benzimidazol-1-yl)-4-chlorophenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESNc1nc(OC(c2ccc(Cl)cc2-n2cnc3ccccc32)C(F)(F)F)cc(N2CCC3(CC2)CNC(C(=O)O)C3)n1
InChIInChI=1S/C28H27ClF3N7O3/c29-16-5-6-17(21(11-16)39-15-35-18-3-1-2-4-20(18)39)24(28(30,31)32)42-23-12-22(36-26(33)37-23)38-9-7-27(8-10-38)13-19(25(40)41)34-14-27/h1-6,11-12,15,19,24,34H,7-10,13-14H2,(H,40,41)(H2,33,36,37)
InChIKeyUWYFKYJJLUSFDR-UHFFFAOYSA-N
XLogP4.77
TPSA131.42 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.02
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 8-[2-amino-6-[1-[2-(benzimidazol-1-yl)-4-chlorophenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-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-[1-[2-(benzimidazol-1-yl)-4-chlorophenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of 8-[2-amino-6-[1-[2-(benzimidazol-1-yl)-4-chlorophenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 155126446) is 8-[2-amino-6-[1-[2-(benzimidazol-1-yl)-4-chlorophenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for 8-[2-amino-6-[1-[2-(benzimidazol-1-yl)-4-chlorophenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for 8-[2-amino-6-[1-[2-(benzimidazol-1-yl)-4-chlorophenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid is Nc1nc(OC(c2ccc(Cl)cc2-n2cnc3ccccc32)C(F)(F)F)cc(N2CCC3(CC2)CNC(C(=O)O)C3)n1.
What is the InChIKey of 8-[2-amino-6-[1-[2-(benzimidazol-1-yl)-4-chlorophenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is UWYFKYJJLUSFDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClF3N7O3/c29-16-5-6-17(21(11-16)39-15-35-18-3-1-2-4-20(18)39)24(28(30,31)32)42-23-12-22(36-26(33)37-23)38-9-7-27(8-10-38)13-19(25(40)41)34-14-27/h1-6,11-12,15,19,24,34H,7-10,13-14H2,(H,40,41)(H2,33,36,37).
What are the key properties of 8-[2-amino-6-[1-[2-(benzimidazol-1-yl)-4-chlorophenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
8-[2-amino-6-[1-[2-(benzimidazol-1-yl)-4-chlorophenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 602.02 g/mol, XLogP of 4.77, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-amino-6-[1-[2-(benzimidazol-1-yl)-4-chlorophenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 155126446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).