(3aR,6aS)-N-[3-(2-hydroxy-2-methylpropoxy)-1,2,4-thiadiazol-5-yl]-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide;1-[(3aS,6aR)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-hydroxy-2,2-dimethylpropan-1-one;(2R)-1-[(3aS,6aR)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-hydroxy-3-methylbutan-1-one;1-[(3aS,6aR)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3,3-trifluoro-2-hydroxypropan-1-one;phenyl (3aS,6aR)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate

C97H125F3N28O11S — CID 159051288

IUPAC(3aR,6aS)-N-[3-(2-hydroxy-2-methylpropoxy)-1,2,4-thiadiazol-5-yl]-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide;1-[(3aS,6aR)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-hydroxy-2,2-dimethylpropan-1-one;(2R)-1-[(3aS,6aR)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-hydroxy-3-methylbutan-1-one;1-[(3aS,6aR)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3,3-trifluoro-2-hydroxypropan-1-one;phenyl (3aS,6aR)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
SMILESCC(C)[C@@H](O)C(=O)N1C[C@H]2CC(N(C)c3ncnc4[nH]ccc34)C[C@H]2C1.CN(c1ncnc2[nH]ccc12)C1C[C@@H]2CN(C(=O)C(C)(C)CO)C[C@@H]2C1.CN(c1ncnc2[nH]ccc12)C1C[C@@H]2CN(C(=O)C(O)C(F)(F)F)C[C@@H]2C1.CN(c1ncnc2[nH]ccc12)C1C[C@@H]2CN(C(=O)Nc3nc(OCC(C)(C)O)ns3)C[C@@H]2C1.CN(c1ncnc2[nH]ccc12)C1C[C@@H]2CN(C(=O)Oc3ccccc3)C[C@@H]2C1
InChIInChI=1S/C21H28N8O3S.C21H23N5O2.2C19H27N5O2.C17H20F3N5O2/c1-21(2,31)10-32-18-25-19(33-27-18)26-20(30)29-8-12-6-14(7-13(12)9-29)28(3)17-15-4-5-22-16(15)23-11-24-17;1-25(20-18-7-8-22-19(18)23-13-24-20)16-9-14-11-26(12-15(14)10-16)21(27)28-17-5-3-2-4-6-17;1-19(2,10-25)18(26)24-8-12-6-14(7-13(12)9-24)23(3)17-15-4-5-20-16(15)21-11-22-17;1-11(2)16(25)19(26)24-8-12-6-14(7-13(12)9-24)23(3)18-15-4-5-20-17(15)21-10-22-18;1-24(15-12-2-3-21-14(12)22-8-23-15)11-4-9-6-25(7-10(9)5-11)16(27)13(26)17(18,19)20/h4-5,11-14,31H,6-10H2,1-3H3,(H,22,23,24)(H,25,26,27,30);2-8,13-16H,9-12H2,1H3,(H,22,23,24);4-5,11-14,25H,6-10H2,1-3H3,(H,20,21,22);4-5,10-14,16,25H,6-9H2,1-3H3,(H,20,21,22);2-3,8-11,13,26H,4-7H2,1H3,(H,21,22,23)/t12-,13+,14?;14-,15+,16?;12-,13+,14?;12-,13+,14?,16-;9-,10+,11?,13?/m...1./s1
InChIKeyJXHJUFOVOVYQKI-FWTQYVMZSA-N
MW1948.31 g/mol
LogP10.49
Rot. Bonds20

About (3aR,6aS)-N-[3-(2-hydroxy-2-methylpropoxy)-1,2,4-thiadiazol-5-yl]-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide;1-[(3aS,6aR)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-hydroxy-2,2-dimethylpropan-1-one;(2R)-1-[(3aS,6aR)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-hydroxy-3-methylbutan-1-one;1-[(3aS,6aR)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3,3-trifluoro-2-hydroxypropan-1-one;phenyl (3aS,6aR)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate

(3aR,6aS)-N-[3-(2-hydroxy-2-methylpropoxy)-1,2,4-thiadiazol-5-yl]-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide;1-[(3aS,6aR)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-hydroxy-2,2-dimethylpropan-1-one;(2R)-1-[(3aS,6aR)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-hydroxy-3-methylbutan-1-one;1-[(3aS,6aR)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3,3-trifluoro-2-hydroxypropan-1-one;phenyl (3aS,6aR)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate (PubChem CID 159051288) has the molecular formula C97H125F3N28O11S and a molecular weight of 1948.31 g/mol. Its IUPAC name is (3aR,6aS)-N-[3-(2-hydroxy-2-methylpropoxy)-1,2,4-thiadiazol-5-yl]-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide;1-[(3aS,6aR)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-hydroxy-2,2-dimethylpropan-1-one;(2R)-1-[(3aS,6aR)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-hydroxy-3-methylbutan-1-one;1-[(3aS,6aR)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3,3-trifluoro-2-hydroxypropan-1-one;phenyl (3aS,6aR)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate.

Molecular Properties

Compound Name(3aR,6aS)-N-[3-(2-hydroxy-2-methylpropoxy)-1,2,4-thiadiazol-5-yl]-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide;1-[(3aS,6aR)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-hydroxy-2,2-dimethylpropan-1-one;(2R)-1-[(3aS,6aR)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-hydroxy-3-methylbutan-1-one;1-[(3aS,6aR)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3,3-trifluoro-2-hydroxypropan-1-one;phenyl (3aS,6aR)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
PubChem CID159051288
Molecular FormulaC97H125F3N28O11S
Molecular Weight1948.31 g/mol
Exact Mass1946.98
IUPAC Name(3aR,6aS)-N-[3-(2-hydroxy-2-methylpropoxy)-1,2,4-thiadiazol-5-yl]-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide;1-[(3aS,6aR)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-hydroxy-2,2-dimethylpropan-1-one;(2R)-1-[(3aS,6aR)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-hydroxy-3-methylbutan-1-one;1-[(3aS,6aR)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3,3-trifluoro-2-hydroxypropan-1-one;phenyl (3aS,6aR)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
SMILESCC(C)[C@@H](O)C(=O)N1C[C@H]2CC(N(C)c3ncnc4[nH]ccc34)C[C@H]2C1.CN(c1ncnc2[nH]ccc12)C1C[C@@H]2CN(C(=O)C(C)(C)CO)C[C@@H]2C1.CN(c1ncnc2[nH]ccc12)C1C[C@@H]2CN(C(=O)C(O)C(F)(F)F)C[C@@H]2C1.CN(c1ncnc2[nH]ccc12)C1C[C@@H]2CN(C(=O)Nc3nc(OCC(C)(C)O)ns3)C[C@@H]2C1.CN(c1ncnc2[nH]ccc12)C1C[C@@H]2CN(C(=O)Oc3ccccc3)C[C@@H]2C1
InChIInChI=1S/C21H28N8O3S.C21H23N5O2.2C19H27N5O2.C17H20F3N5O2/c1-21(2,31)10-32-18-25-19(33-27-18)26-20(30)29-8-12-6-14(7-13(12)9-29)28(3)17-15-4-5-22-16(15)23-11-24-17;1-25(20-18-7-8-22-19(18)23-13-24-20)16-9-14-11-26(12-15(14)10-16)21(27)28-17-5-3-2-4-6-17;1-19(2,10-25)18(26)24-8-12-6-14(7-13(12)9-24)23(3)17-15-4-5-20-16(15)21-11-22-17;1-11(2)16(25)19(26)24-8-12-6-14(7-13(12)9-24)23(3)18-15-4-5-20-17(15)21-10-22-18;1-24(15-12-2-3-21-14(12)22-8-23-15)11-4-9-6-25(7-10(9)5-11)16(27)13(26)17(18,19)20/h4-5,11-14,31H,6-10H2,1-3H3,(H,22,23,24)(H,25,26,27,30);2-8,13-16H,9-12H2,1H3,(H,22,23,24);4-5,11-14,25H,6-10H2,1-3H3,(H,20,21,22);4-5,10-14,16,25H,6-9H2,1-3H3,(H,20,21,22);2-3,8-11,13,26H,4-7H2,1H3,(H,21,22,23)/t12-,13+,14?;14-,15+,16?;12-,13+,14?;12-,13+,14?,16-;9-,10+,11?,13?/m...1./s1
InChIKeyJXHJUFOVOVYQKI-FWTQYVMZSA-N
XLogP10.49
TPSA462.79 Ų
H-Bond Donors10
H-Bond Acceptors29
Rotatable Bonds20
Heavy Atoms140
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001948.31
LogP ≤ 510.49
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1029

Analyze (3aR,6aS)-N-[3-(2-hydroxy-2-methylpropoxy)-1,2,4-thiadiazol-5-yl]-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide;1-[(3aS,6aR)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-hydroxy-2,2-dimethylpropan-1-one;(2R)-1-[(3aS,6aR)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-hydroxy-3-methylbutan-1-one;1-[(3aS,6aR)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3,3-trifluoro-2-hydroxypropan-1-one;phenyl (3aS,6aR)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-N-[3-(2-hydroxy-2-methylpropoxy)-1,2,4-thiadiazol-5-yl]-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide;1-[(3aS,6aR)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-hydroxy-2,2-dimethylpropan-1-one;(2R)-1-[(3aS,6aR)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-hydroxy-3-methylbutan-1-one;1-[(3aS,6aR)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3,3-trifluoro-2-hydroxypropan-1-one;phenyl (3aS,6aR)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
The IUPAC name of (3aR,6aS)-N-[3-(2-hydroxy-2-methylpropoxy)-1,2,4-thiadiazol-5-yl]-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide;1-[(3aS,6aR)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-hydroxy-2,2-dimethylpropan-1-one;(2R)-1-[(3aS,6aR)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-hydroxy-3-methylbutan-1-one;1-[(3aS,6aR)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3,3-trifluoro-2-hydroxypropan-1-one;phenyl (3aS,6aR)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate (CID 159051288) is (3aR,6aS)-N-[3-(2-hydroxy-2-methylpropoxy)-1,2,4-thiadiazol-5-yl]-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide;1-[(3aS,6aR)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-hydroxy-2,2-dimethylpropan-1-one;(2R)-1-[(3aS,6aR)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-hydroxy-3-methylbutan-1-one;1-[(3aS,6aR)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3,3-trifluoro-2-hydroxypropan-1-one;phenyl (3aS,6aR)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate.
What is the SMILES notation for (3aR,6aS)-N-[3-(2-hydroxy-2-methylpropoxy)-1,2,4-thiadiazol-5-yl]-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide;1-[(3aS,6aR)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-hydroxy-2,2-dimethylpropan-1-one;(2R)-1-[(3aS,6aR)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-hydroxy-3-methylbutan-1-one;1-[(3aS,6aR)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3,3-trifluoro-2-hydroxypropan-1-one;phenyl (3aS,6aR)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
The canonical SMILES for (3aR,6aS)-N-[3-(2-hydroxy-2-methylpropoxy)-1,2,4-thiadiazol-5-yl]-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide;1-[(3aS,6aR)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-hydroxy-2,2-dimethylpropan-1-one;(2R)-1-[(3aS,6aR)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-hydroxy-3-methylbutan-1-one;1-[(3aS,6aR)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3,3-trifluoro-2-hydroxypropan-1-one;phenyl (3aS,6aR)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate is CC(C)[C@@H](O)C(=O)N1C[C@H]2CC(N(C)c3ncnc4[nH]ccc34)C[C@H]2C1.CN(c1ncnc2[nH]ccc12)C1C[C@@H]2CN(C(=O)C(C)(C)CO)C[C@@H]2C1.CN(c1ncnc2[nH]ccc12)C1C[C@@H]2CN(C(=O)C(O)C(F)(F)F)C[C@@H]2C1.CN(c1ncnc2[nH]ccc12)C1C[C@@H]2CN(C(=O)Nc3nc(OCC(C)(C)O)ns3)C[C@@H]2C1.CN(c1ncnc2[nH]ccc12)C1C[C@@H]2CN(C(=O)Oc3ccccc3)C[C@@H]2C1.
What is the InChIKey of (3aR,6aS)-N-[3-(2-hydroxy-2-methylpropoxy)-1,2,4-thiadiazol-5-yl]-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide;1-[(3aS,6aR)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-hydroxy-2,2-dimethylpropan-1-one;(2R)-1-[(3aS,6aR)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-hydroxy-3-methylbutan-1-one;1-[(3aS,6aR)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3,3-trifluoro-2-hydroxypropan-1-one;phenyl (3aS,6aR)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
The InChIKey is JXHJUFOVOVYQKI-FWTQYVMZSA-N. The full InChI is InChI=1S/C21H28N8O3S.C21H23N5O2.2C19H27N5O2.C17H20F3N5O2/c1-21(2,31)10-32-18-25-19(33-27-18)26-20(30)29-8-12-6-14(7-13(12)9-29)28(3)17-15-4-5-22-16(15)23-11-24-17;1-25(20-18-7-8-22-19(18)23-13-24-20)16-9-14-11-26(12-15(14)10-16)21(27)28-17-5-3-2-4-6-17;1-19(2,10-25)18(26)24-8-12-6-14(7-13(12)9-24)23(3)17-15-4-5-20-16(15)21-11-22-17;1-11(2)16(25)19(26)24-8-12-6-14(7-13(12)9-24)23(3)18-15-4-5-20-17(15)21-10-22-18;1-24(15-12-2-3-21-14(12)22-8-23-15)11-4-9-6-25(7-10(9)5-11)16(27)13(26)17(18,19)20/h4-5,11-14,31H,6-10H2,1-3H3,(H,22,23,24)(H,25,26,27,30);2-8,13-16H,9-12H2,1H3,(H,22,23,24);4-5,11-14,25H,6-10H2,1-3H3,(H,20,21,22);4-5,10-14,16,25H,6-9H2,1-3H3,(H,20,21,22);2-3,8-11,13,26H,4-7H2,1H3,(H,21,22,23)/t12-,13+,14?;14-,15+,16?;12-,13+,14?;12-,13+,14?,16-;9-,10+,11?,13?/m...1./s1.
What are the key properties of (3aR,6aS)-N-[3-(2-hydroxy-2-methylpropoxy)-1,2,4-thiadiazol-5-yl]-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide;1-[(3aS,6aR)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-hydroxy-2,2-dimethylpropan-1-one;(2R)-1-[(3aS,6aR)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-hydroxy-3-methylbutan-1-one;1-[(3aS,6aR)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3,3-trifluoro-2-hydroxypropan-1-one;phenyl (3aS,6aR)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
(3aR,6aS)-N-[3-(2-hydroxy-2-methylpropoxy)-1,2,4-thiadiazol-5-yl]-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide;1-[(3aS,6aR)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-hydroxy-2,2-dimethylpropan-1-one;(2R)-1-[(3aS,6aR)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-hydroxy-3-methylbutan-1-one;1-[(3aS,6aR)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3,3-trifluoro-2-hydroxypropan-1-one;phenyl (3aS,6aR)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate has a molecular weight of 1948.31 g/mol, XLogP of 10.49, 20 rotatable bonds, 10 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-N-[3-(2-hydroxy-2-methylpropoxy)-1,2,4-thiadiazol-5-yl]-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide;1-[(3aS,6aR)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-hydroxy-2,2-dimethylpropan-1-one;(2R)-1-[(3aS,6aR)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-hydroxy-3-methylbutan-1-one;1-[(3aS,6aR)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3,3-trifluoro-2-hydroxypropan-1-one;phenyl (3aS,6aR)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate is sourced from PubChem (CID 159051288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).