methyl 5-[(3aR)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyrazolo[1,5-a]pyrimidine-2-carboxylate

C28H27Cl2N5O4 — CID 134400468

About methyl 5-[(3aR)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyrazolo[1,5-a]pyrimidine-2-carboxylate

methyl 5-[(3aR)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyrazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 134400468) has the molecular formula C28H27Cl2N5O4 and a molecular weight of 568.46 g/mol. Its IUPAC name is methyl 5-[(3aR)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyrazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[(3aR)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyrazolo[1,5-a]pyrimidine-2-carboxylate
• PubChem CID: 134400468
• Molecular Formula: C28H27Cl2N5O4
• Molecular Weight: 568.46 g/mol
• Exact Mass: 567.14
• IUPAC Name: methyl 5-[(3aR)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyrazolo[1,5-a]pyrimidine-2-carboxylate
• SMILES: COC(=O)c1cc2nc(N3CC4CC(OCc5c(-c6c(Cl)cccc6Cl)noc5C5CC5)C[C@H]4C3)ccn2n1
• InChI: InChI=1S/C28H27Cl2N5O4/c1-37-28(36)22-11-24-31-23(7-8-35(24)32-22)34-12-16-9-18(10-17(16)13-34)38-14-19-26(33-39-27(19)15-5-6-15)25-20(29)3-2-4-21(25)30/h2-4,7-8,11,15-18H,5-6,9-10,12-14H2,1H3/t16-,17?,18?/m0/s1
• InChIKey: GXAJRFBTMHRMMY-AOCRQIFASA-N
• XLogP: 5.79
• TPSA: 94.99 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.46
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3aR)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyrazolo[1,5-a]pyrimidine-2-carboxylate?

The IUPAC name of methyl 5-[(3aR)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyrazolo[1,5-a]pyrimidine-2-carboxylate (CID 134400468) is methyl 5-[(3aR)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyrazolo[1,5-a]pyrimidine-2-carboxylate.

What is the SMILES notation for methyl 5-[(3aR)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyrazolo[1,5-a]pyrimidine-2-carboxylate?

The canonical SMILES for methyl 5-[(3aR)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyrazolo[1,5-a]pyrimidine-2-carboxylate is COC(=O)c1cc2nc(N3CC4CC(OCc5c(-c6c(Cl)cccc6Cl)noc5C5CC5)C[C@H]4C3)ccn2n1.

What is the InChIKey of methyl 5-[(3aR)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyrazolo[1,5-a]pyrimidine-2-carboxylate?

The InChIKey is GXAJRFBTMHRMMY-AOCRQIFASA-N. The full InChI is InChI=1S/C28H27Cl2N5O4/c1-37-28(36)22-11-24-31-23(7-8-35(24)32-22)34-12-16-9-18(10-17(16)13-34)38-14-19-26(33-39-27(19)15-5-6-15)25-20(29)3-2-4-21(25)30/h2-4,7-8,11,15-18H,5-6,9-10,12-14H2,1H3/t16-,17?,18?/m0/s1.

What are the key properties of methyl 5-[(3aR)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyrazolo[1,5-a]pyrimidine-2-carboxylate?

methyl 5-[(3aR)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyrazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 568.46 g/mol, XLogP of 5.79, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[(3aR)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyrazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 134400468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).