Structural Complex
Chemical ID: A1ET4
IUPAC Name: ~{N}-[4-[(2~{S})-2-[2-[4-[(2~{Z})-2-[2-(hydroxymethyl)-1,3-bis(oxidanyl)propan-2-yl]iminoethanoyl]piperazin-1-yl]ethyl]piperidin-1-yl]sulfonylphenyl]-2-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(Nc1ccc(S(=O)(=O)N2CCCC[C@H]2CCN2CCNCC2)cc1)c1ccn[nH]1
InChI: InChI=1S/C21H30N6O3S/c28-21(20-8-10-23-25-20)24-17-4-6-19(7-5-17)31(29,30)27-13-2-1-3-18(27)9-14-26-15-11-22-12-16-26/h4-8,10,18,22H,1-3,9,11-16H2,(H,23,25)(H,24,28)/t18-/m0/s1
InChI Key: QGYLDEQOILIECA-SFHVURJKSA-N
Physiochemical Descriptor:
Formula: C29 H40 F3 N7 O7 S
Molecular weight: 687.731
Hydrogen Bond Acceptor: 11
Hydrogen Bond Donor: 4
Rotatable Bonds: 16
Heavy Atoms: 47
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 ~{N}-[4-[(2~{S})-2-[2-[4-[(2~{Z})-2-[2-(hydroxymethyl)-1,3-bis(oxidanyl)propan-2-yl]iminoethanoyl]piperazin-1-yl]ethyl]piperidin-1-yl]sulfonylphenyl]-2-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C29H40F3N7O7S/c1-36-24(16-25(35-36)29(30,31)32)27(44)34-21-5-7-23(8-6-21)47(45,46)39-10-3-2-4-22(39)9-11-37-12-14-38(15-13-37)26(43)17-33-28(18-40,19-41)20-42/h5-8,16-17,22,40-42H,2-4,9-15,18-20H2,1H3,(H,34,44)/b33-17-/t22-/m0/s1
InChIKey InChI 1.06 QRXUEBSWINMVRW-DBJBZBJFSA-N
SMILES_CANONICAL CACTVS 3.385 Cn1nc(cc1C(=O)Nc2ccc(cc2)[S](=O)(=O)N3CCCC[C@H]3CCN4CCN(CC4)C(=O)C=NC(CO)(CO)CO)C(F)(F)F
SMILES CACTVS 3.385 Cn1nc(cc1C(=O)Nc2ccc(cc2)[S](=O)(=O)N3CCCC[CH]3CCN4CCN(CC4)C(=O)C=NC(CO)(CO)CO)C(F)(F)F
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 Cn1c(cc(n1)C(F)(F)F)C(=O)Nc2ccc(cc2)S(=O)(=O)N3CCCC[C@H]3CCN4CCN(CC4)C(=O)/C=N\C(CO)(CO)CO
SMILES OpenEye OEToolkits 2.0.7 Cn1c(cc(n1)C(F)(F)F)C(=O)Nc2ccc(cc2)S(=O)(=O)N3CCCCC3CCN4CCN(CC4)C(=O)C=NC(CO)(CO)CO
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