Structural Complex
Chemical ID: A1E0G
IUPAC Name: 3-[bis(fluoranyl)methyl]-~{N}-[(1~{S},2~{R})-2-[2-chloranyl-4-(trifluoromethyl)phenoxy]cyclopentyl]-~{N}-cyclopropyl-5-fluoranyl-1-methyl-pyrazole-4-carboxamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(c1cn[nH]c1)N(C1CC1)[C@H]1CCC[C@H]1Oc1ccccc1
InChI: InChI=1S/C18H21N3O2/c22-18(13-11-19-20-12-13)21(14-9-10-14)16-7-4-8-17(16)23-15-5-2-1-3-6-15/h1-3,5-6,11-12,14,16-17H,4,7-10H2,(H,19,20)/t16-,17+/m0/s1
InChI Key: DSZNPHPRGQRVSX-DLBZAZTESA-N
Physiochemical Descriptor:
Formula: C21 H20 Cl F6 N3 O2
Molecular weight: 495.846
Hydrogen Bond Acceptor: 3
Hydrogen Bond Donor: 0
Rotatable Bonds: 6
Heavy Atoms: 33
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 3-[bis(fluoranyl)methyl]-~{N}-[(1~{S},2~{R})-2-[2-chloranyl-4-(trifluoromethyl)phenoxy]cyclopentyl]-~{N}-cyclopropyl-5-fluoranyl-1-methyl-pyrazole-4-carboxamide
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C21H20ClF6N3O2/c1-30-19(25)16(17(29-30)18(23)24)20(32)31(11-6-7-11)13-3-2-4-15(13)33-14-8-5-10(9-12(14)22)21(26,27)28/h5,8-9,11,13,15,18H,2-4,6-7H2,1H3/t13-,15+/m0/s1
InChIKey InChI 1.06 CQRIJLJWLSULBT-DZGCQCFKSA-N
SMILES_CANONICAL CACTVS 3.385 Cn1nc(C(F)F)c(c1F)C(=O)N(C2CC2)[C@H]3CCC[C@H]3Oc4ccc(cc4Cl)C(F)(F)F
SMILES CACTVS 3.385 Cn1nc(C(F)F)c(c1F)C(=O)N(C2CC2)[CH]3CCC[CH]3Oc4ccc(cc4Cl)C(F)(F)F
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 Cn1c(c(c(n1)C(F)F)C(=O)N([C@H]2CCC[C@H]2Oc3ccc(cc3Cl)C(F)(F)F)C4CC4)F
SMILES OpenEye OEToolkits 2.0.7 Cn1c(c(c(n1)C(F)F)C(=O)N(C2CC2)C3CCCC3Oc4ccc(cc4Cl)C(F)(F)F)F
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