(3R,3aR,6aS)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-ethyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3R,3aR,6aS)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(2R,4R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2-difluoroethyl)-4-fluoropyrrolidine-2-carboxamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-2,5-dihydropyrrole-2-carboxamide

C78H71Cl4F11N24O4 — CID 158447551

About (3R,3aR,6aS)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-ethyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3R,3aR,6aS)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(2R,4R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2-difluoroethyl)-4-fluoropyrrolidine-2-carboxamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-2,5-dihydropyrrole-2-carboxamide

(3R,3aR,6aS)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-ethyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3R,3aR,6aS)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(2R,4R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2-difluoroethyl)-4-fluoropyrrolidine-2-carboxamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-2,5-dihydropyrrole-2-carboxamide (PubChem CID 158447551) has the molecular formula C78H71Cl4F11N24O4 and a molecular weight of 1759.38 g/mol. Its IUPAC name is (3R,3aR,6aS)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-ethyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3R,3aR,6aS)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(2R,4R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2-difluoroethyl)-4-fluoropyrrolidine-2-carboxamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-2,5-dihydropyrrole-2-carboxamide.

Molecular Properties

• Compound Name: (3R,3aR,6aS)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-ethyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3R,3aR,6aS)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(2R,4R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2-difluoroethyl)-4-fluoropyrrolidine-2-carboxamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-2,5-dihydropyrrole-2-carboxamide
• PubChem CID: 158447551
• Molecular Formula: C78H71Cl4F11N24O4
• Molecular Weight: 1759.38 g/mol
• Exact Mass: 1756.47
• IUPAC Name: (3R,3aR,6aS)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-ethyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3R,3aR,6aS)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(2R,4R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2-difluoroethyl)-4-fluoropyrrolidine-2-carboxamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-2,5-dihydropyrrole-2-carboxamide
• SMILES: CCNC(=O)[C@H]1[C@@H]2CCC[C@@H]2CN1c1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1.O=C(NCC(F)(F)F)[C@H]1C=CCN1c1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F.O=C(NCC(F)(F)F)[C@H]1[C@@H]2CCC[C@@H]2CN1c1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1.O=C(NCC(F)F)[C@H]1C[C@@H](F)CN1c1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F
• InChI: InChI=1S/C21H20ClF3N6O.C21H23ClN6O.C18H15ClF4N6O.C18H13ClF4N6O/c22-12-6-14-15(8-28-18(14)27-7-12)19-26-5-4-16(30-19)31-9-11-2-1-3-13(11)17(31)20(32)29-10-21(23,24)25;1-2-23-21(29)18-14-5-3-4-12(14)11-28(18)17-6-7-24-20(27-17)16-10-26-19-15(16)8-13(22)9-25-19;19-8-1-10-11(4-25-15(10)24-3-8)16-26-5-12(21)17(28-16)29-7-9(20)2-13(29)18(30)27-6-14(22)23;19-9-4-10-11(6-25-14(10)24-5-9)15-26-7-12(20)16(28-15)29-3-1-2-13(29)17(30)27-8-18(21,22)23/h4-8,11,13,17H,1-3,9-10H2,(H,27,28)(H,29,32);6-10,12,14,18H,2-5,11H2,1H3,(H,23,29)(H,25,26);1,3-5,9,13-14H,2,6-7H2,(H,24,25)(H,27,30);1-2,4-7,13H,3,8H2,(H,24,25)(H,27,30)/t11-,13-,17-;12-,14-,18-;9-,13-;13-/m1111/s1
• InChIKey: HDOPJNIPXRIPEP-JVMSNEHOSA-N
• XLogP: 13.72
• TPSA: 347.20 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 17
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1759.38
LogP ≤ 5	13.72
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6aS)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-ethyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3R,3aR,6aS)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(2R,4R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2-difluoroethyl)-4-fluoropyrrolidine-2-carboxamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-2,5-dihydropyrrole-2-carboxamide?

The IUPAC name of (3R,3aR,6aS)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-ethyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3R,3aR,6aS)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(2R,4R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2-difluoroethyl)-4-fluoropyrrolidine-2-carboxamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-2,5-dihydropyrrole-2-carboxamide (CID 158447551) is (3R,3aR,6aS)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-ethyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3R,3aR,6aS)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(2R,4R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2-difluoroethyl)-4-fluoropyrrolidine-2-carboxamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-2,5-dihydropyrrole-2-carboxamide.

What is the SMILES notation for (3R,3aR,6aS)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-ethyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3R,3aR,6aS)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(2R,4R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2-difluoroethyl)-4-fluoropyrrolidine-2-carboxamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-2,5-dihydropyrrole-2-carboxamide?

The canonical SMILES for (3R,3aR,6aS)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-ethyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3R,3aR,6aS)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(2R,4R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2-difluoroethyl)-4-fluoropyrrolidine-2-carboxamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-2,5-dihydropyrrole-2-carboxamide is CCNC(=O)[C@H]1[C@@H]2CCC[C@@H]2CN1c1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1.O=C(NCC(F)(F)F)[C@H]1C=CCN1c1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F.O=C(NCC(F)(F)F)[C@H]1[C@@H]2CCC[C@@H]2CN1c1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1.O=C(NCC(F)F)[C@H]1C[C@@H](F)CN1c1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F.

What is the InChIKey of (3R,3aR,6aS)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-ethyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3R,3aR,6aS)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(2R,4R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2-difluoroethyl)-4-fluoropyrrolidine-2-carboxamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-2,5-dihydropyrrole-2-carboxamide?

The InChIKey is HDOPJNIPXRIPEP-JVMSNEHOSA-N. The full InChI is InChI=1S/C21H20ClF3N6O.C21H23ClN6O.C18H15ClF4N6O.C18H13ClF4N6O/c22-12-6-14-15(8-28-18(14)27-7-12)19-26-5-4-16(30-19)31-9-11-2-1-3-13(11)17(31)20(32)29-10-21(23,24)25;1-2-23-21(29)18-14-5-3-4-12(14)11-28(18)17-6-7-24-20(27-17)16-10-26-19-15(16)8-13(22)9-25-19;19-8-1-10-11(4-25-15(10)24-3-8)16-26-5-12(21)17(28-16)29-7-9(20)2-13(29)18(30)27-6-14(22)23;19-9-4-10-11(6-25-14(10)24-5-9)15-26-7-12(20)16(28-15)29-3-1-2-13(29)17(30)27-8-18(21,22)23/h4-8,11,13,17H,1-3,9-10H2,(H,27,28)(H,29,32);6-10,12,14,18H,2-5,11H2,1H3,(H,23,29)(H,25,26);1,3-5,9,13-14H,2,6-7H2,(H,24,25)(H,27,30);1-2,4-7,13H,3,8H2,(H,24,25)(H,27,30)/t11-,13-,17-;12-,14-,18-;9-,13-;13-/m1111/s1.

What are the key properties of (3R,3aR,6aS)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-ethyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3R,3aR,6aS)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(2R,4R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2-difluoroethyl)-4-fluoropyrrolidine-2-carboxamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-2,5-dihydropyrrole-2-carboxamide?

(3R,3aR,6aS)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-ethyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3R,3aR,6aS)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(2R,4R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2-difluoroethyl)-4-fluoropyrrolidine-2-carboxamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-2,5-dihydropyrrole-2-carboxamide has a molecular weight of 1759.38 g/mol, XLogP of 13.72, 17 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3aR,6aS)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-ethyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3R,3aR,6aS)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(2R,4R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2-difluoroethyl)-4-fluoropyrrolidine-2-carboxamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-2,5-dihydropyrrole-2-carboxamide is sourced from PubChem (CID 158447551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).