Structural Complex
Chemical ID: A1CGY
IUPAC Name: (1R,3S)-3-{(5M)-5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl}cyclopentan-1-amine
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: c1ccc(Oc2nccc(-c3c(-c4ccccc4)ncn3C3CCCC3)n2)cc1
InChI: InChI=1S/C24H22N4O/c1-3-9-18(10-4-1)22-23(28(17-26-22)19-11-7-8-12-19)21-15-16-25-24(27-21)29-20-13-5-2-6-14-20/h1-6,9-10,13-17,19H,7-8,11-12H2
InChI Key: YCKRUVHIQWAAFM-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C29 H30 F3 N5 O
Molecular weight: 521.577
Hydrogen Bond Acceptor: 6
Hydrogen Bond Donor: 1
Rotatable Bonds: 10
Heavy Atoms: 38
Systematic name
Program Version Descriptor
ACDLabs 14.52 (1R,3S)-3-{(5M)-5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl}cyclopentan-1-amine
OpenEye OEToolkits 3.1.0.0 (1~{R},3~{S})-3-[5-[2-(2-methyl-5-propan-2-yl-phenoxy)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]cyclopentan-1-amine
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 CC(C)c1cc(Oc2nccc(n2)c2c(ncn2C2CC(N)CC2)c2ccc(cc2)C(F)(F)F)c(C)cc1
InChI InChI 1.06 InChI=1S/C29H30F3N5O/c1-17(2)20-5-4-18(3)25(14-20)38-28-34-13-12-24(36-28)27-26(19-6-8-21(9-7-19)29(30,31)32)35-16-37(27)23-11-10-22(33)15-23/h4-9,12-14,16-17,22-23H,10-11,15,33H2,1-3H3/t22-,23+/m1/s1
InChIKey InChI 1.06 QWXTUUVVXCVDTF-PKTZIBPZSA-N
SMILES_CANONICAL CACTVS 3.385 CC(C)c1ccc(C)c(Oc2nccc(n2)c3n(cnc3c4ccc(cc4)C(F)(F)F)[C@H]5CC[C@@H](N)C5)c1
SMILES CACTVS 3.385 CC(C)c1ccc(C)c(Oc2nccc(n2)c3n(cnc3c4ccc(cc4)C(F)(F)F)[CH]5CC[CH](N)C5)c1
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 Cc1ccc(cc1Oc2nccc(n2)c3c(ncn3[C@H]4CC[C@H](C4)N)c5ccc(cc5)C(F)(F)F)C(C)C
SMILES OpenEye OEToolkits 3.1.0.0 Cc1ccc(cc1Oc2nccc(n2)c3c(ncn3C4CCC(C4)N)c5ccc(cc5)C(F)(F)F)C(C)C
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