Structural Complex
Chemical ID: A1C0H
IUPAC Name: 3-amino-3-(4-{7,7-difluoro-2-[(2R)-2-(trifluoromethyl)azetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl}phenyl)-1lambda~6~-thietane-1,1-dione
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=S1(=O)CC(c2ccc(-c3nc(N4CCC4)nc4c3CCC4)cc2)C1
InChI: InChI=1S/C19H21N3O2S/c23-25(24)11-15(12-25)13-5-7-14(8-6-13)18-16-3-1-4-17(16)20-19(21-18)22-9-2-10-22/h5-8,15H,1-4,9-12H2
InChI Key: NFJNAHISQMVCQE-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C20 H19 F5 N4 O2 S
Molecular weight: 474.447
Hydrogen Bond Acceptor: 6
Hydrogen Bond Donor: 1
Rotatable Bonds: 4
Heavy Atoms: 32
Systematic name
Program Version Descriptor
ACDLabs 14.52 3-amino-3-(4-{7,7-difluoro-2-[(2R)-2-(trifluoromethyl)azetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl}phenyl)-1lambda~6~-thietane-1,1-dione
OpenEye OEToolkits 3.1.0.0 3-[4-[7,7-bis(fluoranyl)-2-[(2~{R})-2-(trifluoromethyl)azetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]-1,1-bis(oxidanylidene)thietan-3-amine
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 NC1(CS(=O)(=O)C1)c1ccc(cc1)c1nc(nc2c1CCC2(F)F)N1CCC1C(F)(F)F
InChI InChI 1.06 InChI=1S/C20H19F5N4O2S/c21-19(22)7-5-13-15(11-1-3-12(4-2-11)18(26)9-32(30,31)10-18)27-17(28-16(13)19)29-8-6-14(29)20(23,24)25/h1-4,14H,5-10,26H2/t14-/m1/s1
InChIKey InChI 1.06 VZPFIFNBXRYAFW-CQSZACIVSA-N
SMILES_CANONICAL CACTVS 3.385 NC1(C[S](=O)(=O)C1)c2ccc(cc2)c3nc(nc4c3CCC4(F)F)N5CC[C@@H]5C(F)(F)F
SMILES CACTVS 3.385 NC1(C[S](=O)(=O)C1)c2ccc(cc2)c3nc(nc4c3CCC4(F)F)N5CC[CH]5C(F)(F)F
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 c1cc(ccc1c2c3c(nc(n2)N4CC[C@@H]4C(F)(F)F)C(CC3)(F)F)C5(CS(=O)(=O)C5)N
SMILES OpenEye OEToolkits 3.1.0.0 c1cc(ccc1c2c3c(nc(n2)N4CCC4C(F)(F)F)C(CC3)(F)F)C5(CS(=O)(=O)C5)N
Chemical Database Mapping
Database Reference ID
PubChem 165397096
SureChEMBL SCHEMBL24697972
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