1-[1-[2-[(6R,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]piperidin-4-yl]imidazolidine-2,4-dione;1-[1-[2-[(6S,9S)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]piperidin-4-yl]imidazolidine-2,4-dione;5-[1-[2-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]piperidin-4-yl]-1H-pyridazin-6-one;5-[1-[2-[(6R,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]piperidin-4-yl]-1H-pyridazin-6-one;5-[1-[2-[(6R,9S)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]piperidin-4-yl]-1H-pyridazin-6-one

C128H135F25N30O12 — CID 158060875

IUPAC1-[1-[2-[(6R,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]piperidin-4-yl]imidazolidine-2,4-dione;1-[1-[2-[(6S,9S)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]piperidin-4-yl]imidazolidine-2,4-dione;5-[1-[2-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]piperidin-4-yl]-1H-pyridazin-6-one;5-[1-[2-[(6R,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]piperidin-4-yl]-1H-pyridazin-6-one;5-[1-[2-[(6R,9S)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]piperidin-4-yl]-1H-pyridazin-6-one
SMILESO=C(C[C@@H]1CC[C@H](c2cccc(F)c2F)Cn2c(CC(F)(F)F)nnc21)N1CCC(c2ccn[nH]c2=O)CC1.O=C(C[C@H]1CC[C@@H](c2cccc(F)c2F)Cn2c(CC(F)(F)F)nnc21)N1CCC(c2ccn[nH]c2=O)CC1.O=C(C[C@H]1CC[C@H](c2cccc(F)c2F)Cn2c(CC(F)(F)F)nnc21)N1CCC(c2ccn[nH]c2=O)CC1.O=C1CN(C2CCN(C(=O)C[C@@H]3CC[C@@H](c4cccc(F)c4F)Cn4c(CC(F)(F)F)nnc43)CC2)C(=O)N1.O=C1CN(C2CCN(C(=O)C[C@H]3CC[C@H](c4cccc(F)c4F)Cn4c(CC(F)(F)F)nnc43)CC2)C(=O)N1
InChIInChI=1S/3C26H27F5N6O2.2C25H27F5N6O3/c3*27-20-3-1-2-18(23(20)28)17-5-4-16(24-34-33-21(37(24)14-17)13-26(29,30)31)12-22(38)36-10-7-15(8-11-36)19-6-9-32-35-25(19)39;2*26-18-3-1-2-17(22(18)27)15-5-4-14(23-33-32-19(36(23)12-15)11-25(28,29)30)10-21(38)34-8-6-16(7-9-34)35-13-20(37)31-24(35)39/h3*1-3,6,9,15-17H,4-5,7-8,10-14H2,(H,35,39);2*1-3,14-16H,4-13H2,(H,31,37,39)/t16-,17+;2*16-,17-;2*14-,15+/m11010/s1
InChIKeyFKPWNJDFJCJMGX-GHJVGZGYSA-N
MW2760.64 g/mol
LogP19.12
Rot. Bonds25

About 1-[1-[2-[(6R,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]piperidin-4-yl]imidazolidine-2,4-dione;1-[1-[2-[(6S,9S)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]piperidin-4-yl]imidazolidine-2,4-dione;5-[1-[2-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]piperidin-4-yl]-1H-pyridazin-6-one;5-[1-[2-[(6R,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]piperidin-4-yl]-1H-pyridazin-6-one;5-[1-[2-[(6R,9S)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]piperidin-4-yl]-1H-pyridazin-6-one

1-[1-[2-[(6R,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]piperidin-4-yl]imidazolidine-2,4-dione;1-[1-[2-[(6S,9S)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]piperidin-4-yl]imidazolidine-2,4-dione;5-[1-[2-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]piperidin-4-yl]-1H-pyridazin-6-one;5-[1-[2-[(6R,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]piperidin-4-yl]-1H-pyridazin-6-one;5-[1-[2-[(6R,9S)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]piperidin-4-yl]-1H-pyridazin-6-one (PubChem CID 158060875) has the molecular formula C128H135F25N30O12 and a molecular weight of 2760.64 g/mol. Its IUPAC name is 1-[1-[2-[(6R,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]piperidin-4-yl]imidazolidine-2,4-dione;1-[1-[2-[(6S,9S)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]piperidin-4-yl]imidazolidine-2,4-dione;5-[1-[2-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]piperidin-4-yl]-1H-pyridazin-6-one;5-[1-[2-[(6R,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]piperidin-4-yl]-1H-pyridazin-6-one;5-[1-[2-[(6R,9S)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]piperidin-4-yl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name1-[1-[2-[(6R,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]piperidin-4-yl]imidazolidine-2,4-dione;1-[1-[2-[(6S,9S)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]piperidin-4-yl]imidazolidine-2,4-dione;5-[1-[2-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]piperidin-4-yl]-1H-pyridazin-6-one;5-[1-[2-[(6R,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]piperidin-4-yl]-1H-pyridazin-6-one;5-[1-[2-[(6R,9S)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]piperidin-4-yl]-1H-pyridazin-6-one
PubChem CID158060875
Molecular FormulaC128H135F25N30O12
Molecular Weight2760.64 g/mol
Exact Mass2759.05
IUPAC Name1-[1-[2-[(6R,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]piperidin-4-yl]imidazolidine-2,4-dione;1-[1-[2-[(6S,9S)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]piperidin-4-yl]imidazolidine-2,4-dione;5-[1-[2-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]piperidin-4-yl]-1H-pyridazin-6-one;5-[1-[2-[(6R,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]piperidin-4-yl]-1H-pyridazin-6-one;5-[1-[2-[(6R,9S)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]piperidin-4-yl]-1H-pyridazin-6-one
SMILESO=C(C[C@@H]1CC[C@H](c2cccc(F)c2F)Cn2c(CC(F)(F)F)nnc21)N1CCC(c2ccn[nH]c2=O)CC1.O=C(C[C@H]1CC[C@@H](c2cccc(F)c2F)Cn2c(CC(F)(F)F)nnc21)N1CCC(c2ccn[nH]c2=O)CC1.O=C(C[C@H]1CC[C@H](c2cccc(F)c2F)Cn2c(CC(F)(F)F)nnc21)N1CCC(c2ccn[nH]c2=O)CC1.O=C1CN(C2CCN(C(=O)C[C@@H]3CC[C@@H](c4cccc(F)c4F)Cn4c(CC(F)(F)F)nnc43)CC2)C(=O)N1.O=C1CN(C2CCN(C(=O)C[C@H]3CC[C@H](c4cccc(F)c4F)Cn4c(CC(F)(F)F)nnc43)CC2)C(=O)N1
InChIInChI=1S/3C26H27F5N6O2.2C25H27F5N6O3/c3*27-20-3-1-2-18(23(20)28)17-5-4-16(24-34-33-21(37(24)14-17)13-26(29,30)31)12-22(38)36-10-7-15(8-11-36)19-6-9-32-35-25(19)39;2*26-18-3-1-2-17(22(18)27)15-5-4-14(23-33-32-19(36(23)12-15)11-25(28,29)30)10-21(38)34-8-6-16(7-9-34)35-13-20(37)31-24(35)39/h3*1-3,6,9,15-17H,4-5,7-8,10-14H2,(H,35,39);2*1-3,14-16H,4-13H2,(H,31,37,39)/t16-,17+;2*16-,17-;2*14-,15+/m11010/s1
InChIKeyFKPWNJDFJCJMGX-GHJVGZGYSA-N
XLogP19.12
TPSA491.17 Ų
H-Bond Donors5
H-Bond Acceptors30
Rotatable Bonds25
Heavy Atoms195
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002760.64
LogP ≤ 519.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

Analyze 1-[1-[2-[(6R,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]piperidin-4-yl]imidazolidine-2,4-dione;1-[1-[2-[(6S,9S)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]piperidin-4-yl]imidazolidine-2,4-dione;5-[1-[2-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]piperidin-4-yl]-1H-pyridazin-6-one;5-[1-[2-[(6R,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]piperidin-4-yl]-1H-pyridazin-6-one;5-[1-[2-[(6R,9S)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]piperidin-4-yl]-1H-pyridazin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-[(6R,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]piperidin-4-yl]imidazolidine-2,4-dione;1-[1-[2-[(6S,9S)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]piperidin-4-yl]imidazolidine-2,4-dione;5-[1-[2-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]piperidin-4-yl]-1H-pyridazin-6-one;5-[1-[2-[(6R,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]piperidin-4-yl]-1H-pyridazin-6-one;5-[1-[2-[(6R,9S)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]piperidin-4-yl]-1H-pyridazin-6-one?
The IUPAC name of 1-[1-[2-[(6R,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]piperidin-4-yl]imidazolidine-2,4-dione;1-[1-[2-[(6S,9S)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]piperidin-4-yl]imidazolidine-2,4-dione;5-[1-[2-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]piperidin-4-yl]-1H-pyridazin-6-one;5-[1-[2-[(6R,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]piperidin-4-yl]-1H-pyridazin-6-one;5-[1-[2-[(6R,9S)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]piperidin-4-yl]-1H-pyridazin-6-one (CID 158060875) is 1-[1-[2-[(6R,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]piperidin-4-yl]imidazolidine-2,4-dione;1-[1-[2-[(6S,9S)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]piperidin-4-yl]imidazolidine-2,4-dione;5-[1-[2-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]piperidin-4-yl]-1H-pyridazin-6-one;5-[1-[2-[(6R,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]piperidin-4-yl]-1H-pyridazin-6-one;5-[1-[2-[(6R,9S)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]piperidin-4-yl]-1H-pyridazin-6-one.
What is the SMILES notation for 1-[1-[2-[(6R,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]piperidin-4-yl]imidazolidine-2,4-dione;1-[1-[2-[(6S,9S)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]piperidin-4-yl]imidazolidine-2,4-dione;5-[1-[2-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]piperidin-4-yl]-1H-pyridazin-6-one;5-[1-[2-[(6R,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]piperidin-4-yl]-1H-pyridazin-6-one;5-[1-[2-[(6R,9S)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]piperidin-4-yl]-1H-pyridazin-6-one?
The canonical SMILES for 1-[1-[2-[(6R,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]piperidin-4-yl]imidazolidine-2,4-dione;1-[1-[2-[(6S,9S)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]piperidin-4-yl]imidazolidine-2,4-dione;5-[1-[2-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]piperidin-4-yl]-1H-pyridazin-6-one;5-[1-[2-[(6R,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]piperidin-4-yl]-1H-pyridazin-6-one;5-[1-[2-[(6R,9S)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]piperidin-4-yl]-1H-pyridazin-6-one is O=C(C[C@@H]1CC[C@H](c2cccc(F)c2F)Cn2c(CC(F)(F)F)nnc21)N1CCC(c2ccn[nH]c2=O)CC1.O=C(C[C@H]1CC[C@@H](c2cccc(F)c2F)Cn2c(CC(F)(F)F)nnc21)N1CCC(c2ccn[nH]c2=O)CC1.O=C(C[C@H]1CC[C@H](c2cccc(F)c2F)Cn2c(CC(F)(F)F)nnc21)N1CCC(c2ccn[nH]c2=O)CC1.O=C1CN(C2CCN(C(=O)C[C@@H]3CC[C@@H](c4cccc(F)c4F)Cn4c(CC(F)(F)F)nnc43)CC2)C(=O)N1.O=C1CN(C2CCN(C(=O)C[C@H]3CC[C@H](c4cccc(F)c4F)Cn4c(CC(F)(F)F)nnc43)CC2)C(=O)N1.
What is the InChIKey of 1-[1-[2-[(6R,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]piperidin-4-yl]imidazolidine-2,4-dione;1-[1-[2-[(6S,9S)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]piperidin-4-yl]imidazolidine-2,4-dione;5-[1-[2-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]piperidin-4-yl]-1H-pyridazin-6-one;5-[1-[2-[(6R,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]piperidin-4-yl]-1H-pyridazin-6-one;5-[1-[2-[(6R,9S)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]piperidin-4-yl]-1H-pyridazin-6-one?
The InChIKey is FKPWNJDFJCJMGX-GHJVGZGYSA-N. The full InChI is InChI=1S/3C26H27F5N6O2.2C25H27F5N6O3/c3*27-20-3-1-2-18(23(20)28)17-5-4-16(24-34-33-21(37(24)14-17)13-26(29,30)31)12-22(38)36-10-7-15(8-11-36)19-6-9-32-35-25(19)39;2*26-18-3-1-2-17(22(18)27)15-5-4-14(23-33-32-19(36(23)12-15)11-25(28,29)30)10-21(38)34-8-6-16(7-9-34)35-13-20(37)31-24(35)39/h3*1-3,6,9,15-17H,4-5,7-8,10-14H2,(H,35,39);2*1-3,14-16H,4-13H2,(H,31,37,39)/t16-,17+;2*16-,17-;2*14-,15+/m11010/s1.
What are the key properties of 1-[1-[2-[(6R,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]piperidin-4-yl]imidazolidine-2,4-dione;1-[1-[2-[(6S,9S)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]piperidin-4-yl]imidazolidine-2,4-dione;5-[1-[2-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]piperidin-4-yl]-1H-pyridazin-6-one;5-[1-[2-[(6R,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]piperidin-4-yl]-1H-pyridazin-6-one;5-[1-[2-[(6R,9S)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]piperidin-4-yl]-1H-pyridazin-6-one?
1-[1-[2-[(6R,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]piperidin-4-yl]imidazolidine-2,4-dione;1-[1-[2-[(6S,9S)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]piperidin-4-yl]imidazolidine-2,4-dione;5-[1-[2-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]piperidin-4-yl]-1H-pyridazin-6-one;5-[1-[2-[(6R,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]piperidin-4-yl]-1H-pyridazin-6-one;5-[1-[2-[(6R,9S)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]piperidin-4-yl]-1H-pyridazin-6-one has a molecular weight of 2760.64 g/mol, XLogP of 19.12, 25 rotatable bonds, 5 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-[(6R,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]piperidin-4-yl]imidazolidine-2,4-dione;1-[1-[2-[(6S,9S)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]piperidin-4-yl]imidazolidine-2,4-dione;5-[1-[2-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]piperidin-4-yl]-1H-pyridazin-6-one;5-[1-[2-[(6R,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]piperidin-4-yl]-1H-pyridazin-6-one;5-[1-[2-[(6R,9S)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]piperidin-4-yl]-1H-pyridazin-6-one is sourced from PubChem (CID 158060875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).