1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl-[3-(2,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone;tert-butyl 5-[3-(2,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;2-chloro-4-isocyanopyrimidine;[3-(2,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[2-(4-isocyanopyrimidin-2-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methanone

C66H68ClF6N15O5 — CID 167689863

About 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl-[3-(2,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone;tert-butyl 5-[3-(2,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;2-chloro-4-isocyanopyrimidine;[3-(2,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[2-(4-isocyanopyrimidin-2-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methanone

1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl-[3-(2,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone;tert-butyl 5-[3-(2,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;2-chloro-4-isocyanopyrimidine;[3-(2,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[2-(4-isocyanopyrimidin-2-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methanone (PubChem CID 167689863) has the molecular formula C66H68ClF6N15O5 and a molecular weight of 1300.81 g/mol. Its IUPAC name is 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl-[3-(2,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone;tert-butyl 5-[3-(2,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;2-chloro-4-isocyanopyrimidine;[3-(2,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[2-(4-isocyanopyrimidin-2-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methanone.

Molecular Properties

• Compound Name: 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl-[3-(2,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone;tert-butyl 5-[3-(2,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;2-chloro-4-isocyanopyrimidine;[3-(2,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[2-(4-isocyanopyrimidin-2-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methanone
• PubChem CID: 167689863
• Molecular Formula: C66H68ClF6N15O5
• Molecular Weight: 1300.81 g/mol
• Exact Mass: 1299.51
• IUPAC Name: 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl-[3-(2,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone;tert-butyl 5-[3-(2,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;2-chloro-4-isocyanopyrimidine;[3-(2,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[2-(4-isocyanopyrimidin-2-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methanone
• SMILES: CC(C)(C)OC(=O)N1CC2CC(C(=O)N3N=CCC3c3cc(F)ccc3F)CC2C1.O=C(C1CC2CNCC2C1)N1N=CCC1c1cc(F)ccc1F.[C-]#[N+]c1ccnc(Cl)n1.[C-]#[N+]c1ccnc(N2CC3CC(C(=O)N4N=CCC4c4cc(F)ccc4F)CC3C2)n1
• InChI: InChI=1S/C22H20F2N6O.C22H27F2N3O3.C17H19F2N3O.C5H2ClN3/c1-25-20-5-6-26-22(28-20)29-11-14-8-13(9-15(14)12-29)21(31)30-19(4-7-27-30)17-10-16(23)2-3-18(17)24;1-22(2,3)30-21(29)26-11-14-8-13(9-15(14)12-26)20(28)27-19(6-7-25-27)17-10-16(23)4-5-18(17)24;18-13-1-2-15(19)14(7-13)16-3-4-21-22(16)17(23)10-5-11-8-20-9-12(11)6-10;1-7-4-2-3-8-5(6)9-4/h2-3,5-7,10,13-15,19H,4,8-9,11-12H2;4-5,7,10,13-15,19H,6,8-9,11-12H2,1-3H3;1-2,4,7,10-12,16,20H,3,5-6,8-9H2;2-3H
• InChIKey: WTQABYXWTSGPEB-UHFFFAOYSA-N
• XLogP: 11.99
• TPSA: 203.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1300.81
LogP ≤ 5	11.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl-[3-(2,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone;tert-butyl 5-[3-(2,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;2-chloro-4-isocyanopyrimidine;[3-(2,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[2-(4-isocyanopyrimidin-2-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methanone?

The IUPAC name of 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl-[3-(2,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone;tert-butyl 5-[3-(2,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;2-chloro-4-isocyanopyrimidine;[3-(2,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[2-(4-isocyanopyrimidin-2-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methanone (CID 167689863) is 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl-[3-(2,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone;tert-butyl 5-[3-(2,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;2-chloro-4-isocyanopyrimidine;[3-(2,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[2-(4-isocyanopyrimidin-2-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methanone.

What is the SMILES notation for 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl-[3-(2,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone;tert-butyl 5-[3-(2,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;2-chloro-4-isocyanopyrimidine;[3-(2,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[2-(4-isocyanopyrimidin-2-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methanone?

The canonical SMILES for 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl-[3-(2,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone;tert-butyl 5-[3-(2,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;2-chloro-4-isocyanopyrimidine;[3-(2,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[2-(4-isocyanopyrimidin-2-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methanone is CC(C)(C)OC(=O)N1CC2CC(C(=O)N3N=CCC3c3cc(F)ccc3F)CC2C1.O=C(C1CC2CNCC2C1)N1N=CCC1c1cc(F)ccc1F.[C-]#[N+]c1ccnc(Cl)n1.[C-]#[N+]c1ccnc(N2CC3CC(C(=O)N4N=CCC4c4cc(F)ccc4F)CC3C2)n1.

What is the InChIKey of 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl-[3-(2,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone;tert-butyl 5-[3-(2,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;2-chloro-4-isocyanopyrimidine;[3-(2,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[2-(4-isocyanopyrimidin-2-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methanone?

The InChIKey is WTQABYXWTSGPEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N6O.C22H27F2N3O3.C17H19F2N3O.C5H2ClN3/c1-25-20-5-6-26-22(28-20)29-11-14-8-13(9-15(14)12-29)21(31)30-19(4-7-27-30)17-10-16(23)2-3-18(17)24;1-22(2,3)30-21(29)26-11-14-8-13(9-15(14)12-26)20(28)27-19(6-7-25-27)17-10-16(23)4-5-18(17)24;18-13-1-2-15(19)14(7-13)16-3-4-21-22(16)17(23)10-5-11-8-20-9-12(11)6-10;1-7-4-2-3-8-5(6)9-4/h2-3,5-7,10,13-15,19H,4,8-9,11-12H2;4-5,7,10,13-15,19H,6,8-9,11-12H2,1-3H3;1-2,4,7,10-12,16,20H,3,5-6,8-9H2;2-3H.

What are the key properties of 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl-[3-(2,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone;tert-butyl 5-[3-(2,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;2-chloro-4-isocyanopyrimidine;[3-(2,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[2-(4-isocyanopyrimidin-2-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methanone?

1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl-[3-(2,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone;tert-butyl 5-[3-(2,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;2-chloro-4-isocyanopyrimidine;[3-(2,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[2-(4-isocyanopyrimidin-2-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methanone has a molecular weight of 1300.81 g/mol, XLogP of 11.99, 7 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl-[3-(2,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone;tert-butyl 5-[3-(2,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;2-chloro-4-isocyanopyrimidine;[3-(2,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[2-(4-isocyanopyrimidin-2-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methanone is sourced from PubChem (CID 167689863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).